Dynamic Disorder of Fe3+ Ions in the Crystal Structure of Natural Barioferrite
Abstract
:1. Introduction
2. Methods and Description
2.1. Geological Setting and Mineral Description
2.2. Methods of Investigation
2.3. Chemical Composition and Raman Spectroscopy
3. X-ray Diffraction Studies
3.1. Powder Diffraction Data
3.2. Single-Crystal X-ray Diffraction Data
4. Discussion
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Identification Code | 100 K | 200 K | 300 K | 400 K |
---|---|---|---|---|
Temperature (K) | 100(2) | 200(2) | 300(2) | 400(2) |
Crystal system, Z | Hexagonal | |||
Space group | P63/mmc | |||
a (Å) | 5.8920(2) | 5.8901(2) | 5.8901(2) | 5.8992(2) |
c (Å) | 23.1092(7) | 23.1171(7) | 23.1235(6) | 23.1891(9) |
Volume (Å3) | 694.78(5) | 694.57(4) | 694.75(4) | 698.87(6) |
ρcalc (g/cm3) | 5.183 | 5.184 | 5.183 | 5.152 |
μ (mm−1) | 14.131 | 14.136 | 14.132 | 14.049 |
F(000) | 1017.0 | 1017.0 | 1017.0 | 1017.0 |
Crystal size (mm3) | 0.20 × 0.09 × 0.07 | |||
Radiation | Mo Kα (λ = 0.71073) | |||
2θ range (°) | 7.054–64.038 | 7.05–63.804 | 7.048–61.54 | 7.028–64.436 |
hkl range | −8 ≤ h ≤ 8, −6 ≤ k ≤ 6, −33 ≤ l ≤ 33 | −8 ≤ h ≤ 8, −8 ≤ k ≤ 8, −32 ≤ l ≤ 32 | −7 ≤ h ≤ 7, −8 ≤ k ≤ 8, −32 ≤ l ≤ 28 | −8 ≤ h ≤ 8, −7 ≤ k ≤ 8, −32 ≤ l ≤ 32 |
Reflections collected | 3907 | 6363 | 6065 | 6804 |
Independent reflections | 501 [Rint = 0.0176, Rsigma = 0.0106] | 505 [Rint = 0.0300, Rsigma = 0.0148] | 461 [Rint = 0.0281, Rsigma = 0.0121] | 519 [Rint = 0.0279, Rsigma = 0.0118] |
Data/restraints/parameters | 501/0/42 | 508/0/42 | 461/0/42 | 519/0/42 |
GooF | 1.229 | 1.270 | 1.288 | 1.268 |
Final R indexes [I ≥ 2σ (I)] | R1 = 0.0142, wR2 = 0.0364 | R1 = 0.0207, wR2 = 0.0493 | R1 = 0.0161, wR2 = 0.0425 | R1 = 0.0173, wR2 = 0.0433 |
Final R indexes [all data] | R1 = 0.0164, wR2 = 0.0372 | R1 = 0.0234, wR2 = 0.0506 | R1 = 0.0179, wR2 = 0.0431 | R1 = 0.0193, wR2 = 0.0440 |
Largest difference peak/hole (e Å−3) | 0/53/−0.56 | 1.13/−0.99 | 0.43/−0.89 | 0.79/−1.16 |
Component (wt %) | Mean (n = 17) | Range | Standard Deviation. | Calculated on 19 O | |
---|---|---|---|---|---|
TiO2 | 3.05 | 2.90–3.27 | 0.09 | Ba | 0.85 |
SiO2 | 0.05 | 0.00–0.10 | 0.02 | Ca | 0.12 |
Fe2O3 | 80.47 | 78.89–81.53 | 0.72 | Sr | 0.03 |
Al2O3 | 2.22 | 2.11–2.38 | 0.06 | Asite | 1 |
BaO | 12.32 | 11.56–13.41 | 0.46 | Fe3+ | 10.72 |
MgO | 0.58 | 0.51–0.68 | 0.05 | Al | 0.46 |
CaO | 1.03 | 0.83–1.32 | 0.17 | Ti | 0.41 |
MnO | 0.18 | 0.11–0.23 | 0.04 | Mg | 0.15 |
SrO | 0.32 | 0.14–0.43 | 0.07 | Cu2+ | 0.09 |
CuO | 0.65 | 0.48–0.84 | 0.11 | Ca | 0.08 |
ZnO | 0.33 | 0.19–0.47 | 0.08 | Zn | 0.04 |
101.2 | 100.09–101.69 | Mn2+ | 0.03 | ||
Si | 0.01 | ||||
Msites | 11.99 |
Temperature: | 100 K | 200 K | ||||||||
Site | population | x/a | y/b | z/c | Ueq | Population | x/a | y/b | z/c | Ueq |
Ba1 | Ba0.89Ca0.011 | 2/3 | 1/3 | 1/4 | 0.0038(1) | Ba0.89Ca0.011 | 2/3 | 1/3 | 1/4 | 0.0063(1) |
Fe1 | Fe0.69Al0.31 | 0 | 0 | 0 | 0.0020(3) | Fe0.69Al0.31 | 0 | 0 | 0 | 0.0038(2) |
Fe2 | Fe0.96Ti0.04 | 0 | 0 | 1/4 | 0.0116(2) | Fe0.96Ti0.04 | 0 | 0 | 1/4 | 0.0154(2) |
Fe3 | Fe0.94Mg0.06 | 1/3 | 2/3 | 0.02730(3) | 0.0025(1) | Fe0.94Mg0.06 | 1/3 | 2/3 | 0.02729(3) | 0.0043(2) |
Fe4 | Fe0.94Ti0.06 | 0.33617(8) | 0.16809(4) | 0.10792(2) | 0.0026(1) | Fe0.94Ti0.06 | 0.33622(7) | 0.16811(4) | 0.10789(2) | 0.0044(1) |
Fe5 | Fe | 1/3 | 2/3 | 0.18977(3) | 0.0031(1) | Fe | 1/3 | 2/3 | 0.18974(3) | 0.0047(2) |
O1 | O | 0 | 0 | 0.1514(1) | 0.0043(5) | O | 0 | 0 | 0.15126(14) | 0.0057(6) |
O2 | O | 2/3 | 1/3 | 0.0555(1) | 0.0037(5) | O | 2/3 | 1/3 | 0.05564(15) | 0.0054(6) |
O3 | O | 0.5022(2) | 0.0043(3) | 0.1496(1) | 0.0035(3) | O | 0.5022(2) | 0.0044(4) | 0.14967(8) | 0.0056(4) |
O4 | O | 0.1543(2) | 0.3086(3) | 0.05198(5) | 0.0050(3) | O | 0.15399(19) | 0.3080(4) | 0.05197(9) | 0.0062(4) |
O5 | O | 0.1825(2) | 0.3651(5) | 1/4 | 0.0051(4) | O | 0.1825(3) | 0.3649(5) | 1/4 | 0.0066(5) |
Temperature: | 300 K | 400 K | ||||||||
Site | population | x/a | y/b | z/c | Ueq | population | x/a | y/b | z/c | Ueq |
Ba1 | Ba0.89Ca0.011 | 2/3 | 1/3 | 1/4 | 0.0082(1) | Ba0.89Ca0.011 | 2/3 | 1/3 | 1/4 | 0.0104(1) |
Fe1 | Fe0.69Al0.31 | 0 | 0 | 0 | 0.0049(2) | Fe0.69Al0.31 | 0 | 0 | 0 | 0.0063(2) |
Fe2 | Fe0.96Ti0.04 | 0 | 0 | 1/4 | 0.0184(3) | Fe0.96Ti0.04 | 0 | 0 | 1/4 | 0.0222(3) |
Fe3 | Fe0.94Mg0.06 | 1/3 | 2/3 | 0.0272(3) | 0.0052(2) | Fe0.94Mg0.06 | 1/3 | 2/3 | 0.02729(3) | 0.0066(1) |
Fe4 | Fe0.94Ti0.06 | 0.33623(7) | 0.16811(4) | 0.10789(2) | 0.00563(14) | Fe0.94Ti0.06 | 0.33624(7) | 0.16812(4) | 0.10789(2) | 0.00720(11) |
Fe5 | Fe | 1/3 | 2/3 | 0.18975(3) | 0.0055(1) | Fe | 1/3 | 2/3 | 0.18972(3) | 0.00744(14) |
O1 | O | 0 | 0 | 0.15107(13) | 0.0063(6) | O | 0 | 0 | 0.1509(1) | 0.0079(6) |
O2 | O | 2/3 | 1/3 | 0.0557(1) | 0.0063(6) | O | 2/3 | 1/3 | 0.0557(1) | 0.0076(6) |
O3 | O | 0.5022(2) | 0.0044(3) | 0.14958(7) | 0.0064(4) | O | 0.5024(2) | 0.0048(4) | 0.14951(8) | 0.0083(3) |
O4 | O | 0.1541(2) | 0.3082(4) | 0.05206(8) | 0.0073(4) | O | 0.1542(2) | 0.3084(4) | 0.05187(8) | 0.0088(3) |
O5 | O | 0.1821(3) | 0.3643(5) | 1/4 | 0.0080(5) | O | 0.1820(3) | 0.3639(5) | 1/4 | 0.0098(5) |
Temperature Bond | 100 K Mean | Temperature Bond | 200 K Mean | Temperature Bond | 300 K Mean | Temperature Bond | 400 K Mean | ||||
---|---|---|---|---|---|---|---|---|---|---|---|
Ba1‒O3 | x6 | 2.8624(16) | Ba1‒O3 | x6 | 2.8624(19) | Ba1‒O3 | x6 | 2.8646(18) | Ba1‒O3 | x6 | 2.8711(18) |
Ba1‒O5 | x6 | 2.9505(2) | Ba1‒O5 | x6 | 2.9495(2) | Ba1‒O5 | x6 | 2.9493(16) | Ba1‒O5 | x6 | 2.9537(2) |
<Ba1‒O> | 2.9061 | <Ba1‒O> | 2.906 | <Ba1‒O> | 2.907 | <Ba1‒O> | 2.913 | ||||
Fe1‒O4 | x6 | 1.980(2) | Fe1‒O4 | x6 | 1.9782(19) | Fe1‒O4 | x6 | 1.9796(19) | Fe1‒O4 | x6 | 1.9822(18) |
Fe2‒O1 | x2 | 2.278(3) | Fe2‒O1 | x2 | 2.283(3) | Fe2‒O1 | x2 | 2.288(3) | Fe2‒O1 | x2 | 2.298(3) |
Fe2‒O5 | x3 | 1.863(2) | Fe2‒O5 | x3 | 1.862(3) | Fe2‒O5 | x3 | 1.858(3) | Fe2‒O5 | x3 | 1.859(3) |
<Fe2‒O> | 2.028 | <Fe2‒O> | 2.030 | <Fe2‒O> | 2.041 | <Fe2‒O> | 2.034 | ||||
Fe3‒O2 | 1.914(3) | Fe3‒O2 | 1.917(4) | Fe3‒O2 | 1.916(2) | Fe3‒O2 | 1.922(3) | ||||
Fe3‒O4 | x3 | 1.914(2) | Fe3‒O4 | x3 | 1.917(2) | Fe3‒O4 | x3 | 1.915(4) | Fe3‒O4 | x3 | 1.9167(19) |
<Fe3‒O> | 1.914 | <Fe3‒O> | 1.917 | <Fe3‒O> | 1.917 | <Fe3‒O> | 1.919 | ||||
Fe4‒O1 | 1.9886(5) | Fe4‒O1 | 1.9867(17) | Fe4‒O1 | 1.9847(16) | Fe4‒O1 | 1.9866(17) | ||||
Fe4‒O2 | 2.0757(17) | Fe4‒O2 | 2.074(2) | Fe4‒O2 | 2.0750(19) | Fe4‒O2 | 2.0783(19) | ||||
Fe4‒O3 | x2 | 1.9399(10) | Fe4‒O3 | x2 | 1.9394(12) | Fe4‒O3 | x2 | 1.9385(12) | Fe4‒O3 | x2 | 1.9406(12) |
Fe4‒O4 | x2 | 2.0956(12) | Fe4‒O4 | x2 | 2.0943(15) | Fe4‒O4 | x2 | 2.0949(13) | Fe4‒O4 | x2 | 2.1013(14) |
<Fe4‒O> | 2.022 | <Fe4‒O> | 2.021 | <Fe4‒O> | 2.020 | <Fe4‒O> | 2.025 | ||||
Fe5‒O3 | x3 | 1.9562(16) | Fe5‒O3 | x3 | 1.9560(19) | Fe5‒O3 | x3 | 1.9574(19) | Fe5‒O3 | x3 | 1.9629(18) |
Fe5‒O5 | x3 | 2.0749(18) | Fe5‒O5 | x3 | 2.076(2) | Fe5‒O5 | x3 | 2.078(12) | Fe5‒O5 | x3 | 2.0847(19) |
<Fe5‒O> | 2.016 | <Fe5‒O> | 2.016 | <Fe5‒O> | 2.018 | <Fe5‒O> | 2.024 |
100 K | 200 K | |||||||||||
Atom | U11 | U22 | U33 | U23 | U13 | U12 | U11 | U22 | U33 | U23 | U13 | U12 |
Ba1 | 0.00371(12) | 0.00371(12) | 0.00389(17) | 0.000 | 0.000 | 0.00186(6) | 0.00695(15) | 0.00695(15) | 0.0050(2) | 0.000 | 0.000 | 0.00348(8) |
Fe1 | 0.0024(2) | 0.0024(2) | 0.0010(4) | 0.000 | 0.000 | 0.00121(12) | 0.0051(3) | 0.0051(3) | 0.0014(4) | 0.000 | 0.000 | 0.00253(15) |
Fe2 | 0.0012(2) | 0.0012(2) | 0.0323(6) | 0.000 | 0.000 | 0.00062(11) | 0.0032(3) | 0.0032(3) | 0.0400(7) | 0.000 | 0.000 | 0.00159(14) |
Fe3 | 0.00195(17) | 0.00195(17) | 0.0037(3) | 0.000 | 0.000 | 0.00097(8) | 0.0042(2) | 0.0042(2) | 0.0043(3) | 0.000 | 0.000 | 0.00212(11) |
Fe4 | 0.00195(16) | 0.00214(13) | 0.00356(16) | −0.00001(6) | −0.00003(11) | 0.00098(8) | 0.0042(2) | 0.00473(17) | 0.0041(2) | −0.00010(6) | −0.00021(12) | 0.00211(10) |
Fe5 | 0.00272(17) | 0.00272(17) | 0.0038(3) | 0.000 | 0.000 | 0.00136(8) | 0.0052(2) | 0.0052(2) | 0.0039(3) | 0.000 | 0.000 | 0.00258(10) |
O1 | 0.0032(7) | 0.0032(7) | 0.0064(12) | 0.000 | 0.000 | 0.0016(4) | 0.0054(9) | 0.0054(9) | 0.0064(14) | 0.000 | 0.000 | 0.0027(4) |
O2 | 0.0030(7) | 0.0030(7) | 0.0051(12) | 0.000 | 0.000 | 0.0015(4) | 0.0061(9) | 0.0061(9) | 0.0042(14) | 0.000 | 0.000 | 0.0030(5) |
O3 | 0.0022(5) | 0.0034(7) | 0.0054(7) | 0.0009(6) | 0.0004(3) | 0.0017(3) | 0.0051(6) | 0.0059(8) | 0.0059(9) | 0.0011(6) | 0.0005(3) | 0.0030(4) |
O4 | 0.0049(5) | 0.0053(7) | 0.0050(7) | 0.0010(6) | 0.0005(3) | 0.0026(4) | 0.0068(6) | 0.0073(9) | 0.0047(9) | 0.0008(7) | 0.0004(3) | 0.0036(5) |
O5 | 0.0052(8) | 0.0033(10) | 0.0062(10) | 0.000 | 0.000 | 0.0016(5) | 0.0092(10) | 0.0055(13) | 0.0039(12) | 0.000 | 0.000 | 0.0028(6) |
300 K | 400 K | |||||||||||
Atom | U11 | U22 | U33 | U23 | U13 | U12 | U11 | U22 | U33 | U23 | U13 | U12 |
Ba1 | 0.00855(16) | 0.00855(16) | 0.0075(2) | 0.000 | 0.000 | 0.00428(8) | 0.01059(14) | 0.01059(14) | 0.01000(19) | 0.000 | 0.000 | 0.00529(7) |
Fe1 | 0.0060(3) | 0.0060(3) | 0.0026(4) | 0.000 | 0.000 | 0.00300(15) | 0.0074(3) | 0.0074(3) | 0.0041(4) | 0.000 | 0.000 | 0.00371(14) |
Fe2 | 0.0036(3) | 0.0036(3) | 0.0480(8) | 0.000 | 0.000 | 0.00179(14) | 0.0044(3) | 0.0044(3) | 0.0579(8) | 0.000 | 0.000 | 0.00219(13) |
Fe3 | 0.0050(2) | 0.0050(2) | 0.0056(3) | 0.000 | 0.000 | 0.00251(11) | 0.00611(19) | 0.00611(19) | 0.0076(3) | 0.000 | 0.000 | 0.00305(9) |
Fe4 | 0.0048(2) | 0.00538(17) | 0.00608(19) | −0.00019(7) | −0.00037(13) | 0.00239(10) | 0.00589(18) | 0.00685(14) | 0.00853(18) | −0.00031(6) | −0.00062(12) | 0.00295(9) |
Fe5 | 0.0062(2) | 0.0062(2) | 0.0056(3) | 0.000 | 0.000 | 0.00312(11) | 0.00755(18) | 0.00755(18) | 0.0072(3) | 0.000 | 0.000 | 0.00377(9) |
O1 | 0.0054(9) | 0.0054(9) | 0.0083(13) | 0.000 | 0.000 | 0.0027(5) | 0.0068(8) | 0.0068(8) | 0.0100(13) | 0.000 | 0.000 | 0.0034(4) |
O2 | 0.0066(9) | 0.0066(9) | 0.0057(14) | 0.000 | 0.000 | 0.0033(5) | 0.0075(8) | 0.0075(8) | 0.0079(13) | 0.000 | 0.000 | 0.0038(4) |
O3 | 0.0060(6) | 0.0060(9) | 0.0074(8) | 0.0020(7) | 0.0010(3) | 0.0030(4) | 0.0068(5) | 0.0078(8) | 0.0107(8) | 0.0025(6) | 0.0012(3) | 0.0039(4) |
O4 | 0.0077(6) | 0.0078(9) | 0.0065(8) | 0.0005(7) | 0.0003(3) | 0.0039(5) | 0.0091(6) | 0.0093(8) | 0.0081(8) | 0.0006(6) | 0.0003(3) | 0.0047(4) |
O5 | 0.0104(10) | 0.0054(13) | 0.0066(11) | 0.000 | 0.000 | 0.0027(6) | 0.0125(9) | 0.0062(12) | 0.0085(11) | 0.000 | 0.000 | 0.0031(6) |
Polyhedron | Vol. (Å3) 100 K | Vol. (Å3) 200 K | Vol. (Å3) 300 K | Vol. (Å3) 400 K |
---|---|---|---|---|
Ba1 | 57.060 | 57.045 | 57.124 | 57.463 |
Fe1 | 10.318 | 10.273 | 10.304 | 10.340 |
Fe2 | 6.847 | 6.849 | 6.841 | 6.877 |
Fe3 | 3.591 | 3.606 | 3.596 | 3.615 |
Fe4 | 10.908 | 10.886 | 10.882 | 10.941 |
Fe5 | 10.680 | 10.687 | 10.720 | 10.815 |
© 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
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Krzątała, A.; Panikorovskii, T.L.; Galuskina, I.O.; Galuskin, E.V. Dynamic Disorder of Fe3+ Ions in the Crystal Structure of Natural Barioferrite. Minerals 2018, 8, 340. https://doi.org/10.3390/min8080340
Krzątała A, Panikorovskii TL, Galuskina IO, Galuskin EV. Dynamic Disorder of Fe3+ Ions in the Crystal Structure of Natural Barioferrite. Minerals. 2018; 8(8):340. https://doi.org/10.3390/min8080340
Chicago/Turabian StyleKrzątała, Arkadiusz, Taras L. Panikorovskii, Irina O. Galuskina, and Evgeny V. Galuskin. 2018. "Dynamic Disorder of Fe3+ Ions in the Crystal Structure of Natural Barioferrite" Minerals 8, no. 8: 340. https://doi.org/10.3390/min8080340