|
Szaibelyite |
 |
Takeuchi Y, Kudoh Y |
 |
American Mineralogist 60 (1975) 273-279 |
|
Szaibelyite, Mq2(OH)[B2O4(OH)]: Crystal structure, pseudosymmetry, and |
|
polymorphism |
|
_database_code_amcsd 0000453 |
|
12.577 10.393 3.139 90 95.9 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .5047 .1372 .2348 .0016 .0013 .0215 .0001 .0028 .0002 |
|
Mg2 .4129 .4208 .7104 .0021 .0019 .0297 .0002 .0024 -.0014 |
|
B1 .1372 .1680 .7598 .0028 .0019 .0383 -.0010 .0029 .0010 |
|
B2 .3072 .0472 .6253 .0030 .0023 .0372 -.0005 .0033 .0014 |
|
O1 .0762 .0616 .7804 .0026 .0023 .0302 .0002 .0024 .0015 |
|
O2 .1012 .2908 .7750 .0029 .0022 .0379 -.0002 .0026 .0001 |
|
O3 .2476 .1548 .7208 .0031 .0030 .0450 0 .0016 -.0018 |
|
Oh4 .2481 .4485 .6078 .0034 .0025 .0379 .0000 .0019 .0043 |
|
O5 .4134 .0434 .7155 .0027 .0021 .3000 -.0002 .0015 .0001 |
|
Oh6 .4084 .2953 .2059 .0027 .0020 .0354 -.0004 .0020 .0006 |
|
H1 .21 .39 .66 |
|
H2 .33 .28 .10 |
|
|
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|
| |
|
Serandite |
|
Takeuchi Y, Kudoh Y, Yamanaka T |
|
American Mineralogist 61 (1976) 229-237 |
|
Crystal chemistry of the serandite-pectolite series and related minerals |
|
_database_code_amcsd 0000499 |
|
7.683 6.889 6.747 90.53 94.12 102.75 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) |
|
Mn1 .8527 .5943 .1363 .84 .0031 .0034 .0029 .0007 .0005 .0003 |
|
Ca1 .8527 .5943 .1363 .16 .0031 .0034 .0029 .0007 .0005 .0003 |
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Mn2 .8497 .0840 .1332 .98 .0030 .0038 .0030 .0011 .0003 -.0001 |
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Ca2 .8497 .0840 .1332 .02 .0030 .0038 .0030 .0011 .0003 -.0001 |
|
Na .5574 .2548 .3518 .0046 .0096 .0073 .0012 .0011 -.0002 |
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Si1 .2166 .4025 .3414 .0027 .0025 .0029 .0008 -.0002 -.0002 |
|
Si2 .2071 .9527 .3506 .0027 .0027 .0025 .0009 .0009 -.0002 |
|
Si3 .4546 .7389 .1429 .0020 .0034 .0025 .0006 .0002 .0001 |
|
O1 .6643 .7953 .1146 .0030 .0053 .0054 .0008 .0015 .0005 |
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O2 .3235 .7079 -.0568 .0034 .0053 .0040 .0006 -.0002 -.0002 |
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O3 .1809 .4952 .5534 .0065 .0048 .0044 .0030 .0010 -.0003 |
|
O4 .1599 .8458 .5568 .0062 .0043 .0044 .0013 .0015 .0003 |
|
O5 .0611 .3908 .1683 .0033 .0060 .0029 .0007 -.0002 .0003 |
|
O6 .0531 .8930 .1727 .0035 .0056 .0041 .0015 -.0004 -.0007 |
|
O7 .4077 .5331 .2739 .0035 .0049 .0048 .0010 .0000 .0021 |
|
O8 .3974 .9052 .2880 .0033 .0047 .0057 .0016 .0001 -.0017 |
|
O9 .2614 .1899 .3928 .0048 .0033 .0054 .0010 .0003 .0004 |
|
|
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|
| |
|
Brewsterite-Sr |
|
Akizuki M, Kudoh Y, Kuribayashi T |
|
American Mineralogist 81 (1996) 1501-1506 |
|
Crystal structures of the {011}, {610}, and {010} growth sectors in brewsterite |
|
Sample: {011} sector |
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_database_code_amcsd 0001843 |
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6.786 17.517 7.742 89.85 94.07 90.12 P-1 |
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atom x y z occ Biso |
|
SiTa .3166 .0791 .8224 .65 .99 |
|
AlTa .3166 .0791 .8224 .35 .99 |
|
SiTa' .3163 .4208 .8227 .60 1.05 |
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AlTa' .3163 .4208 .8227 .40 1.05 |
|
SiTb .4117 .0582 .2095 .80 1.01 |
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AlTb .4117 .0582 .2095 .20 1.01 |
|
SiTb' .4102 .4417 .2109 .80 .99 |
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AlTb' .4102 .4417 .2109 .20 .99 |
|
SiTc .5547 .1582 .5225 .60 .91 |
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AlTc .5547 .1582 .5225 .40 .91 |
|
SiTc' .5541 .3417 .5344 .60 .91 |
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AlTc' .5541 .3417 .5344 .40 .91 |
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SiTd .9045 .0520 .6416 .90 .99 |
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AlTd .9045 .0520 .6416 .10 .99 |
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SiTd' .9043 .4480 .6412 .94 |
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O1 .3542 .1052 .0279 1.4 |
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O1' .3518 .3950 .0308 1.4 |
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O2 .4289 .1255 .3537 2.0 |
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O2' .4259 .3745 .3550 2.0 |
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O3 .7811 .1219 .5454 1.7 |
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O3' .7807 .3786 .5466 1.5 |
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O4 .4414 .1385 .7080 1.9 |
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O4' .4419 .3609 .7092 2.0 |
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O5 .0774 .0898 .7711 2.1 |
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O5' .0758 .4104 .7691 2.0 |
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O6 .2348 .9985 .2444 2.6 |
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O6' .2346 .5014 .2485 2.5 |
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O7 .3807 .9888 .7987 1.3 |
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O7' .3822 .5115 .7986 1.4 |
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O8 0 0 .5 2.9 |
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O8' 0 .5 .5 2.8 |
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O9 .5688 .2501 .5044 2.6 |
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Sr .24861 .25009 .17502 .50 1.74 |
|
Ba .24861 .25009 .17502 .45 1.74 |
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K .24861 .25009 .17502 .01 1.74 |
|
Wat10 .0569 .2503 .4667 3.7 |
|
Wat11 .9340 .1465 .1446 4.8 |
|
Wat11' .9302 .3535 .1458 4.8 |
|
Wat12 .5996 .2504 .0289 4.1 |
|
Wat13 .081 .2499 .8619 4.0 |
|
|
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|
| |
|
Brewsterite-Ba |
|
Akizuki M, Kudoh Y, Kuribayashi T |
|
American Mineralogist 81 (1996) 1501-1506 |
|
Crystal structures of the {011}, {610}, and {010} growth sectors in brewsterite |
|
Sample: {610} sector |
|
_database_code_amcsd 0001844 |
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6.779 17.530 7.750 89.98 94.49 90.13 P-1 |
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atom x y z occ Biso |
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SiTa .3218 .0806 .8229 .75 .95 |
|
AlTa .3218 .0806 .8229 .25 .95 |
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SiTa' .3205 .4185 .8223 .70 .95 |
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AlTa' .3205 .4185 .8223 .30 .95 |
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SiTb .4060 .0568 .2115 .65 1.09 |
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AlTb .4060 .0568 .2115 .35 1.09 |
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SiTb' .4055 .4432 .2105 .55 1.09 |
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AlTb' .4055 .4432 .2105 .45 1.09 |
|
SiTc .5560 .1583 .5340 .50 1.01 |
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AlTc .5560 .1583 .5340 .50 1.01 |
|
SiTc' .5542 .3421 .5333 .70 .90 |
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AlTc' .5542 .3421 .5333 .30 .90 |
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SiTd .9085 .0528 .6407 .94 |
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SiTd' .9077 .4472 .6411 .90 |
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Sr .24969 .25010 .17711 .40 1.60 |
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BaM .24969 .25010 .17711 .55 1.60 |
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KM .24969 .25010 .17711 .01 1.60 |
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O1 .3506 .1045 .0288 1.5 |
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O1' .3494 .3936 .0285 1.4 |
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O2 .4234 .1243 .3592 2.0 |
|
O2' .4218 .3761 .3619 1.9 |
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O3 .7855 .1216 .5463 1.8 |
|
O3' .7806 .3797 .5449 1.5 |
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O4 .4497 .1406 .7160 1.8 |
|
O4' .4501 .3589 .7120 1.8 |
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O5 .0848 .0900 .7637 2.0 |
|
O5' .0834 .4076 .7606 1.9 |
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O6 .2250 .9967 .2412 2.6 |
|
O6' .2213 .5030 .2389 2.5 |
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O7 .3854 .9912 .7948 1.6 |
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O7' .3847 .5081 .7961 1.5 |
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O8 0 0 .5 3.0 |
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O8' 0 .5 .5 2.8 |
|
O9 .5715 .2512 .4991 2.4 |
|
Wat10 .0580 .2507 .4700 3.6 |
|
Wat11 .9285 .1461 .1506 4.9 |
|
Wat11' .9252 .3543 .1493 4.9 |
|
Wat12 .6031 .2490 .0238 4.9 |
|
Wat13 .0639 .2494 .8631 4.9 |
|
|
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|
| |
|
Brewsterite-Sr |
|
Akizuki M, Kudoh Y, Kuribayashi T |
|
American Mineralogist 81 (1996) 1501-1506 |
|
Crystal structures of the {011}, {610}, and {010} growth sectors in brewsterite |
|
Sample: {010} sector |
|
_database_code_amcsd 0001845 |
|
6.785 17.546 7.740 89.98 94.25 90.06 P-1 |
|
atom x y z occ Biso |
|
SiTa .3192 .0797 .8229 .65 1.38 |
|
AlTa .3192 .0797 .8229 .35 1.38 |
|
SiTa' .3187 .4201 .8230 .60 1.39 |
|
AlTa' .3187 .4201 .8230 .40 1.39 |
|
SiTb .4093 .0573 .2110 .80 1.41 |
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AlTb .4093 .0573 .2110 .20 1.41 |
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SiTb' .4091 .4425 .2107 .80 1.40 |
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AlTb' .4091 .4425 .2107 .20 1.40 |
|
SiTc .5550 .1583 .5335 .50 1.37 |
|
AlTc .5550 .1583 .5335 .50 1.37 |
|
SiTc' .5539 .3421 .5333 .60 1.32 |
|
AlTc' .5539 .3421 .5333 .40 1.32 |
|
SiTd .9065 .0527 .6415 .95 1.39 |
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AlTd .9065 .0527 .6415 .05 1.39 |
|
SiTd' .9060 .4474 .6417 .95 1.37 |
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AlTd' .9060 .4474 .6417 .05 1.37 |
|
Sr .2495 .24969 .17696 .67 1.26 |
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Ba .2495 .24969 .17696 .24 1.26 |
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K .2495 .24969 .17696 .01 1.26 |
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O1 .3532 .1051 .0310 1.9 |
|
O1' .3533 .3945 .0315 1.9 |
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O2 .4240 .1249 .3562 2.7 |
|
O2' .4246 .3753 .3576 2.6 |
|
O3 .7851 .1226 .5479 2.3 |
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O3' .7820 .3780 .5465 2.2 |
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O4 .4457 .1400 .7130 2.5 |
|
O4' .4450 .3604 .7114 2.5 |
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O5 .0814 .0898 .7689 2.5 |
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O5' .0798 .4098 .7677 2.4 |
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O6 .2313 .9977 .2417 3.1 |
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O6' .2309 .5020 .2423 3.0 |
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O7 .3829 .9899 .7967 1.9 |
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O7' .3827 .5105 .7964 2.0 |
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O8 0 0 .5 3.8 |
|
O8' 0 .5 .5 3.5 |
|
O9 .568 .2503 .5011 2.9 |
|
Wat10 .056 .2497 .4676 4.1 |
|
Wat11 .931 .1470 .147 5.6 |
|
Wat11' .930 .3527 .148 5.6 |
|
Wat12 .603 .2493 .029 5.2 |
|
Wat13 .076 .2495 .8628 4.8 |
|
|
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|
| |
|
KHCO3 |
| |
Komatsu K, Kagi H, Nagai T, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 92 (2007) 1270-1275 |
|
Single-crystal X-ray diffraction study of high-pressure phases of KHCO3 |
|
Locality: synthetic |
|
Sample: phase IV, P = 4.6 GPa |
|
Note: high-pressure polymorph of kalcinite |
|
_database_code_amcsd 0004414 |
|
10.024 6.912 4.1868 115.92 90 90 P2_1/b |
|
atom x y z Uiso |
|
K .32167 .5869 .4345 .0168 |
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C .0456 .705 .8191 .017 |
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O1 .0806 .8352 .6998 .0218 |
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O2 .9244 .6632 .8584 .0210 |
|
O3 .1397 .6120 .9320 .0191 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: P = 0.0001 GPa |
|
_database_code_amcsd 0004516 |
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4.7279 8.9269 8.4214 90 90 90 Pbnm |
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atom x y z occ Uiso |
|
Al .9062 .13273 .0797 .0053 |
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Si .4020 .94072 .25 .00155 |
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O1 .7098 .02717 .25 .00350 |
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O2 .4446 .75694 .25 .00350 |
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O3 .21408 .99286 .09325 .00350 |
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O4 .58996 .25057 .06533 .00359 |
|
D1 .4403 .1937 .1222 .432 .0744 |
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D2 .556 .2978 .1720 .296 .0653 |
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H1 .4403 .1937 .1222 .141 .0744 |
|
H2 .556 .2978 .1720 .131 .0653 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 7 tons, P = 0.0001 GPa |
|
_database_code_amcsd 0004517 |
|
4.7316 8.9328 8.4286 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .9060 .1310 .0813 .0016 |
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Si .4034 .9432 .25 .0028 |
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O1 .7154 .0264 .25 .0049 |
|
O2 .4450 .7572 .25 .0049 |
|
O3 .2148 .9950 .0931 .0049 |
|
O4 .5932 .2529 .0640 .0049 |
|
D1 .445 .1889 .1161 .59 .081 |
|
D2 .545 .2954 .1714 .41 .045 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 15 tons, P = 0.7 GPa |
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_database_code_amcsd 0004518 |
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4.7248 8.9250 8.4100 90 90 90 Pbnm |
|
atom x y z occ Uiso |
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Al .904 .1347 .0830 .0111 |
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Si .4006 .9401 .25 .0111 |
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O1 .7102 .0288 .25 .0046 |
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O2 .4440 .7580 .25 .0046 |
|
O3 .2128 .9927 .0918 .0046 |
|
O4 .5948 .2506 .0637 .0046 |
|
D1 .457 .1870 .1211 .59 .060 |
|
D2 .520 .283 .1687 .41 .047 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 25 tons, P = 1.9 GPa |
|
_database_code_amcsd 0004519 |
|
4.7129 8.9046 8.3802 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .902 .1340 .0843 .0076 |
|
Si .4035 .9417 .25 .0076 |
|
O1 .7136 .0288 .25 .0060 |
|
O2 .443 .7580 .25 .0060 |
|
O3 .2150 .9927 .0920 .0060 |
|
O4 .5930 .2533 .0662 .0060 |
|
D1 .457 .1879 .1209 .59 .061 |
|
D2 .526 .285 .1718 .41 .041 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 38 tons, P = 3.6 GPa |
|
_database_code_amcsd 0004520 |
|
4.6978 8.8786 8.3390 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .904 .1341 .090 .0078 |
|
Si .3978 .9412 .25 .0078 |
|
O1 .7107 .0279 .25 .0062 |
|
O2 .442 .7573 .25 .0062 |
|
O3 .2151 .9930 .0896 .0062 |
|
O4 .5945 .2540 .0676 .0062 |
|
D1 .464 .1846 .1215 .59 .053 |
|
D2 .526 .278 .1756 .41 .042 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 46 tons, P = 4.7 GPa |
|
_database_code_amcsd 0004521 |
|
4.6888 8.8624 8.3147 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .904 .1338 .090 .0105 |
|
Si .402 .9418 .25 .0105 |
|
O1 .712 .0282 .25 .0067 |
|
O2 .445 .7584 .25 .0067 |
|
O3 .2175 .9946 .0907 .0067 |
|
O4 .5922 .2546 .0705 .0067 |
|
D1 .462 .1822 .119 .59 .064 |
|
D2 .516 .274 .1772 .41 .048 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 58 tons, P = 6.2 GPa |
|
_database_code_amcsd 0004522 |
|
4.6755 8.8410 8.2823 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .901 .1325 .090 .0090 |
|
Si .405 .9397 .25 .0090 |
|
O1 .718 .0251 .25 .0095 |
|
O2 .443 .7549 .25 .0095 |
|
O3 .2140 .9932 .0933 .0095 |
|
O4 .593 .2543 .0708 .0095 |
|
D1 .467 .180 .124 .59 .066 |
|
D2 .510 .272 .178 .41 .046 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 70 tons, P = 7.5 GPa |
|
_database_code_amcsd 0004523 |
|
4.6658 8.8210 8.2573 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .906 .1316 .088 .0133 |
|
Si .404 .9415 .25 .0133 |
|
O1 .718 .0268 .25 .0101 |
|
O2 .443 .7570 .25 .0101 |
|
O3 .2193 .9967 .0913 .0101 |
|
O4 .5934 .2538 .0710 .0101 |
|
D1 .456 .1808 .117 .59 .078 |
|
D2 .519 .274 .1800 .41 .037 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stilbite-Ca |
|
Akizuki M, Kudoh Y, Satoh Y |
| |
European Journal of Mineralogy 5 (1993) 839-843 |
|
Crystal structure of the orthorhombic {001} growth sector of stilbite |
|
_database_code_amcsd 0006490 |
|
13.616 18.238 17.835 90 90 90 Fmmm |
|
atom x y z occ Biso |
|
Ca .5000 .0000 .2939 .945 4.09 |
|
Mg .5000 .0000 .2939 .055 4.09 |
|
Na .2022 .4442 .2782 .047 5.53 |
|
Mg .2022 .4442 .2782 .013 5.53 |
|
Si1 .3860 .3070 .3764 .74 1.18 |
|
Al1 .3860 .3070 .3764 .26 1.18 |
|
Si3 .3023 .4110 .5000 .74 1.12 |
|
Al3 .3023 .4110 .5000 .26 1.12 |
|
Si4 .3883 .1831 .5000 .74 .98 |
|
Al4 .3883 .1831 .5000 .26 .98 |
|
Si5 .2500 .2500 .2500 .74 1.53 |
|
Al5 .2500 .2500 .2500 .26 1.53 |
|
O1 .3183 .3039 .3013 2.81 |
|
O3 .3719 .2321 .4249 2.51 |
|
O4 .3560 .3802 .4238 2.92 |
|
O7 .5000 .3161 .3477 2.41 |
|
O8 .3158 .1136 .5000 2.52 |
|
O9 .3083 .5000 .5000 2.27 |
|
O10 .5000 .1493 .5000 2.53 |
|
Wat1 .0000 .3728 .3020 .97 10.52 |
|
Wat2 .0417 .5000 .4217 .46 9.21 |
|
Wat3 .0998 .5000 .1777 .97 15.91 |
|
Wat4 .1334 .5000 .3749 .40 10.53 |
|
Wat5 .1426 .4171 .3135 .42 13.16 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Baddeleyite |
|
Kudoh Y, Takeda H, Arashi H |
| |
Physics and Chemistry of Minerals 13 (1986) 233-237 |
|
In situ determination of crystal structure for high pressure |
|
phase of ZrO2 using a diamond anvil and single crystal X-ray |
|
diffraction method |
|
Sample: P = 15 kbar |
|
_database_code_amcsd 0007415 |
|
5.120 5.216 5.281 90 99.01 90 P2_1/c |
|
atom x y z Biso |
|
Zr .2754 .0395 .2086 1.17 |
|
O1 .0710 .3396 .3380 .78 |
|
O2 .4551 .7607 .4855 1.02 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Baddeleyite |
|
Kudoh Y, Takeda H, Arashi H |
| |
Physics and Chemistry of Minerals 13 (1986) 233-237 |
|
In situ determination of crystal structure for high pressure |
|
phase of ZrO2 using a diamond anvil and single crystal X-ray |
|
diffraction method |
|
Sample: P = 39 kbar, post baddeleyite structure |
|
_database_code_amcsd 0007416 |
|
5.005 5.235 5.051 90 90 90 Pbcm |
|
atom x y z occ Biso |
|
Zr .2683 .0334 .25 .47 |
|
O1 .0822 .3750 .1292 .5 .16 |
|
O2 .4564 .75 .5 .05 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Baddeleyite |
|
Kudoh Y, Takeda H, Arashi H |
| |
Physics and Chemistry of Minerals 13 (1986) 233-237 |
|
In situ determination of crystal structure for high pressure |
|
phase of ZrO2 using a diamond anvil and single crystal X-ray |
|
diffraction method |
|
Sample: P = 51 kbar, post baddeleyite structure |
|
_database_code_amcsd 0007417 |
|
4.992 5.229 5.046 90 90 90 Pbcm |
|
atom x y z occ Biso |
|
Zr .2701 .0331 .25 .49 |
|
O1 .0716 .3734 .1337 .5 .02 |
|
O2 .4570 .75 .5 .02 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Phase-E |
| |
Kudoh Y, Finger L W, Hazen R M, Prewitt C T, Kanzaki M, Veblen D R |
| |
Physics and Chemistry of Minerals 19 (1993) 357-360 |
|
Phase E: A high pressure hydrous silicate with unique |
|
crystal chemistry |
|
Sample: 1 |
|
_database_code_amcsd 0007732 |
|
2.9701 2.9701 13.882 90 90 120 R-3m |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .664 1.50 |
|
Mg2 0 0 .5 .013 1.50 |
|
Si 0 0 .1296 .193 .93 |
|
O 0 0 .2491 .467 2.2 |
|
OH 0 0 .2491 .533 2.2 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Phase-E |
| |
Kudoh Y, Finger L W, Hazen R M, Prewitt C T, Kanzaki M, Veblen D R |
| |
Physics and Chemistry of Minerals 19 (1993) 357-360 |
|
Phase E: A high pressure hydrous silicate with unique |
|
crystal chemistry |
|
Sample: 2 |
|
_database_code_amcsd 0007733 |
|
2.9853 2.9853 13.9482 90 90 120 R-3m |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .687 1.54 |
|
Mg2 0 0 .5 .036 1.54 |
|
Si 0 0 .1300 .169 1.03 |
|
O 0 0 .2503 .397 2.3 |
|
OH 0 0 .2503 .603 2.3 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Phase-F |
| |
Kudoh Y, Nagase T, Sasaki S, Tanaka M, Kanzaki M |
| |
Physics and Chemistry of Minerals 22 (1995) 295-299 |
|
Phase F, a new hydrous magnesium silicate synthesized at 1000 C |
|
and 17 GPa: Crystal structure and estimated bulk modulus |
|
Note: The authors withdrew this structure, it is not Phase-F |
|
See PCM 24 (1997) 610 |
|
_database_code_amcsd 0007918 |
|
5.073 5.073 14.013 90 90 120 P6_3cm |
|
atom x y z occ Biso |
|
MgM1 .634 0 .321 .29 1.8 |
|
SiM1 .634 0 .321 .29 1.8 |
|
MgM2 .688 0 .176 .16 4.0 |
|
SiM2 .688 0 .176 .16 4.0 |
|
MgM3 0 0 -.026 .09 2.4 |
|
SiM3 0 0 -.026 .09 2.4 |
|
MgM4 1/3 2/3 -.001 .45 2.4 |
|
SiM4 1/3 2/3 -.001 .45 2.4 |
|
SiT1 0 0 .134 .48 1.9 |
|
SiT2 2/3 1/3 .369 .18 .1 |
|
O1 .357 0 .081 3.2 |
|
O2 .661 0 -.088 4.3 |
|
O3 1/3 2/3 .246 2.9 |
|
O4 0 0 .2500 7.8 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Wadsleyite |
|
Kudoh Y, Inoue T, Arashi H |
| |
Physics and Chemistry of Minerals 23 (1996) 461-469 |
|
Structure and crystal chemistry of hydrous wadsleyite, Mg1.75SiH0.5O4: |
|
possible hydrous magnesium silicate in the mantle transition zone |
|
Locality: synthetic |
|
_database_code_amcsd 0007971 |
|
5.663 11.546 8.247 90 90 90 Imma |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .97 1.0 .023 .004 .011 0 0 .003 |
|
Mg2 0 1/4 .9694 .94 .6 .010 .008 .005 0 0 0 |
|
Mg3 1/4 .1206 1/4 .78 1.00 .013 .015 .011 0 .002 0 |
|
Si 0 .1208 .6155 .82 .010 .010 .012 0 0 -.002 |
|
OH1 0 1/4 .229 .5 .000 .009 .011 0 0 0 |
|
O2 0 1/4 .7187 .4 .009 .003 .004 0 0 0 |
|
O3 0 .9856 .2571 1.5 .026 .013 .018 0 0 .003 |
|
O4 .2607 .1242 .9949 .77 .008 .009 .012 -.014 .000 .002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
CaSi2O5 |
| |
Kudoh Y, Kanzaki M |
| |
Physics and Chemistry of Minerals 25 (1998) 429-433 |
|
Crystal chemical characteristics of alpha-CaSi2O5, a new high pressure |
|
calcium silicate with five-coordinated silicon synthesized at 1500 C and 10 GPa |
|
_database_code_amcsd 0008150 |
|
7.243 7.546 6.501 81.43 84.82 69.60 P-1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 -.4580 -.3196 .1820 .55 .0036 .0093 .0068 -.0014 .0019 -.0011 |
|
Ca2 -.0290 -.2142 .3891 .63 .0053 .0068 .0095 .0004 .0008 .0002 |
|
Si1 1/2 0 1/2 .44 .003 .007 .005 -.0008 .0021 .0004 |
|
Si2 0 1/2 0 .45 .003 .009 .004 -.0026 .0020 .0013 |
|
Si3 -.2474 .2223 .1993 .43 .0028 .0062 .0051 -.0002 .0018 .0017 |
|
Si4 -.1983 -.0704 -.1253 .36 .0029 .0063 .0029 -.0009 .0017 .0018 |
|
Si5 .3165 .4205 .3414 .42 .0020 .0064 .0045 .0005 .0018 .0025 |
|
O1 .0027 .0986 .2844 .56 .006 .008 .005 -.002 .001 .007 |
|
O2 .5004 .3669 .1723 .53 .000 .007 .009 .003 .004 .003 |
|
O3 -.1567 -.2566 .0508 .46 .004 .007 .006 -.001 .004 -.002 |
|
O4 .3012 -.3879 .4295 .84 .010 .013 .009 -.006 .002 .002 |
|
O5 -.1882 .4168 .1157 .56 .001 .009 .009 .000 .004 .001 |
|
O6 -.2243 .1221 -.0230 .72 .010 .012 .006 -.005 .001 .001 |
|
O7 -.1014 -.4593 -.2507 .75 .003 .014 .007 .000 -.001 .002 |
|
O8 -.3046 .0665 .3799 .52 .007 .009 .004 -.005 .002 .004 |
|
O9 .3487 .2405 -.4750 .48 .005 .007 .005 -.002 .005 .001 |
|
O10 .4000 .0161 .2447 .68 .006 .014 .005 -.003 .000 .003 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Wadsleyite |
|
Kudoh Y, Inoue T |
| |
Physics and Chemistry of Minerals 26 (1999) 382-388 |
|
Mg-vacant structural modules and dilution of the symmetry |
|
of hydrous wadsleyite, beta-Mg2-xSiH2xO4 with 0.00<=x<=0.25 |
|
Sample: 0.3H-beta |
|
_database_code_amcsd 0008218 |
|
5.674 11.477 8.235 90 90.21 90 *I2/m |
|
.25 .25 .25 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
MgM1 0 0 0 .98 .55 .0048 .0007 .0023 -.0001 .0003 .0002 |
|
MgM2 -.0008 1/4 .9689 .94 .37 .0051 .0004 .0009 0 .0000 0 |
|
MgM3a 1/4 .1244 1/4 .88 .46 .0042 .0008 .0017 0 .0000 0 |
|
MgM3b 3/4 .3755 1/4 .84 .56 .0028 .0015 .0018 0 .0002 0 |
|
Si -.0004 .1203 .6160 .45 .0038 .0009 .0015 -.0003 -.0003 .0000 |
|
O1 .0002 1/4 .2226 .56 .0026 .0012 .0026 0 -.0005 0 |
|
O2 .0007 1/4 .7173 .47 .0004 .0019 .0013 0 .0005 0 |
|
O3 .0004 .9875 .2572 1.03 .0118 .0013 .0031 -.0002 -.0007 .0005 |
|
O4a .2604 .1231 .9939 .65 .0042 .0011 .0029 .0000 .0002 .0003 |
|
O4b .7393 .3767 .9935 .73 .0061 .0017 .0019 -.0001 .0001 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite |
|
Kudoh Y, Inoue T |
| |
Physics and Chemistry of Minerals 26 (1999) 382-388 |
|
Mg-vacant structural modules and dilution of the symmetry |
|
of hydrous wadsleyite, beta-Mg2-xSiH2xO4 with 0.00<=x<=0.25 |
|
Sample: 0.5H-beta |
|
_database_code_amcsd 0008219 |
|
5.675 11.579 8.244 90 90.09 90 *I2/m |
|
.25 .25 .25 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
MgM1 0 0 0 .88 .0104 .0006 .0036 .0001 .0012 .0004 |
|
MgM2 .0008 1/4 .9683 .92 .56 .0071 .0008 .0013 0 .0001 0 |
|
MgM3a 1/4 .1209 1/4 .76 .83 .0079 .0016 .0023 0 .0000 0 |
|
MgM3b 3/4 .3794 1/4 .76 .71 .0064 .0013 .0023 0 .0005 0 |
|
Si .0001 .1207 .6156 .84 .0061 .0016 .0033 -.0001 .0001 -.0004 |
|
O1 -.0007 1/4 .2265 .81 .0027 .0018 .0041 0 -.0019 0 |
|
O2 .0033 1/4 .7184 .66 .0061 .0014 .0018 0 .0002 0 |
|
O3 .0022 .9855 .2580 1.55 .0124 .0029 .0057 .0008 .0014 .0010 |
|
O4a .2608 .1242 .9951 .86 .0059 .0017 .0034 -.0015 .0005 -.0002 |
|
O4b .7399 .3761 .9942 .82 .0048 .0013 .0042 -.0014 .0008 -.0003 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ringwoodite |
|
Kudoh Y, Kuribayashi T, Mizobata H, Ohtami E |
| |
Physics and Chemistry of Minerals 27 (2000) 474-479 |
|
Structure and cation disorder of hydrous ringwoodite, |
|
gamma-Mg1.89Si0.98H0.30O4 |
|
_database_code_amcsd 0008430 |
|
8.0693 8.0693 8.0693 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM 1/2 1/2 1/2 .92 .56 .0071 .0071 .0071 -.0009 -.0009 -.0009 |
|
SiM 1/2 1/2 1/2 .025 .56 .0071 .0071 .0071 -.0009 -.0009 -.0009 |
|
MgT 1/8 1/8 1/8 .05 .45 .0057 .0057 .0057 0 0 0 |
|
SiT 1/8 1/8 1/8 .93 .45 .0057 .0057 .0057 0 0 0 |
|
O .2439 .2439 .2439 .925 .69 .0087 .0087 .0087 -.0003 -.0003 -.0003 |
|
OH .2439 .2439 .2439 .075 .69 .0087 .0087 .0087 -.0003 -.0003 -.0003 |
|
|
| Download AMC data (View Text File)
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|
| |
|
delta-AlOOH |
| |
Kudoh Y, Kuribayashi T, Suzuki A, Ohtani E, Kamada T |
| |
Physics and Chemistry of Minerals 31 (2004) 360-364 |
|
Space group and hydrogen sites of delta-AlOOH and implications |
|
for a hypothetical high-pressure form of Mg(OH)2 |
|
_database_code_amcsd 0008865 |
|
4.6975 4.2060 2.8327 90 90 90 Pnn2 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al 0 .5 0 .84 .45 .0053 .0072 .0044 .0007 0 0 |
|
Si 0 .5 0 .09 .45 .0053 .0072 .0044 .0007 0 0 |
|
Mg 0 .5 0 .07 .45 .0053 .0072 .0044 .0007 0 0 |
|
O .3500 .7472 .0103 .46 .0066 .0036 .0071 .0008 .0050 .0005 |
|
H1 .558 .511 .962 .30 2.04 |
|
H2 .015 .749 .495 .20 .10 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Serandite |
|
Takeuchi Y, Kudoh Y, Haga N |
|
Zeitschrift fur Kristallographie 138 (1973) 313-336 |
|
The interpretation of partial Patterson functions and its application |
|
to structure analyses of serandite Mn2NaHSi3O9 and banalsite BaNa2Al4Si4O16 |
|
Locality: Tanohata mine, Japan |
|
_database_code_amcsd 0010758 |
|
7.683 6.889 6.747 90.53 94.12 102.75 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 .8527 .5943 .1363 .0028 .0030 .0026 .0006 .0005 .0003 |
|
Mn2 .8496 .0840 .1332 .0022 .0029 .0021 .0009 .0003 -.0001 |
|
Na1 .5573 .2547 .3518 .0038 .0086 .0063 .0010 .0010 -.0002 |
|
Si1 .2166 .4025 .3414 .0019 .0015 .0019 .0006 -.0003 -.0002 |
|
Si2 .2071 .9526 .3506 .0019 .0018 .0015 .0007 .0001 -.0002 |
|
Si3 .4545 .7388 .1430 .0013 .0024 .0015 .0003 .0002 .0002 |
|
O1 .6641 .7953 .1147 .0022 .0042 .0045 .0007 .0014 .0005 |
|
O2 .3236 .7097 .9431 .0027 .0043 .0030 .0005 -.0002 -.0003 |
|
OH3 .1809 .4954 .5533 .0057 .0037 .0034 .0029 .0009 -.0002 |
|
O4 .1599 .8457 .5567 .0055 .0032 .0033 .0012 .0014 .0000 |
|
O5 .0609 .3905 .1684 .0025 .0048 .0021 .0006 -.0002 .0003 |
|
O6 .0530 .8932 .1727 .0027 .0046 .0029 .0013 -.0006 -.0007 |
|
O7 .4077 .5332 .2738 .0027 .0038 .0037 .0008 .0000 .0018 |
|
O8 .3973 .9052 .2879 .0024 .0035 .0048 .0013 -.0001 -.0018 |
|
O9 .2613 .1900 .3928 .0038 .0026 .0041 .0008 .0001 .0002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Banalsite |
|
Takeuchi Y, Kudoh Y, Haga N |
|
Zeitschrift fur Kristallographie 138 (1973) 313-336 |
|
The interpretation of partial Patterson functions and its application to |
|
structure analyses of serandite Mn2NaHSi3O9 and banalsite BaNa2Al4Si4O16 |
|
_database_code_amcsd 0010759 |
|
8.496 9.983 16.755 90 90 90 Ibam |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba 0 0 .25 .00345 .00167 .00069 0 0 0 |
|
Na .0422 .1745 .5 .00475 .00267 .00141 .00057 0 0 |
|
Al1 .2283 .4429 .4067 .5 .00210 .00101 .00029 -.00038 .00007 -.00005 |
|
Si1 .2283 .4429 .4067 .5 .00210 .00101 .00029 -.00038 .00007 -.00005 |
|
Al2 .0754 .3095 .1586 .5 .00254 .00206 .00062 -.00021 .00013 -.00003 |
|
Si2 .0754 .3095 .1586 .5 .00254 .00206 .00062 -.00021 .00013 -.00003 |
|
O1 .2143 .0153 0 .00265 .00418 .00056 .00020 0 0 |
|
O2 0 .2928 .25 .00542 .00262 .00089 0 -.00032 0 |
|
O3 .1255 .1532 .1287 .00255 .00129 .00139 .00116 .00037 -.00006 |
|
O4 .0618 .3534 .4082 .00546 .00163 .00081 -.00054 .00031 -.00032 |
|
O5 .2238 .4213 .1535 .00214 .00293 .00107 -.00125 .00029 .00020 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Stannoidite |
|
Kudoh Y, Takeuchi Y |
|
Zeitschrift fur Kristallographie 144 (1976) 145-160 |
|
The superstructure of stannoidite |
|
Locality: Konjo mine, Japan |
|
_database_code_amcsd 0010783 |
|
10.767 5.411 16.118 90 90 90 I222 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zn1 0 0 0 .85 .0030 .013 .0006 0 0 0 |
|
Fe1 0 0 0 .15 .0030 .013 .0006 0 0 0 |
|
Cu2 .5 0 0 .0047 .014 .0013 0 0 0 |
|
Cu3 0 0 .5 .0034 .019 .0011 0 0 0 |
|
Cu4 .2511 0 .5 .0031 .012 .0010 0 0 .0007 |
|
Fe5 0 0 .3298 .0027 .008 .0006 -.0010 0 0 |
|
Sn6 0 .5 .1693 .0014 .002 .0004 .0001 0 0 |
|
Cu7 .2465 .0107 .1695 .0039 .012 .0015 -.0007 -.0002 .0008 |
|
S1 .1308 .2443 .0826 .0028 .007 .0008 -.0021 .0002 -.0014 |
|
S2 .3792 .7558 .0801 .0024 .009 .0007 .0027 .0001 -.0015 |
|
S3 .1294 .7488 .2546 .0021 .006 .0008 -.0031 .0003 -.0002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Forsterite |
|
Kudoh Y, Takeuchi Y |
| |
Zeitschrift fur Kristallographie 171 (1985) 291-302 |
|
The crystal structure of forsterite Mg2SiO4 under high pressure up to 149 kb |
|
Sample: P = 31 kbar |
|
_database_code_amcsd 0010928 |
|
4.724 10.077 5.942 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 .30 |
|
Mg2 .9894 .2739 .25 .12 |
|
Si .4258 .0971 .25 .10 |
|
O1 .7656 .0883 .25 .35 |
|
O2 .2153 .4481 .25 .35 |
|
O3 .2781 .1639 .0322 .32 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Forsterite |
|
Kudoh Y, Takeuchi Y |
| |
Zeitschrift fur Kristallographie 171 (1985) 291-302 |
|
The crystal structure of forsterite Mg2SiO4 under high pressure up to 149 kb |
|
Sample: P = 47 kbar |
|
_database_code_amcsd 0010929 |
|
4.716 10.031 5.901 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 .28 |
|
Mg2 .9920 .2776 .25 .08 |
|
Si .4263 .0939 .25 .05 |
|
O1 .7667 .0910 .25 .37 |
|
O2 .2222 .4471 .25 .25 |
|
O3 .2785 .1634 .0329 .22 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Kudoh Y, Takeuchi Y |
| |
Zeitschrift fur Kristallographie 171 (1985) 291-302 |
|
The crystal structure of forsterite Mg2SiO4 under high pressure up to 149 kb |
|
Sample: P = 53 kbar |
|
_database_code_amcsd 0010930 |
|
4.709 10.010 5.896 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg1 0 0 0 .18 |
|
Mg2 .9913 .2773 .25 .20 |
|
Si .4268 .0941 .25 .06 |
|
O1 .7660 .0915 .25 .24 |
|
O2 .2209 .4476 .25 .18 |
|
O3 .2766 .1628 .0319 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Forsterite |
|
Kudoh Y, Takeuchi Y |
| |
Zeitschrift fur Kristallographie 171 (1985) 291-302 |
|
The crystal structure of forsterite Mg2SiO4 under high pressure up to 149 kb |
|
Sample: P = 79 kbar |
|
_database_code_amcsd 0010931 |
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4.688 9.933 5.861 90 90 90 Pbnm |
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atom x y z Biso |
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Mg1 0 0 0 .38 |
|
Mg2 .9929 .2762 .25 .14 |
|
Si .4261 .0945 .25 .01 |
|
O1 .7670 .0919 .25 .48 |
|
O2 .2224 .4479 .25 .44 |
|
O3 .2777 .1637 .0336 .12 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Kudoh Y, Takeuchi Y |
| |
Zeitschrift fur Kristallographie 171 (1985) 291-302 |
|
The crystal structure of forsterite Mg2SiO4 under high pressure up to 149 kb |
|
Sample: P = 86 kbar |
|
_database_code_amcsd 0010932 |
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4.685 9.913 5.845 90 90 90 Pbnm |
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atom x y z Biso |
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Mg1 0 0 0 .40 |
|
Mg2 .9903 .2768 .25 .18 |
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Si .4278 .0945 .25 .01 |
|
O1 .7680 .0913 .25 .21 |
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O2 .2189 .4476 .25 .45 |
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O3 .2771 .1646 .0336 .05 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Kudoh Y, Takeuchi Y |
| |
Zeitschrift fur Kristallographie 171 (1985) 291-302 |
|
The crystal structure of forsterite Mg2SiO4 under high pressure up to 149 kb |
|
Sample: P = 111 kbar |
|
_database_code_amcsd 0010933 |
|
4.668 9.852 5.836 90 90 90 Pbnm |
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atom x y z Biso |
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Mg1 0 0 0 .45 |
|
Mg2 .9945 .2741 .25 .20 |
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Si .4316 .0942 .25 .0 |
|
O1 .7715 .0908 .25 .07 |
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O2 .2131 .4506 .25 .12 |
|
O3 .2862 .1644 .0322 .22 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Kudoh Y, Takeuchi Y |
| |
Zeitschrift fur Kristallographie 171 (1985) 291-302 |
|
The crystal structure of forsterite Mg2SiO4 under high pressure up to 149 kb |
|
Sample: P = 149 kbar |
|
_database_code_amcsd 0010934 |
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4.651 9.770 5.744 90 90 90 Pbnm |
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atom x y z Biso |
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Mg 0 0 0 .0 |
|
Mg .9915 .2768 .25 .2 |
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Si .4288 .0958 .25 .0 |
|
O1 .7574 .0834 .25 .0 |
|
O2 .2056 .4499 .25 .3 |
|
O3 .2737 .1708 .0413 .6 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Covellite |
|
Takeuchi Y, Kudoh Y, Sato G |
|
Zeitschrift fur Kristallographie 173 (1985) 119-128 |
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The crystal structure of covellite CuS |
|
under high pressure up to 33 kbar |
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Locality: Kosaka mine, Akita Prefecture, Japan |
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Sample: P = 1 kbar |
|
_database_code_amcsd 0010940 |
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3.796 3.796 16.382 90 90 120 P6_3/mmc |
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atom x y z Biso |
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Cu1 1/3 2/3 .75 2.90 |
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Cu2 1/3 2/3 .10724 1.20 |
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S1 1/3 2/3 .25 1.70 |
|
S2 0 0 .0637 .84 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Covellite |
|
Takeuchi Y, Kudoh Y, Sato G |
|
Zeitschrift fur Kristallographie 173 (1985) 119-128 |
|
The crystal structure of covellite CuS |
|
under high pressure up to 33 kbar |
|
Locality: Kosaka mine, Akita Prefecture, Japan |
|
Sample: P = 12 kbar |
|
_database_code_amcsd 0010941 |
|
3.768 3.768 16.27 90 90 120 P6_3/mmc |
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atom x y z Biso |
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Cu1 1/3 2/3 .75 5.9 |
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Cu2 1/3 2/3 .1107 .9 |
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S1 1/3 2/3 .25 6 |
|
S2 0 0 .066 1.4 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Covellite |
|
Takeuchi Y, Kudoh Y, Sato G |
|
Zeitschrift fur Kristallographie 173 (1985) 119-128 |
|
The crystal structure of covellite CuS |
|
under high pressure up to 33 kbar |
|
Locality: Kosaka mine, Akita Prefecture, Japan |
|
Sample: P = 18 kbar |
|
_database_code_amcsd 0010942 |
|
3.760 3.760 16.20 90 90 120 P6_3/mmc |
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atom x y z Biso |
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Cu1 1/3 2/3 .75 5.4 |
|
Cu2 1/3 2/3 .1111 .8 |
|
S1 1/3 2/3 .25 1.4 |
|
S2 0 0 .069 2.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Covellite |
|
Takeuchi Y, Kudoh Y, Sato G |
|
Zeitschrift fur Kristallographie 173 (1985) 119-128 |
|
The crystal structure of covellite CuS |
|
under high pressure up to 33 kbar |
|
Locality: Kosaka mine, Akita Prefecture, Japan |
|
Sample: P = 21 kbar |
|
_database_code_amcsd 0010943 |
|
3.757 3.757 16.19 90 90 120 P6_3/mmc |
|
atom x y z Biso |
|
Cu1 1/3 2/3 .75 2.9 |
|
Cu2 1/3 2/3 .1197 .32 |
|
S1 1/3 2/3 .25 .7 |
|
S2 0 0 .069 2.8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Covellite |
|
Takeuchi Y, Kudoh Y, Sato G |
|
Zeitschrift fur Kristallographie 173 (1985) 119-128 |
|
The crystal structure of covellite CuS |
|
under high pressure up to 33 kbar |
|
Locality: Kosaka mine, Akita Prefecture, Japan |
|
Sample: P = 33 kbar |
|
_database_code_amcsd 0010944 |
|
3.729 3.729 16.11 90 90 120 P6_3/mmc |
|
atom x y z Biso |
|
Cu1 1/3 2/3 .75 5 |
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Cu2 1/3 2/3 .123 .4 |
|
S1 1/3 2/3 .25 1 |
|
S2 0 0 .076 1 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Helvine |
|
Kudoh Y, Takeuchi Y |
|
Zeitschrift fur Kristallographie 173 (1985) 305-312 |
|
The effect of pressure on helvite Mn8S2[Be6Si6O24] |
|
Locality: Schwarzenberg, Saxony |
|
Sample: P = 14 kbar |
|
_database_code_amcsd 0010952 |
|
8.261 8.261 8.261 90 90 90 P-43n |
|
atom x y z Biso |
|
Mn .1680 .1680 .1680 .03 |
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Be .5 0 .25 9.60 |
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Si 0 .5 .25 .04 |
|
O .1414 .1400 .4151 .38 |
|
S .5 .5 .5 7.25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Helvine |
|
Kudoh Y, Takeuchi Y |
|
Zeitschrift fur Kristallographie 173 (1985) 305-312 |
|
The effect of pressure on helvite Mn8S2[Be6Si6O24] |
|
Locality: Schwarzenberg, Saxony |
|
Sample: P = 27 kbar |
|
_database_code_amcsd 0010953 |
|
8.223 8.223 8.223 90 90 90 P-43n |
|
atom x y z Biso |
|
Mn .1703 .1703 .1703 .66 |
|
Be .5 0 .25 7.70 |
|
Si 0 .5 .25 .48 |
|
O .1399 .1405 .4134 .68 |
|
S .5 .5 .5 2.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Helvine |
|
Kudoh Y, Takeuchi Y |
|
Zeitschrift fur Kristallographie 173 (1985) 305-312 |
|
The effect of pressure on helvite Mn8S2[Be6Si6O24] |
|
Locality: Schwarzenberg, Saxony |
|
Sample: P = 36 kbar |
|
_database_code_amcsd 0010954 |
|
8.214 8.214 8.214 90 90 90 P-43n |
|
atom x y z Biso |
|
Mn .1702 .1702 .1702 .82 |
|
Be .5 0 .25 3.0 |
|
Si 0 .5 .25 .32 |
|
O .1399 .1422 .4156 .38 |
|
S .5 .5 .5 2.5 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Helvine |
|
Kudoh Y, Takeuchi Y |
|
Zeitschrift fur Kristallographie 173 (1985) 305-312 |
|
The effect of pressure on helvite Mn8S2[Be6Si6O24] |
|
Locality: Schwarzenberg, Saxony |
|
Sample: P = 40 kbar |
|
_database_code_amcsd 0010955 |
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8.203 8.203 8.203 90 90 90 P-43n |
|
atom x y z Biso |
|
Mn .1708 .1708 .1708 .87 |
|
Be .5 0 .25 5.80 |
|
Si 0 .5 .25 .61 |
|
O .1382 .140 .4147 .58 |
|
S .5 .5 .5 3.1 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Helvine |
|
Kudoh Y, Takeuchi Y |
|
Zeitschrift fur Kristallographie 173 (1985) 305-312 |
|
The effect of pressure on helvite Mn8S2[Be6Si6O24] |
|
Locality: Schwarzenberg, Saxony |
|
Sample: P = 45 kbar |
|
_database_code_amcsd 0010956 |
|
8.190 8.190 8.190 90 90 90 P-43n |
|
atom x y z Biso |
|
Mn .1700 .1700 .1700 .77 |
|
Be .5 0 .25 4.00 |
|
Si 0 .5 .25 .47 |
|
O .1387 .1402 .4137 .71 |
|
S .5 .5 .5 3.1 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Xonotlite |
|
Kudoh Y, Takeuchi Y |
|
Mineralogical Journal 9 (1979) 349-373 |
|
Polytypism in xonotlite: (I) Structure of an A-1 polytype |
|
Locality: Heguri, Chiba Prefecture, Japan |
|
_database_code_amcsd 0014421 |
|
8.712 7.363 14.023 89.99 90.36 102.18 A-1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .5046 .0016 .2523 .59 .0013 .0025 .0011 .0002 -.0003 -.0001 |
|
Ca2 .1335 .1645 .1684 .84 .0028 .0030 .0014 .0011 .0003 .0005 |
|
Ca3 .1385 .6537 .1707 .59 .0020 .0022 .0010 .0007 .0000 .0001 |
|
Si1 .2118 .2170 .8841 .52 .0022 .0015 .0008 .0004 .0000 .0004 |
|
Si2 .2118 .6389 .8843 .52 .0019 .0017 .0008 .0005 .0000 .0000 |
|
Si3 .3182 .9547 .0281 .49 .0013 .0021 .0008 .0003 .0001 -.0001 |
|
O1 .5 0 0 1.65 .0032 .0090 .0027 .0008 .0006 -.0003 |
|
O2 .2190 .4303 .9211 1.21 .0061 .0042 .0014 .0020 -.0003 -.0001 |
|
O3 .3512 .7179 .8096 .97 .0032 .0041 .0014 .0009 .0007 .0000 |
|
O4 .3434 .2059 .8087 .96 .0032 .0039 .0014 .0002 .0000 .0004 |
|
O5 .2297 .1116 .9860 1.00 .0041 .0048 .0012 .0021 .0000 .0004 |
|
O6 .2294 .7538 .9858 1.07 .0045 .0047 .0011 .0003 .0002 -.0004 |
|
O7 .0424 .6382 .8326 .92 .0015 .0040 .0019 .0007 -.0013 -.0002 |
|
O8 .0463 .1339 .8370 .94 .0031 .0056 .0009 .0002 .0007 .0004 |
|
O9 .2988 .9506 .1390 .49 .0028 .0024 .0002 .0002 -.0004 .0001 |
|
OH10 .2977 .4481 .1347 1.32 .0025 .0069 .0023 .0010 -.0002 -.0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Kudoh Y, Takeda H |
| |
Physica B 140 (1986) 333-336 |
|
Single crystal X-ray diffraction study on the bond compressibility |
|
of fayalite, Fe2SiO4 and rutile, TiO2 under high pressure |
|
Sample: P = 0.001 kbar |
|
_database_code_amcsd 0014999 |
|
4.822 10.488 6.094 90 90 90 Pbnm |
|
atom x y z Biso |
|
Fe1 0 0 0 .38 |
|
Fe2 .9860 .2802 .25 .34 |
|
Si .4301 .0974 .25 .29 |
|
O1 .7679 .0916 .25 .51 |
|
O2 .2104 .4541 .25 .46 |
|
O3 .2881 .1649 .0380 .59 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Kudoh Y, Takeda H |
| |
Physica B 140 (1986) 333-336 |
|
Single crystal X-ray diffraction study on the bond compressibility |
|
of fayalite, Fe2SiO4 and rutile, TiO2 under high pressure |
|
Sample: P = 49 kbar |
|
_database_code_amcsd 0015000 |
|
4.793 10.310 6.041 90 90 90 Pbnm |
|
atom x y z Biso |
|
Fe1 0 0 0 .32 |
|
Fe2 .9831 .2787 .25 .35 |
|
Si .4265 .0939 .25 .28 |
|
O1 .7730 .0874 .25 .56 |
|
O2 .2129 .4530 .25 .48 |
|
O3 .2839 .1690 .0344 .38 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Kudoh Y, Takeda H |
| |
Physica B 140 (1986) 333-336 |
|
Single crystal X-ray diffraction study on the bond compressibility |
|
of fayalite, Fe2SiO4 and rutile, TiO2 under high pressure |
|
Sample: P = 67 kbar |
|
_database_code_amcsd 0015001 |
|
4.773 10.252 6.026 90 90 90 Pbnm |
|
atom x y z Biso |
|
Fe1 0 0 0 .47 |
|
Fe2 .9840 .2792 .25 .47 |
|
Si .4281 .0956 .25 .29 |
|
O1 .7677 .0876 .25 .53 |
|
O2 .2079 .4489 .25 .98 |
|
O3 .2889 .1628 .0403 .48 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Kudoh Y, Takeda H |
| |
Physica B 140 (1986) 333-336 |
|
Single crystal X-ray diffraction study on the bond compressibility |
|
of fayalite, Fe2SiO4 and rutile, TiO2 under high pressure |
|
Sample: P = 93 kbar |
|
_database_code_amcsd 0015002 |
|
4.757 10.153 5.985 90 90 90 Pbnm |
|
atom x y z Biso |
|
Fe1 0 0 0 .47 |
|
Fe2 .9822 .2787 .25 .47 |
|
Si .4231 .0933 .25 .29 |
|
O1 .7694 .0938 .25 .54 |
|
O2 .2071 .4507 .25 .46 |
|
O3 .2866 .1660 .0380 .18 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Kudoh Y, Takeda H |
| |
Physica B 140 (1986) 333-336 |
|
Single crystal X-ray diffraction study on the bond compressibility |
|
of fayalite, Fe2SiO4 and rutile, TiO2 under high pressure |
|
Sample: P = 117 kbar |
|
_database_code_amcsd 0015003 |
|
4.756 10.089 5.976 90 90 90 Pbnm |
|
atom x y z Biso |
|
Fe1 0 0 0 .09 |
|
Fe2 .9826 .2714 .25 .92 |
|
Si .4277 .0892 .25 1.11 |
|
O1 .7832 .1019 .25 3.17 |
|
O2 .2045 .4642 .25 .59 |
|
O3 .3069 .1920 .0462 .45 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Kudoh Y, Takeda H |
| |
Physica B 140 (1986) 333-336 |
|
Single crystal X-ray diffraction study on the bond compressibility |
|
of fayalite, Fe2SiO4 and rutile, TiO2 under high pressure |
|
Sample: P = 140 kbar |
|
_database_code_amcsd 0015004 |
|
4.739 9.899 5.979 90 90 90 Pbnm |
|
atom x y z Biso |
|
Fe1 0 0 0 .04 |
|
Fe2 .9771 .2746 .25 .98 |
|
Si .4265 .0891 .25 .26 |
|
O1 .8087 .0913 .25 2.65 |
|
O2 .1866 .4624 .25 .64 |
|
O3 .3010 .1855 .0455 .01 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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