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Phase-A |
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Horiuchi H, Morimoto N, Yamamoto K, Akimoto S I |
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American Mineralogist 64 (1979) 593-598 |
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Crystal structure of 2Mg2SiO4.3Mg(OH)2, a new high-pressure structure type |
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_database_code_amcsd 0000737 |
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7.8603 7.8603 9.5730 90 90 120 P6_3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 .3722 .4547 .3857 0.00289 0.00292 0.00145 0.00125 -.00047 0.00005 |
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Mg2 .2252 .2438 .1127 0.00291 0.00242 0.00126 0.00127 -.00039 -.00033 |
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Mg3 1/3 2/3 .1029 0.00283 0.00283 0.00133 0.00142 0 0 |
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Si1 2/3 1/3 .1741 0.00196 0.00196 0.00073 0.00098 0 0 |
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Si2 0 0 .4018 0.00204 0.00204 0.00070 0.00102 0 0 |
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O1 .2001 .0274 -.024 0.00251 0.00240 0.00118 0.00118 -.00006 -.00010 |
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O2 .4766 .0988 .4844 0.00320 0.00268 0.00136 0.00149 0.00004 -.00012 |
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O3 .4538 .2947 .2320 0.00219 0.00401 0.00136 0.00164 -.00016 -.00007 |
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O4 .1704 .4367 .2398 0.00293 0.00280 0.00176 0.00145 0.00021 0.00023 |
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O5 2/3 1/3 0 0.00279 0.00279 0.00120 0.00139 0 0 |
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O6 0 0 .2323 0.00366 0.00366 0.00055 0.00183 0 0 |
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Wadsleyite |
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Horiuchi H, Sawamoto H |
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American Mineralogist 66 (1981) 568-575 |
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Beta-Mg2SiO4: Single-crystal X-ray diffraction study |
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case 1 |
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_database_code_amcsd 0000834 |
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5.6983 11.4380 8.2566 90 90 90 Imma |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 0 0 0.0025 0.0011 0.0017 0 0 0 |
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Mg2 0 .25 .9701 0.0035 0.0008 0.0013 0 0 0 |
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Mg3 .25 .1276 .25 0.0030 0.0008 0.0017 0 -.0003 0 |
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Si1 0 .1198 .6168 0.0016 0.0004 0.0008 0 0 0 |
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O1 0 .25 .2166 0.0029 0.0007 0.0014 0 0 0 |
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O2 0 .25 .7164 0.0034 0.0001 0.0013 0 0 0 |
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O3 0 .9900 .2558 0.0033 0.0005 0.0011 0 0 -.0001 |
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O4 .2615 .1225 .9925 0.0026 0.0006 0.0013 -.0001 0.0002 0 |
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Wadsleyite |
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Horiuchi H, Sawamoto H |
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American Mineralogist 66 (1981) 568-575 |
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Beta-Mg2SiO4: Single-crystal X-ray diffraction study |
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case 2 |
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_database_code_amcsd 0000835 |
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5.6983 11.4380 8.2566 90 90 90 Imma |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 .1198 .6168 .0017 .00045 .0009 0 0 0 |
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Mg1 0 0 0 .0012 .0007 .0011 0 0 0 |
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Mg2 0 .25 .9701 .0034 .0008 .0012 0 0 0 |
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Mg3 .25 .1276 .25 .0028 .0008 .0016 0 -.0003 0 |
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O1 0 .25 .2166 .0029 .0007 .0014 0 0 0 |
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O2 0 .25 .7164 .0034 .0002 .0014 0 0 0 |
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O3 0 .9900 .2559 .0034 .0005 .0011 0 0 -.0001 |
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O4 .2616 .1225 .9925 .0028 .0006 .0013 -.0001 .0002 0 |
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Akimotoite |
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Horiuchi H, Hirano M, Ito E, Matsui Y |
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American Mineralogist 67 (1982) 788-793 |
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MgSiO3 (ilmenite-type): Single crystal X-ray diffraction study |
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_database_code_amcsd 0000870 |
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4.7284 4.7284 13.5591 90 90 120 R-3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 .15768 .0063 .0063 .00057 .00315 0 0 |
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Mg 0 0 .35970 .0100 .0100 .00059 .0050 0 0 |
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O .3214 .0361 .24077 .0068 .0060 .00080 .0034 -.0001 .0001 |
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MgSiO3 |
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Horiuchi H, Ito E, Weidner D J |
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American Mineralogist 72 (1987) 357-360 |
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Perovskite-type MgSiO3: Single-crystal X-ray diffraction study |
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_database_code_amcsd 0001071 |
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4.7754 4.9292 6.8969 90 90 90 Pbnm |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg .5141 .5560 .25 .00480 .00459 .00257 .00044 0 0 |
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Si .5 0 .5 .00296 .00298 .00100 -.00004 .00002 -.00009 |
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O1 .1028 .4660 .25 .00376 .00472 .00090 .00011 0 0 |
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O2 .1961 .2014 .5531 .00372 .00365 .00179 .00070 .00029 .00048 |
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Li2(Mg,Cu)Cu2[Si2O6]2 |
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Horiuchi H, Saito A, Tachi T, Nagasawa H |
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American Mineralogist 82 (1997) 143-148 |
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Structure of synthetic Li2(Mg,Cu)Cu2[Si2O6]2: A unique chain silicate |
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related to pyroxene |
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_database_code_amcsd 0001860 |
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5.7068 7.4784 5.2193 99.911 97.436 84.52 P-1 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg 0 0 0 .87 .0038 .0018 .0043 -.0006 .0023 -.0005 |
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Cu 0 0 0 .13 .0038 .0018 .0043 -.0006 .0023 -.0005 |
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Cu .83770 .18327 .50890 .00337 .00188 .0048 -.0004 .00181 .00009 |
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Si1 .4093 .1859 .7795 .0017 .0019 .0035 .0000 .0009 .0002 |
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Si2 .2224 .3721 .3003 .0017 .0016 .0031 .0001 .0004 .0001 |
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Li .760 .409 .073 .005 .013 .025 .000 -.002 .010 |
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O1 .6845 .0955 .7625 .0023 .0041 .0069 .0009 .0018 .0015 |
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O2 .4109 .3111 .0762 .0029 .0034 .0044 -.0005 .0019 -.0008 |
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O3 .3602 .3430 .5862 .0042 .0032 .0049 -.0008 -.0010 .0019 |
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O4 .1953 .0543 .7306 .0032 .0024 .0057 -.0011 .0012 -.0003 |
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O5 .1354 .5789 .2764 .0058 .0018 .0069 .0004 .0007 .0002 |
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O6 -.0014 .2467 .2285 .0028 .0023 .0048 -.0005 .0011 .0001 |
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Hammarite |
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Horiuchi H, Wuensch B J |
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The Canadian Mineralogist 14 (1976) 536-539 |
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The ordering scheme for metal atoms in the crystal structure |
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of hammarite, Cu2Pb2Bi4S9 |
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_database_code_amcsd 0005129 |
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33.7726 11.5857 4.01 90 90 90 Pbnm |
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atom x y z Biso |
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Bi1 .0633 .0194 .25 2.1 |
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Bi2 .3935 .0234 .25 1.5 |
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Bi3 .7241 .0182 .25 1.8 |
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Bi4 .3202 .3465 .25 2.1 |
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Pb1 .6662 .3226 .25 1.7 |
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Pb2 .9970 .3307 .25 2.6 |
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Cu1 .5662 .239 .25 .9 |
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Cu2 .9027 .235 .25 .5 |
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S1 .213 .047 .25 1.3 |
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S2 .546 .044 .25 1.3 |
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S3 .876 .050 .25 1.3 |
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S4 .189 .368 .25 1.3 |
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S5 .519 .372 .25 1.3 |
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S6 .846 .366 .25 1.3 |
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S7 .100 .228 .25 1.3 |
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S8 .440 .225 .25 1.3 |
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S9 .764 .220 .25 1.3 |
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Lindstromite |
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Horiuchi H, Wuensch B J |
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The Canadian Mineralogist 15 (1977) 527-535 |
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Lindstromite, Cu3Pb3Bi7S15: Its space group and ordering scheme |
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for metal atoms in the crystal structure |
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_database_code_amcsd 0005146 |
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56.115 11.5695 4.001 90 90 90 Pbnm |
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atom x y z Biso |
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Bi1 .0383 .0185 .25 2.3 |
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Bi2 .2376 .0202 .25 2.4 |
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Bi3 .4355 .0222 .25 2.8 |
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Bi4 .6350 .0174 .25 2.1 |
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Bi5 .8334 .0150 .25 2.5 |
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Bi6 .1925 .3469 .25 2.8 |
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Bi7 .3916 .3456 .25 2.0 |
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Pb1 .6008 .3266 .25 1.9 |
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Pb2 .7992 .3248 .25 2.4 |
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Pb3 .9983 .3317 .25 2.6 |
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Cu1 .5419 .228 .25 2.6 |
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Cu2 .7419 .228 .25 3.8 |
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Cu3 .9413 .225 .25 1.2 |
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S1 .1291 .044 .25 1.3 |
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S2 .3271 .051 .25 .5 |
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S3 .5272 .048 .25 1.5 |
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S4 .7279 .055 .25 4.0 |
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S5 .9241 .052 .25 .0 |
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S6 .0587 .211 .25 2.5 |
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S7 .2631 .215 .25 1.3 |
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S8 .4599 .211 .25 1.9 |
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S9 .6608 .212 .25 3.2 |
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S10 .8620 .213 .25 2.1 |
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S11 .1083 .389 .25 2.4 |
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S12 .3106 .369 .25 2.9 |
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S13 .5105 .389 .25 3.5 |
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S14 .7117 .368 .25 3.2 |
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S15 .9115 .368 .25 1.5 |
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Wadsleyite |
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Sawamoto H, Horiuchi H |
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Physics and Chemistry of Minerals 17 (1990) 293-300 |
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Beta (Mg0.9Fe0.1)2SiO4: single crystal structure, cation |
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distribution, and properties of coordination polyhedra |
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_database_code_amcsd 0007489 |
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5.7107 11.4675 8.2778 90 90 90 Imma |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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MgM1 0 0 0 .89 .56 .0035 .0012 .0022 0 0 0 |
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FeM1 0 0 0 .11 .56 .0035 .0012 .0022 0 0 0 |
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MgM2 0 .25 .9707 .95 .58 .0062 .0010 .0015 0 0 0 |
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FeM2 0 .25 .9707 .05 .58 .0062 .0010 .0015 0 0 0 |
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MgM3 .25 .1266 .25 .88 .57 .0033 .0014 .0023 0 -.0002 0 |
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FeM3 .25 .1266 .25 .12 .57 .0033 .0014 .0023 0 -.0002 0 |
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SiT 0 .1202 .6161 .45 .0039 .0008 .0015 0 0 -.0001 |
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O1 0 .25 .2165 .49 .0075 .0007 .0005 0 0 0 |
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O2 0 .25 .7170 .54 .0087 .0001 .0016 0 0 0 |
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O3 0 .9889 .2576 .57 .0045 .0009 .0010 0 0 .0005 |
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O4 .2617 .1230 .9921 1.14 .0070 .0014 .0011 .0035 -.0004 -.0003 |
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Orthopyroxene |
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Tachi T, Horiuchi H, Nagasawa H |
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Physics and Chemistry of Minerals 24 (1997) 463-476 |
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Structure of Cu-bearing orthopyroxene, Mg(Cu.56,Mg.44)Si2O6, |
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and behavior of Cu2+ in the orthopyroxene structure |
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_database_code_amcsd 0008029 |
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18.221 8.890 5.2260 90 90 90 Pbca |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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MgM1 .12430 .3474 .3864 .42 .0004 .0008 .0043 .0000 -.00004 .0001 |
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MgM2 .12494 -.00781 .3813 .436 .48 .0005 .00087 .0046 .00007 .00036 .00046 |
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CuM2 .12494 -.00781 .3813 .564 .48 .0005 .00087 .0046 .00007 .00036 .00046 |
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SiTA .22621 -.1610 .0739 .29 .00027 .00065 .0028 .00008 -.00007 -.0001 |
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SiTB .02583 -.3374 .2821 .34 .00036 .00068 .0029 .00004 -.00009 -.0001 |
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O1A .1856 .3355 .0635 .52 .00039 .0014 .0052 -.00002 .0001 -.00002 |
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O2A .1875 .0015 .0742 .67 .00067 .0010 .0074 .0004 .0001 .0004 |
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O3A .1945 -.2282 .3485 .63 .00052 .0022 .0045 .00010 -.0004 .0012 |
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O1B .0637 .1590 .2156 .44 .00035 .0012 .0044 .00006 -.0001 .0004 |
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O2B .0678 .5123 .1931 .58 .00068 .0011 .0045 .00020 -.0001 -.0004 |
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O3B .0508 -.2056 .0760 .58 .00052 .0020 .0037 -.00024 .0000 .0014 |
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|
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Ta5SnGa2 |
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Ye J, Horiuchi H, Shishido T, Ukei K, Fukuda T |
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Acta Crystallographica C46 (1990) 1193-1195 |
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Structure of Ta5SnGa2 |
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_database_code_amcsd 0010151 |
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10.354 10.354 5.1795 90 90 90 I4/mcm |
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atom x y z occ Biso |
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Ta1 .0734 .2208 0 .64 |
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Ta2 0 .5 .25 .68 |
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Ga 0 0 .25 .58 |
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Sn .3322 .1678 0 .5 .65 |
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Ga .3322 .1678 0 .5 .65 |
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V2Sn2Ga |
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Ye J, Horiuchi H, Shishido T, Fukuda T |
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Acta Crystallographica C46 (1990) 1195-1197 |
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Structure of V2Sn2Ga |
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_database_code_amcsd 0010152 |
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6.7191 18.798 5.603 90 90 90 Acam |
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atom x y z Biso |
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V1 .4684 .07569 .5 .69 |
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V2 .75 .15949 .25 .64 |
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Ga .75 .01814 .25 .82 |
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Sn1 .42472 .11137 0 .74 |
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Sn2 .42048 .22207 .5 .71 |
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|
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