Sharyginite, Ca3TiFe2O8, A New Mineral from the Bellerberg Volcano, Germany
Abstract
:1. Introduction
2. Occurrence, Geological Settings, Physical and Optical Properties of Sharyginite
3. Materials and Methods
4. Results
4.1. Chemical Composition
4.2. X-ray Crystallography
4.3. Crystal Structure
4.4. Raman Spectroscopy
5. Discussion
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Rmax/Rmin (%) | λ (nm) | Rmax/Rmin (%) | λ (nm) |
---|---|---|---|
18.7/17.6 | 400 | 14.8/14.2 | 560 |
18.3/17.4 | 420 | 14.7/14.1 | 580 |
17.0/16.0 | 440 | 14.6/14.1 | 589 (COM) |
16.4/15.6 | 460 | 14.6/14.1 | 600 |
16.1/15.5 | 470 (COM) | 14.6/14.0 | 620 |
15.9/15.4 | 480 | 14.6/14.0 | 640 |
15.5/14.9 | 500 | 14.5/13.9 | 650 (COM) |
15.2/14.5 | 520 | 14.4/13.7 | 660 |
15.0/14.3 | 540 | 14.3/13.5 | 680 |
14.9/14.2 | 546 (COM) | 14.1/13.4 | 700 |
Crystal Data | |
Chemical formula | Ca3TiFe1.68Al0.32O8 |
Crystal system | orthorhombic |
Space group | P21ma |
Unit-cell dimensions | a = 5.423(2) Å |
b = 11.150(8) Å | |
c = 5.528(2) Å | |
Unit cell volume | 334.3(3) Å3 |
Formula weight | 398.6 |
Density (calculated) | 3.943 g/cm3 |
Z Crystal size | 2 60 × 40 × 40 µm |
Data Collection | |
Diffractometer | beamline X06DA, Swiss Light Source multi-axis goniometer PRIGo, PILATUS 2M-F detector |
Radiation wavelength | 0.7085 Å |
Detector to sample distance | 120 mm |
Oscillation range | 0.1° |
No. of frames measured | 1800 |
Time of exposure | 0.1 s |
Reflection ranges | −7 ≤ h ≤ 7; −16 ≤ k ≤ 10; −7 ≤ l ≤ 7 |
Reflection measured | 1810 |
Rint | 0.026 |
Refinement of Structure | Full Matrix Least-squares on f |
No. of unique reflections | 951 |
No. of observed unique refl. [I > 3σ(I)] | 943 |
Final R values [I > 3σ(I)] | R = 0.024; wR = 0.034 |
Final R values (all data) | R = 0.024; wR = 0.034 |
S (all data) | 1.62 |
Refined parameters | 74 |
Weighting scheme | w = 1/(σ2(F) + 0.0001F2) |
Δρmin [e Å−3] | −0.62 |
Δρmax [e Å−3] | 0.49 |
Bellerberg (Holotype Locality) | Jabel Harmun (Hatrurim Complex) | Upper Chegem Caldera | |||||||
---|---|---|---|---|---|---|---|---|---|
wt % | Mean | S.D. | Range | Mean | S.D. | Range | Mean | S.D. | Range |
n = 9 | n = 19 | n = 4 | |||||||
Nb2O5 | n.d. | n.d. | n.d. | ||||||
MnO2 | 2.27 | 0.71 | 1.04–3.22 | n.d. | n.d. | ||||
SiO2 | 0.58 | 0.13 | 0.40–0.80 | 1.19 | 0.09 | 1.07–1.43 | 0.17 | 0.11 | 0.07–0.32 |
SnO2 | n.d. | n.d. | 0.37 | 0.26 | 0.15–0.61 | ||||
TiO2 | 17.04 | 0.89 | 16.29–19.34 | 17.97 | 0.61 | 16.65–18.76 | 17.38 | 0.38 | 16.97–17.76 |
ZrO2 | 0.27 | 0.14 | 0.07–0.57 | 0.43 | 0.11 | 0.25–0.62 | 0.39 | 0.23 | 0.16–0.67 |
Al2O3 | 2.49 | 0.53 | 2.22–3.89 | 3.83 | 0.14 | 3.62–4.13 | 1.86 | 0.45 | 1.36–2.29 |
Cr2O3 | 0.20 | 0.11 | 0.07–0.42 | 0.25 | 0.14 | 0.00–0.47 | n.d. | ||
Fe2O3 | 34.87 | 0.85 | 32.81–35.85 | 32.80 | 0.79 | 31.70–34.54 | 37.43 | 1.03 | 36.40–38.72 |
CaO | 41.59 | 0.37 | 40.99–42.09 | 42.19 | 0.27 | 41.64–42.60 | 40.71 | 0.14 | 40.53–40.85 |
FeO | n.d. | n.d. | n.d. | ||||||
MgO | 0.13 | 0.05 | 0.08–0.24 | 0.08 | 0.02 | 0.06–0.11 | 0.05 | 0.01 | 0.04–0.06 |
MnO | n.d. | n.d. | 0.09 | 0.06 | 0.01–0.13 | ||||
SrO | n.d. | 0.18 | 0.05 | 0.08–0.32 | n.d. | ||||
Total | 99.44 | 98.91 | 98.45 | ||||||
Bellerberg (Holotype Locality) | Jabel Harmun (Hatrurim Complex) | Upper Chegem Caldera | |||||||
Calculated on 8 O | |||||||||
Ca2+ | 3.00 | 3.03 | 3.00 | ||||||
Sr2+ | 0.01 | 0.00 | |||||||
Sum A | 3.00 | 3.04 | 3.00 | ||||||
Nb5+ | |||||||||
Mn4+ | 0.11 | ||||||||
Sn4+ | 0.01 | ||||||||
Ti4+ | 0.86 | 0.91 | 0.90 | ||||||
Zr4+ | 0.01 | 0.01 | 0.01 | ||||||
Cr3+ | 0.01 | 0.01 | |||||||
Fe3+ | 1.00 | 1.06 | 1.06 | ||||||
Fe2+ | |||||||||
Mg2+ | 0.01 | 0.01 | 0.01 | ||||||
Mn2+ | 0.01 | ||||||||
Sum B | 2.00 | 2.00 | 2.00 | ||||||
Si4+ | 0.04 | 0.08 | 0.01 | ||||||
Al3+ | 0.20 | 0.30 | 0.15 | ||||||
Fe3+ | 0.76 | 0.59 | 0.87 | ||||||
Sum T | 1.00 | 0.97 | 1.03 |
Sample wt % | [A] | [B] | [C] | [D] | [E] | [F] | [G] | [H] | [I] |
---|---|---|---|---|---|---|---|---|---|
E-2011 | M7-184 | E-2-1 | H-201 | YV-411 | YV-568 | 42-17g | M-4 | M-4 | |
Mean | Mean | Mean | Mean | Mean | Mean | Mean | Mean | Mean | |
n = 4 | n = 19 | n = 1 | n = 2 | n = 1 | n = 2 | n = 2 | n = 1 | n = 4 | |
Nb2O5 | 0.17 | 0.18 | 0.17 | n.d. | n.d. | n.d. | 0.06 | 0.04 | 0.06 |
SiO2 | 0.53 | 0.71 | 0.71 | 0.60 | 2.67 | 0.94 | 0.62 | 0.67 | 0.37 |
TiO2 | 19.55 | 20.98 | 18.81 | 18.59 | 17.85 | 17.20 | 19.66 | 18.67 | 20.23 |
ZrO2 | 0.19 | 0.03 | 0.12 | 0.35 | n.d. | n.d. | 0.45 | 0.31 | 0.41 |
Al2O3 | 4.27 | 3.21 | 3.65 | 4.85 | 4.65 | 5.20 | 5.51 | 4.30 | 3.55 |
Cr2O3 | 0.12 | 0.01 | 0.01 | 0.45 | n.d. | n.d. | 0.03 | 0.02 | 0.06 |
Fe2O3 | 31.74 | 30.74 | 34.34 | 32.27 | 30.94 | 31.13 | 30.35 | 33.52 | 31.95 |
V2O3 | n.d. | n.d. | n.d. | n.d. | n.d. | n.d. | n.d. | 0.18 | 0.10 |
La2O3 | n.d. | n.d. | n.d. | n.d. | n.d. | n.d. | 0.13 | n.d. | n.d. |
Ce2O3 | n.d. | n.d. | n.d. | n.d. | n.d. | n.d. | 0.17 | n.d. | n.d. |
CaO | 41.12 | 41.64 | 41.68 | 42.48 | 42.76 | 42.79 | 42.73 | 41.21 | 41.10 |
FeO | 0.06 | 0.51 | 0.03 | n.d. | n.d. | n.d. | 0.01 | n.d. | 0.48 |
MgO | n.d. | 0.30 | n.d. | 0.12 | 0.45 | 0.06 | 0.07 | n.d. | n.d. |
MnO | 0.09 | 0.38 | 0.22 | 0.05 | 0.54 | 0.95 | n.d. | n.d. | n.d. |
SrO | 1.78 | 0.55 | 0.41 | 0.20 | n.d. | 0.15 | 0.16 | 1.41 | 1.29 |
ZnO | n.d. | n.d. | n.d. | 0.07 | n.d. | n.d. | n.d. | n.d. | n.d. |
Total | 99.62 | 99.24 | 100.15 | 100.03 | 99.86 | 98.42 | 99.95 | 100.33 | 99.60 |
Sample | [A] | [B] | [C] | [D] | [E] | [F] | [G] | [H] | [I] |
E-2011 | M7-184 | E-2-1 | H-201 | YV-411 | YV-568 | 42-17g | M-4 | M-4 | |
Calculated on 8 O | |||||||||
Ca2+ | 2.95 | 2.98 | 2.97 | 3.00 | 3.00 | 3.08 | 3.02 | 2.94 | 2.96 |
Sr2+ | 0.07 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 0.05 | 0.05 | |
La2++Ce2+ | 0.01 | ||||||||
Sum A | 3.02 | 3.00 | 2.99 | 3.01 | 3.00 | 3.09 | 3.04 | 2.99 | 3.01 |
Nb5+ | 0.01 | 0.01 | 0.01 | <0.01 | <0.01 | <0.01 | |||
Ti4+ | 0.98 | 1.05 | 0.94 | 0.92 | 0.88 | 0.87 | 0.97 | 0.93 | 1.02 |
Zr4+ | 0.01 | <0.01 | <0.01 | 0.01 | 0.01 | 0.01 | 0.01 | ||
Cr3+ | 0.01 | 0.02 | <0.01 | <0.01 | <0.01 | ||||
Fe3+ | 0.98 | 0.85 | 1.05 | 1.02 | 1.05 | 1.12 | 0.97 | 1.06 | 0.92 |
V3+ | 0.01 | 0.01 | 0.01 | ||||||
Fe2+ | 0.03 | <0.01 | <0.01 | 0.03 | |||||
Mg2+ | 0.03 | 0.01 | 0.04 | 0.01 | 0.01 | ||||
Mn2+ | 0.01 | 0.02 | 0.01 | <0.01 | 0.03 | ||||
Zn2+ | <0.01 | ||||||||
Sum B | 2.00 | 2.00 | 2.01 | 1.98 | 2.00 | 2.00 | 1.96 | 2.01 | 1.99 |
Si4+ | 0.04 | 0.05 | 0.05 | 0.04 | 0.17 | 0.06 | 0.04 | 0.04 | 0.03 |
Al3+ | 0.34 | 0.25 | 0.29 | 0.38 | 0.36 | 0.41 | 0.43 | 0.34 | 0.28 |
Fe3+ | 0.62 | 0.69 | 0.67 | 0.58 | 0.47 | 0.46 | 0.53 | 0.62 | 0.69 |
Sum T | 1.00 | 0.99 | 1.01 | 1.00 | 1.00 | 0.93 | 1.00 | 1.00 | 1.00 |
Powder Data | Calculated from the Results of Single-crystal Structure Refinement | ||||||
---|---|---|---|---|---|---|---|
h | k | l | I | dmeas. | dcalc. | I | d |
0 | 1 | 0 | 9 | 11.0909 | 11.1641 | 7 | 11.1500 |
0 | 2 | 0 | 5 | 5.5991 | 5.5820 | 4 | 5.5750 |
0 | 1 | 1 | 3 | 4.9385 | 4.9544 | 3 | 4.9527 |
0 | 2 | 1 | 3 | 3.9160 | 3.9281 | 3 | 3.9254 |
1 | 0 | 1 | 8 | 3.8701 | 3.8716 | 11 | 3.8712 |
0 | 3 | 0 | 5 | 3.7127 | 3.7214 | 5 | 3.7167 |
1 | 2 | 1 | 4 | 3.1836 | 3.1813 | 4 | 3.1798 |
0 | 3 | 1 | 6 | 3.0783 | 3.0871 | 5 | 3.0844 |
0 | 0 | 2 | 32 | 2.7633 | 2.7643 | 28 | 2.7640 |
2 | 0 | 0 | 27 | 2.7119 | 2.7118 | 36 | 2.7115 |
1 | 3 | 1 | 100 | 2.6791 | 2.6830 | 100 | 2.6811 |
0 | 4 | 1 | 7 | 2.4874 | 2.4915 | 6 | 2.4890 |
1 | 0 | 2 | 4 | 2.4578 | 2.4628 | 4 | 2.4626 |
1 | 4 | 1 | 7 | 2.2612 | 2.2641 | 6 | 2.2621 |
0 | 3 | 2 | 3 | - | 2.2191 | 2 | 2.2179 |
2 | 3 | 0 | 3 | 2.1868 | 2.1916 | 3 | 2.1905 |
2 | 3 | 1 | 2 | 2.0386 | 2.0374 | 2 | 2.0365 |
2 | 0 | 2 | 36 | 1.9359 | 1.9358 | 41 | 1.9356 |
1 | 5 | 1 | 4 | - | 1.9342 | 4 | 1.9323 |
2 | 1 | 2 | 3 | 1.9080 | 1.9074 | 3 | 1.9071 |
0 | 6 | 0 | 19 | 1.8566 | 1.8607 | 18 | 1.8583 |
1 | 4 | 2 | 2 | 1.8511 | 1.8467 | 2 | 1.8455 |
2 | 2 | 2 | 3 | 1.8286 | 1.8290 | 3 | 1.8285 |
0 | 2 | 3 | 3 | 1.7554 | 1.7500 | 2 | 1.7496 |
1 | 6 | 1 | 2 | 1.6859 | 1.6771 | 2 | 1.6753 |
0 | 3 | 3 | 4 | 1.6507 | 1.6515 | 4 | 1.6509 |
3 | 2 | 1 | 2 | 1.6393 | 1.6423 | 3 | 1.6419 |
1 | 3 | 3 | 18 | 1.5800 | 1.5798 | 17 | 1.5793 |
3 | 3 | 1 | 12 | 1.5592 | 1.5600 | 16 | 1.5596 |
0 | 6 | 2 | 8 | 1.5450 | 1.5436 | 8 | 1.5422 |
2 | 6 | 0 | 8 | - | 1.5342 | 9 | 1.5329 |
3 | 4 | 1 | 2 | - | 1.4632 | 2 | 1.4626 |
2 | 3 | 3 | 3 | 1.4064 | 1.4105 | 3 | 1.4101 |
0 | 0 | 4 | 3 | - | 1.3821 | 3 | 1.3820 |
4 | 0 | 0 | 3 | 1.3559 | 1.3559 | 4 | 1.3557 |
2 | 6 | 2 | 11 | 1.3410 | 1.3415 | 13 | 1.3405 |
3 | 3 | 3 | 4 | 1.2193 | 1.2193 | 5 | 1.2190 |
4 | 0 | 2 | 2 | 1.2176 | 1.2173 | 2 | 1.2172 |
1 | 9 | 1 | 3 | 1.1806 | 1.1813 | 4 | 1.1799 |
Site | Atom | x | y | z | Uiso | Occupancy |
---|---|---|---|---|---|---|
Ti1 | Ti | 0.25010(10) | 0.16862(4) | 0.23966(9) | 0.00672(15) | 0.5 |
Fe1 | Fe | 0.25010(10) | 0.16862(4) | 0.23966(9) | 0.00672(15) | 0.465(5) |
Al1 | Al | 0.25010(10) | 0.16862(4) | 0.23966(9) | 0.00672(15) | 0.035(5) |
Fe2 | Fe | 0.19825(16) | 0.5 | 0.18318(13) | 0.00750(19) | 0.751(7) |
Al2 | Al | 0.19825(16) | 0.5 | 0.18318(13) | 0.00750(19) | 0.249(7) |
Ca1 | Ca | −0.26824(16) | 0.31319(6) | 0.27602(11) | 0.01048(18) | 1 |
Ca2 | Ca | 0.2676(3) | 0 | −0.26624(16) | 0.0141(3) | 1 |
O1 | O | 0.2758(5) | 0.35744(18) | 0.3210(3) | 0.0136(6) | 1 |
O2 | O | 0.3553(6) | 0.5 | −0.1222(5) | 0.0127(8) | 1 |
O3 | O | 0.0161(4) | 0.15042(14) | 0.5135(5) | 0.0105(5) | 1 |
O4 | O | 0.2444(6) | 0 | 0.1700(5) | 0.0132(8) | 1 |
O5 | O | −0.0146(5) | 0.20160(16) | 0.0157(5) | 0.0127(6) | 1 |
Site | Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|---|
Ti1 | Ti | 0.0055(3) | 0.0109(2) | 0.0038(3) | −0.0001(3) | −0.00028(18) | 0.00037(14) |
Fe1 | Fe | 0.0055(3) | 0.0109(2) | 0.0038(3) | −0.0001(3) | −0.00028(18) | 0.00037(14) |
Al1 | Al | 0.0055(3) | 0.0109(2) | 0.0038(3) | −0.0001(3) | −0.00028(18) | 0.00037(14) |
Fe2 | Fe | 0.0071(4) | 0.0094(3) | 0.0060(4) | 0 | 0.0003(3) | 0 |
Al2 | Al | 0.0071(4) | 0.0094(3) | 0.0060(4) | 0 | 0.0003(3) | 0 |
Ca1 | Ca | 0.0131(4) | 0.0115(3) | 0.0069(3) | −0.0012(4) | 0.0015(3) | −0.00057(18) |
Ca2 | Ca | 0.0166(6) | 0.0142(4) | 0.0116(4) | 0 | −0.0004(4) | 0 |
O1 | O | 0.0176(12) | 0.0131(9) | 0.0099(9) | 0.0016(8) | −0.0004(9) | 0.0011(7) |
O2 | O | 0.0128(15) | 0.0130(13) | 0.0124(14) | 0 | 0.0032(13) | 0 |
O3 | O | 0.0105(9) | 0.0129(7) | 0.0080(9) | 0.0001(8) | 0.0014(8) | −0.0008(8) |
O4 | O | 0.0159(17) | 0.0122(12) | 0.0115(13) | 0 | −0.0009(13) | 0 |
O5 | O | 0.0134(11) | 0.0177(8) | 0.0071(9) | 0.0007(8) | −0.0022(8) | −0.0005(9) |
Atom | Atom | distance (Å) |
---|---|---|
Ti1 | O1 | 2.157(4) |
O3 | 1.985(4) | |
O3 | 1.996(3) | |
O4 | 1.919(3) | |
O5 | 1.931(3) | |
O5 | 1.938(3) | |
Mean | 1.988 | |
Fe2 | O1 × 2 | 1.812(3) |
O2 | 1.891(3) | |
O2 | 1.890(3) | |
Mean | 1.851 | |
Ca2 | O3 × 2 | 2.481(3) |
O3 × 2 | 2.549(3) | |
O4 | 2.887(4) | |
O4 | 2.640(4) | |
O4 | 2.415(3) | |
O5 × 2 | 2.892(3) | |
Mean | 2.643 | |
Ca1 | O1 | 2.534(3) |
O1 | 2.294(3) | |
O2 | 2.347(3) | |
O3 | 2.719(3) | |
O3 | 2.453(3) | |
O5 | 2.348(3) | |
O5 | 2.436(3) | |
Mean | 2.448 |
© 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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Juroszek, R.; Krüger, H.; Galuskina, I.; Krüger, B.; Jeżak, L.; Ternes, B.; Wojdyla, J.; Krzykawski, T.; Pautov, L.; Galuskin, E. Sharyginite, Ca3TiFe2O8, A New Mineral from the Bellerberg Volcano, Germany. Minerals 2018, 8, 308. https://doi.org/10.3390/min8070308
Juroszek R, Krüger H, Galuskina I, Krüger B, Jeżak L, Ternes B, Wojdyla J, Krzykawski T, Pautov L, Galuskin E. Sharyginite, Ca3TiFe2O8, A New Mineral from the Bellerberg Volcano, Germany. Minerals. 2018; 8(7):308. https://doi.org/10.3390/min8070308
Chicago/Turabian StyleJuroszek, Rafał, Hannes Krüger, Irina Galuskina, Biljana Krüger, Lidia Jeżak, Bernd Ternes, Justyna Wojdyla, Tomasz Krzykawski, Leonid Pautov, and Evgeny Galuskin. 2018. "Sharyginite, Ca3TiFe2O8, A New Mineral from the Bellerberg Volcano, Germany" Minerals 8, no. 7: 308. https://doi.org/10.3390/min8070308