Fiemmeite Cu2(C2O4)(OH)2∙2H2O, a New Mineral from Val di Fiemme, Trentino, Italy
Abstract
:1. Introduction
2. Experimental Data
2.1. Mineral Description and Physical Properties
2.2. Chemical Data
2.3. Micro Raman Spectroscopy
2.4. Crystallography
3. Crystal Structure Description and Discussion
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Appendix A
References
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Constituent | wt % | Range | Stand. Dev. | Probe Standard | wt % ** |
---|---|---|---|---|---|
Cu | 44.00 | 43.79–44.24 | 0.19 | Synth. CuO | 44.57 |
Zn | 0.09 | 0.06–0.12 | 0.02 | Synth. ZnO | 0 |
O | 44.40 * | 44.89 | |||
C | 8.34 * | 8.42 | |||
H | 2.10 * | 2.12 | |||
Total | 98.93 | 100.00 |
dobs (Å) | Iobs | dcalc (Å) $ | Icalc $ | h, k, l | dobs (Å) | Iobs | dcalc (Å) $ | Icalc $ | h, k, l |
---|---|---|---|---|---|---|---|---|---|
9.71 | 55 | 9.698 | 68 | 0 0 2 | 2.251 | 5 | 2.247 | 3 | 0 4 4 |
7.02 | 28 | 7.009 | 34 | 0 1 2 | 2.190 | 12 | 2.187 | 16 | 0 2 8 |
5.452 | 3 | 0 1 3 | 2.162 | 6 | −1 −3 4 | ||||
5.079 | 100 | 5.071 | 100 | 0 2 0 | 2.151 | 13 | 2.147 | 17 | 1 3 4 |
4.914 | 12 | 4.906 | 10 | 0 2 1 | 2.122 | 3 | 1 2 6 | ||
4.855 | 2 | 4.849 | 5 | 0 0 4 | 2.052 | 1 | −1 −3 5 | ||
4.501 | 50 | 4.493 | 40 | 0 2 2 | 2.036 | 2 | 1 3 5 | ||
3.996 | 4 | 3.990 | 6 | 0 2 3 | 2.028 | 6 | −1 −4 1 | ||
3.330 | 2 | 0 3 1 | 2.017 | 2 | 0 5 1 | ||||
3.241 | 4 | −1 0 2 | 1.997 | 1 | −1 −4 2 | ||||
3.237 | 5 | 3.233 | 7 | 0 0 6 | 1.998 | 3 | 1.995 | 7 | 0 4 6 |
3.193 | 1 | −1 −1 1 | 1.972 | 1 | 1 2 7 | ||||
3.198 | 5 | 3.192 | 7 | 0 3 2 | 1.953 | 1 | −1 1 8 | ||
3.072 | 58 | 3.087 | 65 | 1 1 2 | 1.943 | 8 | 1.938 | 13 | −1 3 6 |
3.001 | 2 | 2.996 | 6 | 0 3 3 | 1.935 | 4 | 0 5 3 | ||
2.891 | 20 | 2.886 | 18 | 1 1 3 | 1.905 | 3 | 0 1 10 | ||
2.813 | 2 | −1 0 4 | 1.883 | 2 | −1 −4 4 | ||||
2.811 | 5 | −1 −2 1 | 1.873 | 2 | 1 4 4 | ||||
2.731 | 2 | −1 2 2 | 1.873 | 5 | 1.870 | 6 | 0 4 7 | ||
2.730 | 15 | 2.726 | 9 | 0 2 6 | 1.824 | 6 | −1 3 7 | ||
2.711 | 13 | −1 −1 4 | 1.809 | 2 | −1 −4 5 | ||||
2.686 | 25 | 2.682 | 32 | 1 1 4 | 1.797 | 4 | 0 5 5 | ||
2.608 | 2 | −1 −2 3 | 1.755 | 7 | 1.752 | 10 | 0 4 8 | ||
2.589 | 1 | 1 2 3 | 1.745 | 1 | 1 5 0 | ||||
2.552 | 3 | 2.549 | 6 | 0 3 5 | 1.719 | 1 | −1 −5 2 | ||
2.514 | 1 | 0 4 1 | 1.716 | 3 | 1 5 2 | ||||
2.511 | 2 | 2.503 | 6 | −1 −1 5 | 1.697 | 2 | −1 0 10 | ||
2.468 | 2 | 2.474 | 7 | −1 −2 4 | 1.695 | 9 | 1.689 | 7 | −2 0 2 |
2.453 | 2 | 0 4 2 | 1.688 | 6 | 2 1 0 | ||||
2.442 | 4 | 2.438 | 5 | 1 2 4 | 1.687 | 3 | −1 −5 3 | ||
2.431 | 3 | 0 2 7 | 1.666 | 2 | −2−1 2 | ||||
2.424 | 1 | 0 0 8 | 1.657 | 3 | 1.656 | 6 | 1 1 10 | ||
2.390 | 1 | −1 −3 1 | 1.639 | 5 | −1 −5 4 | ||||
2.360 | 2 | 0 4 3 | 1.642 | 4 | 0 4 9 | ||||
2.340 | 2 | −1 −3 2 | 1.636 | 3 | 1 4 7 | ||||
2.336 | 3 | 0 3 6 | 1.609 | 3 | −1 2 10 | ||||
2.336 | 2 | 1 0 6 | 1.603 | 4 | −2 −2 2 | ||||
2.330 | 3 | 1 3 2 | 1.598 | 4 | 1 3 9 | ||||
2.310 | 6 | 2.303 | 9 | −1 1 6 | 1.596 | 2 | 0 6 4 | ||
2.261 | 2 | −1 −3 3 | 1.578 | 2 | −2 −2 3 | ||||
2.248 | 4 | 1 3 3 | 1.544 | 3 | −2 −2 4 |
Crystal System | Monoclinic |
---|---|
Space Group | P21/c (No. 14) |
a (Å) | 3.4245(6) |
b (Å) | 10.141(2) |
c (Å) | 19.397(3) |
β (°) | 90.71(1) |
V (Å3) | 673.6(2) |
Z | 4 |
Radiation | MoKα (λ = 0.71073 Å) |
μ (mm−1) | 6.322 |
Dcalc (g·cm−3) | 2.802 |
Measured reflections | 7512 |
Rint | 0.0294 |
Independent reflections | 2118 |
Range of h, k, l | −5 ≤ h ≤ 4, −14 ≤ k ≤ 14, −28 ≤ l ≤ 28 |
Observed reflections [I > 2σ(I)] | 1942 |
Parameters refined | 133 |
Final R1 [I > 2σ(I)] and wR2 (all data) | 0.0386, 0.0905 |
GooF | 1.176 |
Max/min residuals (e/Å3) | 1.37/−0.73 |
Atom | x/a | y/b | z/c | Ueq | ||
Cu1 | 0.19372(13) | 0.24133(4) | 0.50020(2) | 0.0126(1) | ||
Cu2 | 0.61198(13) | 0.29545(4) | 0.37303(2) | 0.0131(1) | ||
C1 | 0.0211(11) | 0.1394(3) | 0.6268(2) | 0.0130(6) | ||
C2 | −0.1380(10) | 0.2827(4) | 0.6259(2) | 0.0132(6) | ||
O1 | 0.2069(8) | 0.1067(3) | 0.5731(1) | 0.0160(5) | ||
O2 | −0.1081(8) | 0.3439(3) | 0.5690(1) | 0.0169(5) | ||
O3 | −0.0369(9) | 0.0695(3) | 0.6773(1) | 0.0228(6) | ||
O4 | −0.2941(9) | 0.3269(3) | 0.6784(1) | 0.0221(6) | ||
OH5 | 0.6196(7) | 0.1665(2) | 0.4475(1) | 0.0130(5) | ||
OH6 | 0.1952(8) | 0.3715(3) | 0.4273(1) | 0.0139(5) | ||
Ow7 | 0.9519(9) | 0.1899(3) | 0.3121(1) | 0.0193(5) | ||
Ow8 | 0.5910(10) | 0.4305(3) | 0.3023(1) | 0.0263(7) | ||
H5 | 0.666(16) | 0.0765(16) | 0.441(3) | 0.032(15) | ||
H6 | 0.182(14) | 0.4626(13) | 0.434(3) | 0.026(14) | ||
H71 | 0.861(16) | 0.193(6) | 0.2664(11) | 0.037(16) | ||
H72 | 0.932(19) | 0.0986(14) | 0.318(3) | 0.046(18) | ||
H81 | 0.706(17) | 0.423(7) | 0.2589(15) | 0.047(19) | ||
H82 | 0.504(15) | 0.517(2) | 0.309(3) | 0.028(14) | ||
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
Cu1 | 0.0151(2) | 0.0118(2) | 0.01106(19) | 0.00217(14) | 0.00295(14) | 0.00301(15) |
Cu2 | 0.0156(2) | 0.0120(2) | 0.01179(19) | 0.00236(14) | 0.00336(14) | 0.00312(15) |
C1 | 0.0148(15) | 0.0107(14) | 0.0137(14) | −0.0003(11) | 0.0008(11) | 0.0013(12) |
C2 | 0.0096(14) | 0.0151(15) | 0.0149(15) | −0.0014(12) | −0.0002(11) | 0.0009(12) |
O1 | 0.0211(13) | 0.0124(12) | 0.0147(11) | 0.0011(9) | 0.0044(9) | 0.0056(10) |
O2 | 0.0236(14) | 0.0124(12) | 0.0147(11) | 0.0019(9) | 0.0056(9) | 0.0053(10) |
O3 | 0.0360(17) | 0.0152(13) | 0.0175(13) | 0.0055(10) | 0.0091(11) | 0.0069(12) |
O4 | 0.0328(16) | 0.0182(13) | 0.0155(12) | −0.0012(10) | 0.0075(11) | 0.0090(12) |
OH5 | 0.0149(12) | 0.0097(11) | 0.0145(11) | 0.0019(9) | 0.0029(9) | 0.0042(9) |
OH6 | 0.0159(12) | 0.0116(11) | 0.0144(11) | 0.0026(9) | 0.0034(9) | 0.0033(9) |
Ow7 | 0.0301(15) | 0.0139(12) | 0.0141(12) | −0.0007(9) | 0.0045(10) | 0.0041(11) |
Ow8 | 0.0406(18) | 0.0192(14) | 0.0194(13) | 0.0079(11) | 0.0132(12) | 0.0133(13) |
Atom1-Atom2 | Distance | vu | Atom1-Atom2 | Distance | vu |
Cu1-OH6 | 1.935(3) | 0.50 | Cu2-Ow8 | 1.939(3) | 0.46 |
Cu1-OH5 | 1.946(2) | 0.46 | Cu2-OH5 | 1.948(3) | 0.45 |
Cu1-O1 | 1.966(3) | 0.43 | Cu2-OH6 | 1.943(3) | 0.46 |
Cu1-O2 | 1.992(3) | 0.40 | Cu2-Ow7 | 1.983(3) | 0.41 |
Cu1-OH5#1 | 2.332(3) | 0.16 | Cu2-OH6#2 | 2.375(3) | 0.14 |
Cu1-O2#2 | 2.916(3) | 0.03 | Cu2-Ow7#1 | 2.754(3) | 0.05 |
Total | 1.98 | Total | 1.97 | ||
Cu1-Cu2 | 2.9198(7) | C1-C2 | 1.552(5) | ||
C1-O3 | 1.228(4) | C2-O4 | 1.240(4) | ||
C1-O1 | 1.271(4) | C2-O2 | 1.270(4) | ||
Atom1-Atom2-Atom3 | angle | Atom1-Atom2-Atom3 | angle | ||
O1-C1-O3 | 126.2(3) | O1-C1-C2 | 114.5(3) | ||
C1-C2-O2 | 115.8(3) | O2-C2-O4 | 125.2(3) | ||
C1-C2-O4 | 118.9(3) | C2-C1-O3 | 119.3(3) | ||
Hydrogen bond interactions | |||||
Atom1…Atom2 | distance | Atom1-Atom2…Atom3 | angle | ||
OH5…O1#3 | 2.862(4) | OH5-H5…O1#3 | 177(5) | ||
OH6…O2#4 | 2.903(4) | OH6-H6…O2#4 | 169(5) | ||
Ow7…O3#3 | 2.655(4) | Ow7-H72…O3#3 | 163(6) | ||
Ow7…O4#5 | 2.722(4) | Ow7-H71…O4#5 | 171(6) | ||
Ow8…O4#4 | 2.691(4) | Ow8-H82…O4#4 | 175(5) | ||
Ow8…O3#5 | 2.753(4) | Ow8-H81…O3#5 | 172(6) |
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Demartin, F.; Campostrini, I.; Ferretti, P.; Rocchetti, I. Fiemmeite Cu2(C2O4)(OH)2∙2H2O, a New Mineral from Val di Fiemme, Trentino, Italy. Minerals 2018, 8, 248. https://doi.org/10.3390/min8060248
Demartin F, Campostrini I, Ferretti P, Rocchetti I. Fiemmeite Cu2(C2O4)(OH)2∙2H2O, a New Mineral from Val di Fiemme, Trentino, Italy. Minerals. 2018; 8(6):248. https://doi.org/10.3390/min8060248
Chicago/Turabian StyleDemartin, Francesco, Italo Campostrini, Paolo Ferretti, and Ivano Rocchetti. 2018. "Fiemmeite Cu2(C2O4)(OH)2∙2H2O, a New Mineral from Val di Fiemme, Trentino, Italy" Minerals 8, no. 6: 248. https://doi.org/10.3390/min8060248