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Topological Features of the Alluaudite-Type Framework and Its Derivatives: Synthesis and Crystal Structure of NaMnNi2(H2/3PO4)3

Sergey M. Aksenov
Natalia A. Yamnova
Natalia A. Kabanova
Anatoly S. Volkov
Olga A. Gurbanova
Dina V. Deyneko
Olga V. Dimitrova
2 and
Sergey V. Krivovichev
Laboratory of Nature-Inspired Technologies and Environmental Safety of the Arctic, Kola Science Centre, Russian Academy of Sciences, 14 Fersman Str., 184209 Apatity, Russia
Department of Geology, Moscow State University, Vorobievy Gory, 119991 Moscow, Russia
Samara Center for Theoretical Materials Science, Samara State Technical University, Molodogvardeyskaya Str. 244, 443100 Samara, Russia
Institute of Experimental Mineralogy, Russian Academy of Sciences, 4 Akademika Osip’yana Str., 142432 Chernogolovka, Russia
Department of Chemistry, Moscow State University, Vorobievy Gory, 119991 Moscow, Russia
Nanomaterials Research Centre, Kola Science Center, Russian Academy of Sciences, Fersmana Str. 14, 184209 Apatity, Russia
Department of Crystallography, Institute of Earth Sciences, St Petersburg State University, University Embankment 7/9, 199034 St Petersburg, Russia
Author to whom correspondence should be addressed.
Crystals 2021, 11(3), 237;
Submission received: 8 November 2020 / Revised: 23 February 2021 / Accepted: 24 February 2021 / Published: 26 February 2021
(This article belongs to the Special Issue Crystal Chemistry and Properties of Minerals)


A new sodium manganese-nickel phosphate of alluaudite supergroup with the general formula NaMnNi2(H2/3PO4)3 was synthesized by a hydrothermal method. The synthesis was carried out in the temperature range from 540 to 660 K and at the general pressure of 80 atm from the oxides mixture in the molar ratio MnCl2: 2NiCl2: 2Na3PO4: H3BO3: 10H2O. The crystal structure was studied by a single-crystal X-ray diffraction analysis: space group C2/c (No. 15), a = 16.8913(4), b = 5.6406(1), c = 8.3591(3) Å, β = 93.919(3), V = 794.57(4) Å3. The compound belongs to the alluaudite structure type based upon a mixed hetero-polyhedral framework formed by MX6-octahedra and TX4-tetrahedra. The characteristic feature of the title compound is the absence of cations or H2O molecules in channel II, while the negative charge of the framework is balanced by the partial protonation of PO4 tetrahedra. The presence of the transition metals at the A-type sites results in the changes of stoichiometry and the local topological features. Topological analysis of the hetero-polyhedral alluaudite-type frameworks and its derivatives (johillerite-, KCd4(VO4)3-, and keyite-type) and quantitative characterization of their differences was performed by means of natural tilings.

1. Introduction

Inorganic nickel phosphates attract interest because of their magnetic [1,2,3,4] and electrical [5,6,7] properties. Among them, compounds containing heteropolyhedral frameworks based upon the condensation of PO4 tetrahedra and NiO6 octahedra are related to zeolites and zeolite-type materials [8,9,10,11] and, owing to the presence of wide channels and cavities, possess interesting sorption and ion-exchange properties [12,13,14,15].
The alluaudite structure type (named after the mineral alluaudite, NaMnFe3+2(PO4)3 [16]) corresponds to natural oxysalts of the alluaudite supergroup [17] and synthetic compounds [18,19] with the general formula [A2A2′A2″2][A1A1′A1″2]{M1M22(TO4)3}, where M and T are octahedral and tetrahedral cations A1, A1′, and A1″ are cation sites located in the channel I A2, A2′, and A2″ are cation sites in channel II. Figure and square brackets denote the compositions of the framework and extra framework cations, respectively [19,20,21]. Because of the wide isomorphism in the cationic and anionic parts of the alluaudite-type structures, they attract interest as advanced materials for Li-ion batteries [22,23,24,25,26,27,28]. Despite the observed chemical diversity, Ni-containing alluaudite-type compounds are represented only by anhydrous phosphates Na2MNi2(PO4)3 (M = Fe, Al) [29,30] and CaFeNi2(PO4)3 [31], mixed phosphate-hydrogen phosphate AgNi3(PO4)(HPO4)2 [32], sulfate Na2Ni2(SO4)3 [33,34], and mixed sulfate-selenate Na3Ni1.5(SO4)3-1.5x(SeO4)1.5x [35].
The present work continues our systematic study of topologic features of compounds with hetero-polyhedral frameworks [36,37,38,39,40] and their comparison with zeolites. Here we report the results of hydrothermal synthesis of novel mixed nickel-manganese phosphate with an alluaudite-type structure and its characterization by the means of single-crystal X-ray diffraction analysis.

2. Materials and Methods

2.1. Synthesis and Sample Characterization

Single crystals of NaMnNi2(H2/3PO4)3 (1) were synthesized by a hydrothermal method. The synthesis was carried out in the temperature range from 540 to 660 K and at the general pressure of 80 atm from the mixture of oxides taken in the molar ratio MnCl2: 2NiCl2: 2Na3PO4: H3BO3: 10H2O. A standard Cu-lined stainless steel autoclave of 5 mL capacity was used. The coefficient of the autoclave filling was selected so that the pressure was constant. The experimental duration was 20 days and corresponds to the full completion of the chemical reaction. Final cooling after the synthesis experiment to room temperature was done over 24 h. The precipitate was separated by filtration and washed several times with hot distilled water and finally dried at room temperature for 12 h. The reaction products were small green crystals of the new phase in the estimated yield of 5%, which have been selected manually for the further studies.
The elemental contents of the selected crystals were determined by a Jeol JSM6480LV scanning electron microscope equipped with an INCA Wave 500 wave length spectrometer. The conditions of analysis were: accelerating voltage of 20 kV, a current of 20 nA, and a beam diameter 3 of μm. Chemical composition of 1 is (at.%): Na 5.86, Mn 6.59, Ni 9.58, P 16.56, O 61.41.

2.2. Single Crystal X-ray Diffraction Analysis

A yellow, round-shaped grain of 1 (0.04 × 0.05 × 0.11 mm3) was selected carefully under a polarizing microscope and used for single-crystal X-ray diffraction data collection. The single-crystal X-ray diffraction data were collected at room temperature on an Xcalibur S Oxford Diffraction diffractometer with graphite monochromatized MoKα radiation (λ = 0.71073 Å) and a CCD detector using the ω scanning mode. The raw data were integrated and then scaled, merged, and corrected for Lorentz-polarization effects using the CrysAlis package [41]. The C2/c (No. 15) space group was chosen based on the reflection statistics and confirmed by the successful refinement of the crystal structure. The experimental details of the data collection and refinement are listed in Table 1.
The structural determinations and refinements were carried out using the Jana2006 program package [42]. Atomic scattering factors for neutral atoms together with anomalous dispersion corrections were taken from International Tables for Crystallography [43]. Illustrations were produced with the Jana2006 program package in combination with the program DIAMOND 3 [44]. The distribution of cations on the structural A-, M1, and M2-sites was proposed taking into account site-scattering factors [45], interatomic distances and ionic radii of the cations. Table 2 lists the fractional atomic coordinates, occupancies, site symmetries and equivalent atomic displacement parameters (Ueq). Selected interatomic distances are given in Table 3. CDS 2042360 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via, accessed on 24 February 2021, or by emailing [email protected], or by contacting The Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge CB2 1EZ, UK, fax: +44 1223 336033.
Bond-valence sums (BVS, Table 4) can be used for the indirect verification of mixed oxygen/hydroxyl site presence in the structure. BVS calculations were calculated using the bond valence parameters for the Na+–O, Mn2+–O, Ni2+–O, and P5+–O bonds [46].

2.3. Topological Analysis and Complexity Calculations

Topological analysis of the frameworks was performed by means of natural tilings (the smallest polyhedral cationic clusters forming a framework) analysis of the 3D cation nets [47]. The complexity parameters were calculated as the Shannon information amounts per atom (IG) and per reduced unit cell (IG,total) [48,49]. The topological and complexity analysis was done using the ToposPro software [50].

3. Results

3.1. Crystal Structure

The crystal structure of NaMnNi2(H2/3PO4)3 (Figure 1) is similar to other members of the alluaudite supergroup [16,17] and is based upon zig-zag chains of edge-sharing M1O6 and M2O6 octahedra formed by Mn and Ni atoms, respectively. The mean <M-O> distances in the octahedra (<M1–O> = 2.219 Å; <M2–O> = 2.093 Å) are in good agreement with the ionic radii of these elements (r(Mn2+) = 0.83 Å, r(Ni2+) = 0.69 Å [51]). The chains are linked by P1Ø4- and P2Ø4-tetrahedra (Ø = O2–, OH) forming a hetero-polyhedral framework that contains two types of channels with hexagonal cross-sections. Sodium atoms fill channel I at the A1′-site with the coordinates (0 ~½ ~¼) at the center of a large eight-vertex polyhedron with the mean distance <A1′–O> = 2.640 Å. The refined detailed crystal chemical formula can be written as (Z = 4): □NaMnNi2(HPO4)(H0.5PO4)2 (where ‘□’ means vacancy at A2-site).
The systematic of the alluaudite-type compounds has previously been reported on the basis of the distribution of extra-framework cations within the channels [19]. The studied compounds belongs to the “KCd4(VO4)3” subgroup [52] with the general formula A2A1′{M1M22(TO4)} [19]. The main characteristic feature of 1 is the absence of any cations or H2O molecules in the channel II [A(2) = □] with the negative charge of the framework balanced by the partial protonation of PO4 tetrahedra (Table 3). The compound Na2FeNi2(PO4)3 reported in Reference [29] belongs to the same family, but differs from 1 by the presence of Na in both types of channels (<Na(A1′)–O> = 2.625 Å, <Na(A2)–O> = 2.525 Å) and by the absence of hydroxyl groups. The M1O6- and M2O6-octahedra of the heteropolyhedral framework in the compound Na2FeNi2(PO4)3 are occupied by Fe3+ and Ni atoms, respectively, with the following mean <M-O> distances: <M1–O> = 2.137 Å, <M2–O> = 2.043 Å [29].

3.2. Hydrogen Bonding

In the crystal structure of 1, channel II is filled only by statistically disordered hydrogen atoms of P1Ø4- and P2Ø4-tetrahedra (Figure 2a). The strong hydrogen bonds are formed between O2-oxygens and O4-oxygens with the distance O2⋯O4 = 2.482(7) Å and possible local distributions of hydrogens are shown in Figure 2b–e. Based on the Libowitzky equations [53]:
ν ( cm 1 ) = 3592 304 × 10 9 × exp [ d ( O O ) / 0.1321 ]
ν ( cm 1 ) = 3632 1.79 × 10 6 × exp [ d ( H O ) / 0.2146 ]
the following vibrations should be observed in the IR spectrum: ~1488 cm−1 (O⋯O), ~2385 cm−1 (H⋯O), and ~2.129 cm−1 (H⋯O).
The mixed phosphates-hydrous phosphates are well-known [54,55,56,57,58]. In the crystal structures of NaMn3(PO4)(HPO4)2 [54] and NaMg3(PO4)(HPO4)2 [58] with the localized position of hydrogens the similar scheme of hydrogen bonds is reported. Moreover, for mixed arsenate-hydrous arsenate, a good agreement between observed and calculated stretching vibrations in the IR spectrum was shown [59].

4. Discussion

4.1. General Formula and Stoichiometry of the Alluaudite-type Heteropolyhedral Framework

The crystal structures of minerals and synthetic compounds with the alluaudite structure type are based upon a mixed hetero-polyhedral MT-framework of MX6-octahedra and TX4-tetrahedra [60,61,62] containing two types of symmetrically non-equivalent M1X6-octahedra and M2X6-octahedra and two types of symmetrically non-equivalent T1X4- tetrahedra and T2X4-tetrahedra. The anionic X-ligands of the framework are represented by bridging O atoms shared between two (pII-ligands [60,61]) as well as three M and T cations (pIII-ligands). The general crystal chemical formula of the framework (taking into account the degree of sharing of X-ligands) can be written as:
{ M 1 ( M 2 ) 2 ( T 1 X 2 ( p II + p III ) ) ( T 2 X 2 ( p II + p III ) ) 2 } W
{ M 1 ( M 2 ) 2 T 1 ( T 2 ) 2 X 6 ( p II + p III ) } W ,
which the charge (W) determined by the oxidation states of the M-cations and T-cations.
As it was mentioned above, in the majority of the alluaudite-type structures, the anionic X-ligands are represented by the oxygen atoms. However, in the case of the charge deficiency of bridging pII-ligands, they could be partially protonated and Equation (4) can be rewritten as:
{ M 1 ( M 2 ) 2 T 1 ( T 2 ) 2 X 6 ( ( 1 x ) p II + p III ) X 6 x p II } W .
If X = O2– and X′ = (OH), Formula (5) can also be modified as:
{ M 1 ( M 2 ) 2 T 1 ( T 2 ) 2 O 6 ( ( 1 x ) p II + p III ) OH 6 x p II } W ,
where x = 0–1. The charge of the alluaudite-type framework can be defined using the following equation:
W = V M 1 + 2 V M 2 + V T 1 + 2 V T 2 24 + 6 x ,
where VM and VT are the valences of the M and T cations, respectively.
The simplified formula is:
{ M 3 ( T O 4 2 x OH 2 x ) 3 } W .
Formulas (5) and (6) indicate that the electroneutral framework (W = 0) is possible in the case of M = Me2+ (e.g., Me = Mn2+, Ni2+, etc.), T = T6+ (S6+, Se6+, Mo6+, etc.), and x = 0. However, such alluaudite-type compounds with the neutral frameworks have not been found so far and, typically, the framework has a negative charge (W < 0) balanced by the extra-framework A-type cations. Large A-cations as well as H2O molecules may occupy channels of two types characterized by the different topologies: [32.42.62/2] (channel I) and [38.44.62/2] (channel II) (Figure 3). The alluaudite-type framework density [8] is 27.57 (M+T)/1000 Å and the information-based complexity parameters [48,49] are: v = 36 atoms, IG = 3.281 bit/atom, and IG,total = 118.117 bit/unit cell.
In accordance with the rules for the description of ordered microporous and mesoporous materials with inorganic hosts approved by the International Zeolite Association, the crystal chemical formula for such a material has to be written in the following order: |guest composition| [host composition] h{dimensionality of the host Dh} p{dimensionality of the pore system Dp–shape of the pore n i m i direction of the channel [uvw]} (symmetry) [44,45]. Consequently, the general crystal chemical formula of the studied compounds and related materials (Table 3) can be written as follows (Z = 1):
| A 2 y [ 4 8 ] ( , H 2 O ) y |   [ M 3 [ 6 ] ( T [ 4 ] O 4 2 x OH 2 x ) 3 ]   { 3 } h   { 1 [ 3 2 4 2 6 2 / 2 ] [ 001 ] 1 [ 3 8 4 4 6 2 / 2 ] [ 001 ] } p   ( C 2 / c ) ,
That indicates that (1) the guests are A-cations (with the coordination numbers ranging from 4 to 8) and H2O molecules, and (2) the 3D host structure is formed by octahedral M-cations and tetrahedral T-cations and consists of two different, unidimensional channels extending along [001] with the topologies [324262/2] and [384462/2] [both channels have a 6-membered ring (6R) pore opening], respectively.

4.2. The Influence of the Hetero-Polyhedral Substitutions at Extraframework A-Sites on the Stoichiometry of the Alluaudite-Type Framework

In the alluaudite-type structures, extra-framework alkaline and alkaline-earth A-cations may possess high mobility and migrate along the channels. Moreover, transition metal cations can also fill the channels through incorporation into the A(1)′-site (the 4e Wyckoff site with the coordinates (0 y ¼), y ~ 0.25) or A(2)-site (the 4a site with the coordinates (0 0 0)) in the centers of flat squares. The incorporation of these elements changes the ratio between the pII- and pIII-type X-ligands as well as the topology of the framework. As a result, Formula (4) can be rewritten as:
{ A ( 1 ) M 1 ( M 2 ) 2 T 1 ( T 2 ) 2 X 2 p II + 10 p III } W
{ A ( 2 ) M 1 ( M 2 ) 2 T 1 ( T 2 ) 2 X 2 p II + 10 p III } W ,
where x = 0–1. The derivative of the alluaudite-type framework containing occupied A(1)′ sites is described by the formula (10) and can be denoted as the johillerite-type (by the analogy with the mineral johillerite, NaCuMgMg2(AsO4)3 [63,64]), while the derivative with the occupied A(2) sites and the formula (11) is denoted as the KCd3(VO4)3-type [52,65]. Taking into account that both derivatives also contain bridging pII-type X-ligands that can be partially protonated, Formulas (10) and (11) can be modified as:
{ A ( 1 ) M 1 ( M 2 ) 2 T 1 ( T 2 ) 2 X 2 ( ( 1 x ) p II + 5 p III ) X 2 x p II } W
{ A ( 2 ) M 1 ( M 2 ) 2 T 1 ( T 2 ) 2 X 2 ( ( 1 x ) p II + 5 p III ) X 2 x p II } W .
If X = O2– and X′= OH, Formulas (12) and (13) can be simplified by the following.
{ A M 3 ( T O 4 0.66 x OH 0.66 x ) 3 } W .
The keyite-type derivative of the alluaudite-type framework is characterized by the presence of transition metals in both A(1)′ and A(2) sites. Its general formula can be written as:
{ A ( 1 ) A ( 2 ) M 1 ( M 2 ) 2 T 1 ( T 2 ) 2 X 12 p III } W
Because of the absence of the pII-type X-ligands, the protonation is no longer possible (X = O2-) and the simplified formula of the keyite-type derivative (named after the mineral keyite, (□0.5Cu0.5)CuCdZn2(AsO4)3·H2O [66]) is:
{ A 2 M 3 ( T O 4 ) 3 } W

4.3. Topological Features of Alluaudite-Type Framework and Its Derivatives

The presence of transition metals at the A sites of the alluaudite-type framework results in the changes of stoichiometry and the local topological features. The topological analysis using a ToposPro software [50] makes it possible to find common tilings in generally similar heteropolyhedral frameworks of aluaudite-type and its derivatives (the johillerite, KCd4(VO4)3, and keyite types) and to investigate their differences.
An ‘empty’ parent alluaudite-type framework consists of four natural tilings: (2T3M)-[43] (formed by two T-cations and three M-cations), (2T3M)-[32.42], (4T5M)-[32.42.62], and (6T8M)-[38.44.62] (Figure 4a). The occupancy of the A sites by additional transition metal cations changes the topology of its derivatives significantly. The johillerite-type derivative (with the occupied A(1)′-site in channel I) is formed by five types of natural tiles. Among them, the (2T3M)-[43], (2T3M)-[32.42], and (4T5M)-[32.42.62] tilings are identical to those in the parent alluaudite-type framework, while the (6T8M2A)-[320.44] and (2T4M)-[34.42] tilings are unique (Figure 4b). The KCd4(VO4)3-type derivative (the A(2)-site is occupied in channel II) is also characterized by the presence of five types of tilings: the (2T3M)-[32.42] and (4T5M)-[32.42.62] tilings are identical to those of the parent framework, while the (3T5M2A)-[310.43], (3T2M1A)-[32.43], and (2T4M)-[34.42] tilings are unique (Figure 4c). In the keyite-type derivative (both channels I and II are filled by cations at the A(1)′- and A(2)-sites). There are five types of natural tilings (Figure 4d): (2T3M)-[43] is identical to that in the parent structure, while the (6T8M2A)-[320.44] tiling is identical to that in johillerite. The (1T2M1A)-[34], (2T3M1A)-[34.42] (topologically identical to other [34.42] tilings, but chemically different) and (3T3M2A)-[36.43] tilings are unique and appear due to the presence of cations in both types of channels. Comparative data on the general features of the alluaudite-type frameworks and its derivatives are summarized in Table 5.

5. Conclusions

The occupancy of the A sites by additional transition metal cations significantly changes the topology of its derivatives. Detailed analysis of the alluaudite-type framework as well as its derivatives shows the influence of the different types of the cation arrangement within extra-framework sites on the stoichiometry (the possible amount of OH groups), complexity parameters of the frameworks, and types of natural tiling.

Author Contributions

Conceptualization, S.M.A., N.A.Y. and S.V.K. Synthesis, A.S.V. and O.V.D. Formal analysis, N.A.K., O.A.G., and D.V.D. Writing—original draft preparation, S.M.A., N.A.Y., and S.V.K. Supervision, S.V.K. All authors have read and agreed to the published version of the manuscript.


This research was funded by the Russian Science Foundation, grant numbers 20-77-10065 (Topological and modular analysis; complexity calculations) and 19-77-10013 (Single-crystal X-ray analysis).


The authors are grateful to three reviewers and the Special issue editors Professor Igor V. Pekov and Natalia V. Zubkova for their useful comments and suggestions.

Conflicts of Interest

The authors declare no conflict of interest.


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Figure 1. General view of the crystal structure of 1.
Figure 1. General view of the crystal structure of 1.
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Figure 2. The statistical arrangement of hydrogen atoms in the crystal structure of 1 (a) and possible models of local hydrogen bonds (be).
Figure 2. The statistical arrangement of hydrogen atoms in the crystal structure of 1 (a) and possible models of local hydrogen bonds (be).
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Figure 3. General view of the topology of the alluaudite-type framework and channels I and II.
Figure 3. General view of the topology of the alluaudite-type framework and channels I and II.
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Figure 4. Alluaudite type framework (a) and its derivatives: johillerite-type (b), KCd4(VO4)3-type (c), and keyite-type (d). General view and natural tilings.
Figure 4. Alluaudite type framework (a) and its derivatives: johillerite-type (b), KCd4(VO4)3-type (c), and keyite-type (d). General view and natural tilings.
Crystals 11 00237 g004
Table 1. Crystal data, data collection and refinement procedural results.
Table 1. Crystal data, data collection and refinement procedural results.
Crystal Data
Formula weight (g)482.2
Temperature (K)293(2)
Cell settingMonoclinic
Space groupC2/c (№ 15)
Lattice parameters
a (Å)12.019(3)
b (Å); β (°)12.1217(18), 114.30(3)
c (Å)6.5549(16)
Calculated density, Dx (g cm−3)3.680
Crystal size (mm)0.04 × 0.05 × 0.11
Crystal formIrregular grain
Crystal colorYellow
Data Collection
DiffractometerXcalibur Oxford Diffraction
Radiation, λMoKα, 0.7107
Absorption coefficient, μ (mm−1)6.387
F (000)932
Data range θ (º), h, k, l4.48–34.91,
–19 < h < 17,
–19 < k < 15,
–8 < l < 10
No. of measured reflections4723
Total reflections (Ntot)/unique (Nref)708/535
Rint (%)11.12
Criterion for observed reflectionsI > 2σ(I)
Refinement onFull-matrix least squares on F2
Weight scheme1/(σ2I + 0.0001I)
GOF (Goodness of fit)1.01
Min./max. residual e density, (eÅ–3)–0.78/0.76
Table 2. Fractional site coordinates, equivalent displacement parameters (Ueq, Å2), site multiplicities (Mult.), the number of electrons associated with the atoms at the site (ecalc), and site composition for NaMnNi2(H2/3PO4)3.
Table 2. Fractional site coordinates, equivalent displacement parameters (Ueq, Å2), site multiplicities (Mult.), the number of electrons associated with the atoms at the site (ecalc), and site composition for NaMnNi2(H2/3PO4)3.
T100.1888(2)0.250.0091(11))4 P
T20.7811(2)0.3919(2)0.3847(3)0.0088(8)8 P
O10.6592(4)0.1706(4)0.3939(9)0.010(2)8 O
O20.6437(5)0.4138(4)0.3391(9)0.010(2)8 O
O30.6559(5)0.0023(4)0.1005(9)0.010(2)8 O
O40.8959(5)0.1133(4)0.2440(10)0.014(2)8 O
O50.5400(5)0.2370(4)–0.0384(9)0.010(2)8 O
O60.7834(5)0.3238(4)0.1901(8)0.010(2)8 O
Table 3. Selected interatomic distances (Å) for NaMnNi2(H2/3PO4)3.
Table 3. Selected interatomic distances (Å) for NaMnNi2(H2/3PO4)3.
BondDistance, ÅBondDistance, Å
A1′O32.327(5) × 2M1O52.198(7) × 2
O32.490(7) × 2 O12.201(5) × 2
O52.745(7) × 2 O22.259(5) × 2
O62.996(7) × 2Mean 2.219
Mean 2.640ΔM1 1.60
M2O32.053(5)T1O41.538(6) × 2
O12.088(7) O51.554(6) × 2
O62.092(5)Mean 1.546
O52.111(5) O11.529(5)
O62.117(6) O61.529(6)
Mean 2.093 O21.575(7)
ΔM2 0.97Mean 1.539
Table 4. Bond-valence analysis (v.u. = valence units) for NaMnNi2(H2/3PO4)3.
Table 4. Bond-valence analysis (v.u. = valence units) for NaMnNi2(H2/3PO4)3.
O1 0.33×2↓0.33 1.271.93
O2 0.28×2↓ 1.121.40
O3(0.24 + 0.16)×2↓ 0.36 1.302.06
O4 0.321.24×2↓ 1.56
O50.08×2↓0.33×2↓0.311.19×2↓ 1.91
O60.04×2↓ 0.32 + 0.30 1.271.93
Table 5. Crystal data, data collection and refinement procedural results.
Table 5. Crystal data, data collection and refinement procedural results.
Type of the FrameworkNatural TilingsComplexity Parameters
(bit/unit cell)
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Aksenov, S.M.; Yamnova, N.A.; Kabanova, N.A.; Volkov, A.S.; Gurbanova, O.A.; Deyneko, D.V.; Dimitrova, O.V.; Krivovichev, S.V. Topological Features of the Alluaudite-Type Framework and Its Derivatives: Synthesis and Crystal Structure of NaMnNi2(H2/3PO4)3. Crystals 2021, 11, 237.

AMA Style

Aksenov SM, Yamnova NA, Kabanova NA, Volkov AS, Gurbanova OA, Deyneko DV, Dimitrova OV, Krivovichev SV. Topological Features of the Alluaudite-Type Framework and Its Derivatives: Synthesis and Crystal Structure of NaMnNi2(H2/3PO4)3. Crystals. 2021; 11(3):237.

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Aksenov, Sergey M., Natalia A. Yamnova, Natalia A. Kabanova, Anatoly S. Volkov, Olga A. Gurbanova, Dina V. Deyneko, Olga V. Dimitrova, and Sergey V. Krivovichev. 2021. "Topological Features of the Alluaudite-Type Framework and Its Derivatives: Synthesis and Crystal Structure of NaMnNi2(H2/3PO4)3" Crystals 11, no. 3: 237.

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