|
Titanite |
 |
Taylor M, Brown G E |
 |
American Mineralogist 61 (1976) 435-447 |
|
High-temperature structural study of the P2_1/a - A2/a phase transition in |
|
synthetic titanite, CaTiSiO5 |
|
T = 25 deg C |
|
_database_code_amcsd 0000520 |
|
7.068 8.714 6.562 90 113.82 90 P2_1/a |
|
atom x y z Biso |
|
Ca .2439 .4184 .2513 1.26 |
|
Ti .5124 .2557 .7498 .60 |
|
Si .7494 .4327 .2493 .40 |
|
O1 .7497 .3212 .7498 .70 |
|
O2 .9095 .3175 .4329 .75 |
|
O3 .0870 .1851 .0626 .60 |
|
O4 .3813 .4586 .6448 .52 |
|
O5 .6178 .0381 .8520 .73 |
|
|
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|
| |
|
Titanite |
|
Taylor M, Brown G E |
|
American Mineralogist 61 (1976) 435-447 |
|
High-temperature structural study of the P2_1/a - A2/a phase transition in |
|
synthetic titanite, CaTiSiO5 |
|
T = 165 deg C |
|
_database_code_amcsd 0000521 |
|
7.067 8.726 6.568 90 113.77 90 P2_1/a |
|
atom x y z Biso |
|
Ca .2434 .4185 .2521 1.56 |
|
Ti .5110 .2528 .7504 .82 |
|
Si .7536 .4328 .2492 .52 |
|
O1 .7519 .3206 .7513 .90 |
|
O2 .9110 .3186 .4365 .90 |
|
O3 .0901 .1861 .0660 .96 |
|
O4 .3813 .4582 .6442 .82 |
|
O5 .6179 .0384 .8504 .95 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Taylor M, Brown G E |
|
American Mineralogist 61 (1976) 435-447 |
|
High-temperature structural study of the P2_1/a - A2/a phase transition in |
|
synthetic titanite, CaTiSiO5 |
|
T = 270 deg C |
|
_database_code_amcsd 0000522 |
|
7.060 8.737 6.565 90 113.7 90 *A2/a |
|
0 .25 -.25 |
|
atom x y z Biso |
|
Ca .25 .4187 .25 1.81 |
|
Ti .5 .25 .75 1.05 |
|
Si .75 .4331 .25 .62 |
|
O1 .75 .3197 .75 1.06 |
|
O2 .9104 .3160 .4342 1.05 |
|
O3 .3820 .4600 .6467 1.00 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Taylor M, Brown G E |
|
American Mineralogist 61 (1976) 435-447 |
|
High-temperature structural study of the P2_1/a - A2/a phase transition in |
|
synthetic titanite, CaTiSiO5 |
|
T = 515 deg C |
|
_database_code_amcsd 0000523 |
|
7.077 8.743 6.584 90 113.68 90 *A2/a |
|
0 .25 -.25 |
|
atom x y z Biso |
|
Ca .25 .4187 .25 2.41 |
|
Ti .5 .25 .75 1.26 |
|
Si .75 .4330 .25 .76 |
|
O1 .75 .3212 .75 1.38 |
|
O2 .9102 .3166 .4346 1.37 |
|
O3 .3816 .4603 .6477 1.29 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Taylor M, Brown G E |
|
American Mineralogist 61 (1976) 435-447 |
|
High-temperature structural study of the P2_1/a - A2/a phase transition in |
|
synthetic titanite, CaTiSiO5 |
|
T = 740 deg C |
|
_database_code_amcsd 0000524 |
|
7.083 8.753 6.596 90 113.55 90 *A2/a |
|
0 .25 -.25 |
|
atom x y z Biso |
|
Ca .25 .4191 .25 2.94 |
|
Ti .5 .25 .75 1.47 |
|
Si .75 .4328 .25 .93 |
|
O1 .75 .3210 .75 1.70 |
|
O2 .9093 .3167 .4341 1.73 |
|
O3 .3817 .4601 .6482 1.57 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kingite |
|
Wallwork K S, Pring A, Taylor M R, Hunter B A |
|
American Mineralogist 88 (2003) 235-239 |
|
A model for the structure of the hydrated aluminum phosphate, kingite |
|
determined by ab initio powder diffraction methods |
|
_database_code_amcsd 0002976 |
|
9.377 10.113 7.138 97.60 100.88 96.01 P-1 |
|
atom x y z Biso |
|
Al1 .6816 .8460 .6141 1.6 |
|
Al2 .4478 .7115 .1779 1.6 |
|
Al3 .2287 .6214 -.2936 1.6 |
|
P1 .3344 .8675 .5187 1.1 |
|
P2 .5737 .6031 -.1866 1.1 |
|
F1 .6025 .7295 .3806 3.6 |
|
F2 .2874 .6934 -.0324 3.6 |
|
O1 .4932 .9032 .6597 1.0 |
|
O2 .7213 .9887 .4907 1.0 |
|
O3 .6838 .7109 .7596 1.0 |
|
O4 .7621 .9823 .8760 .2 |
|
O5 .8893 .8283 .6131 .2 |
|
O6 .3262 .7954 .3191 1.0 |
|
O7 .5703 .6366 .0233 1.0 |
|
O8 .3701 .5431 .2327 1.0 |
|
O9 .5118 .8825 .1089 .2 |
|
O10 .2528 .7952 -.3504 .8 |
|
O11 .4177 .5941 -.3091 .8 |
|
O12 .0376 .6314 -.2652 .2 |
|
O13 .1696 .5467 -.5565 .2 |
|
O14 .1884 .4405 -.2281 .2 |
|
O15 .9014 .9460 .2122 1.0 |
|
O16 .9723 .2906 -.1172 1.0 |
|
|
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|
| |
|
Uvite |
|
Taylor M C, Cooper M A, Hawthorne F C |
|
The Canadian Mineralogist 33 (1995) 1215-1221 |
|
Local charge-compensation in hydroxyl-deficient uvite |
|
Locality: East Africa |
|
_database_code_amcsd 0005475 |
|
15.917 15.917 7.189 90 90 120 R3m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX 0 0 .8408 .43 .0178 .0178 .0204 .0089 0 0 |
|
NaX 0 0 .8408 .40 .0178 .0178 .0204 .0089 0 0 |
|
MgY .06148 .93852 .4269 .57 .0048 .0048 .0090 .0015 .0018 -.0018 |
|
AlY .06148 .93852 .4269 .43 .0048 .0048 .0090 .0015 .0018 -.0018 |
|
AlZ .26126 .29749 .4534 .86 .0074 .0073 .0057 .0037 -.0005 .0001 |
|
MgZ .26126 .29749 .4534 .13 .0074 .0073 .0057 .0037 -.0005 .0001 |
|
CrZ .26126 .29749 .4534 .01 .0074 .0073 .0057 .0037 -.0005 .0001 |
|
Si .18986 .19175 .0640 .0057 .0058 .0052 .0027 .0008 .0005 |
|
B .8904 .1096 .6113 .0079 .0079 .0058 .0035 .0003 -.0003 |
|
O1 0 0 .2929 .69 .0129 .0129 .0085 .0065 0 0 |
|
OH1 0 0 .2929 .31 .0129 .0129 .0085 .0065 0 0 |
|
O2 .93958 .06042 .5795 .0129 .0129 .0158 .0093 -.0001 .0001 |
|
O3 .13052 .86948 .5538 .0154 .0154 .0043 .0008 -.0002 .0002 |
|
H3 .1264 .8736 .6876 .0300 |
|
O4 .90697 .09303 -.0087 .0098 .0098 .0105 .0006 -.0011 .0011 |
|
O5 .09146 .90854 -.0292 .0094 .0094 .0105 .0008 -.0004 .0004 |
|
O6 .18417 .19430 .2874 .0114 .0119 .0063 .0066 .0020 .0011 |
|
O7 .28499 .28554 -.0137 .0081 .0092 .0086 .0020 .0012 .0017 |
|
O8 .26962 .20899 .6249 .0099 .0065 .0147 .0040 -.0019 -.0006 |
|
|
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|
| |
|
Tadzhikite-(Ce) |
| |
Hawthorne F C, Cooper M A, Taylor M C |
|
The Canadian Mineralogist 36 (1998) 817-822 |
|
Refinement of the crystal structure of tadzhikite |
|
Locality: Dara-i-Pioz, Tadzhikistan |
|
_database_code_amcsd 0005547 |
|
19.058 4.729 10.321 90 111.39 90 P2/a |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .1025 .4847 .6480 .020 .019 .028 .013 0 .006 0 |
|
Si2 .3870 .4963 .8365 .020 .019 .027 .012 .001 .006 0 |
|
Ti 0 0 0 .56 .022 .019 .030 .014 .001 .002 -.003 |
|
Fe 0 0 0 .30 .022 .019 .030 .014 .001 .002 -.003 |
|
Al 0 0 0 .07 .022 .019 .030 .014 .001 .002 -.003 |
|
Mn 0 0 0 .04 .022 .019 .030 .014 .001 .002 -.003 |
|
B1 .1724 .5238 .4515 .017 .015 .027 .009 .002 .004 .001 |
|
B2 .2465 .4582 .8650 .015 .017 .022 .008 .001 .005 .004 |
|
Ca1 .2521 .0011 .3402 .021 .022 .029 .011 0 .007 .001 |
|
Ca2 .3443 .9615 .0703 .43 .020 .017 .030 .013 0 .007 -.001 |
|
Y2 .3443 .9615 .0703 .45 .020 .017 .030 .013 0 .007 -.001 |
|
Na2 .3443 .9615 .0703 .12 .020 .017 .030 .013 0 .007 -.001 |
|
Ce1 .0385 .0147 .3593 .18 .011 |
|
Nd1 .0385 .0147 .3593 .09 .011 |
|
La1 .0385 .0147 .3593 .04 .011 |
|
Dy1 .0385 .0147 .3593 .03 .011 |
|
Pr1 .0385 .0147 .3593 .02 .011 |
|
Gd1 .0385 .0147 .3593 .02 .011 |
|
Sm1 .0385 .0147 .3593 .02 .011 |
|
Er1 .0385 .0147 .3593 .01 .011 |
|
Ce2 -.0475 .0809 .6369 .03 .011 |
|
Nd2 -.0475 .0809 .6369 .02 .011 |
|
La2 -.0475 .0809 .6369 .01 .011 |
|
Ce3 .0371 .1225 .3585 .03 .011 |
|
Nd3 .0371 .1225 .3585 .01 .011 |
|
La3 .0371 .1225 .3585 .01 .011 |
|
Ce4 .0474 .0230 .3628 .17 .011 |
|
Nd4 .0474 .0230 .3628 .08 .011 |
|
La4 .0474 .0230 .3628 .04 .011 |
|
Dy4 .0474 .0230 .3628 .03 .011 |
|
Pr4 .0474 .0230 .3628 .02 .011 |
|
Gd4 .0474 .0230 .3628 .02 .011 |
|
Sm4 .0474 .0230 .3628 .02 .011 |
|
Er4 .0474 .0230 .3628 .01 .011 |
|
O1 .4567 .2525 .4341 .20 .026 .030 .032 .016 .005 .009 .002 |
|
OH1 .4567 .2525 .4341 .80 .026 .030 .032 .016 .005 .009 .002 |
|
O2 .3226 .3155 .2430 .027 .024 .034 .020 0 .006 .002 |
|
O3 .0719 .7002 .7329 .35 .030 .029 .036 .020 .010 .005 -.001 |
|
OH3 .0719 .7002 .7329 .65 .030 .029 .036 .020 .010 .005 -.001 |
|
O4 .1329 .6660 .5416 .80 .026 .029 .032 .021 -.001 .013 .002 |
|
OH4 .1329 .6660 .5416 .20 .026 .029 .032 .021 -.001 .013 .002 |
|
O5 .4619 .1964 .1308 .031 .032 .043 .019 .007 .011 .003 |
|
O6 .2537 .7545 .1398 .027 .029 .036 .019 .002 .011 .002 |
|
O7 .1673 .2288 .4473 .35 .026 .022 .037 .017 -.004 .006 0 |
|
OH7 .1673 .2288 .4473 .65 .026 .022 .037 .017 -.004 .006 0 |
|
O8 .1330 .6713 .3096 .65 .030 .036 .035 .014 .002 .004 .002 |
|
OH8 .1330 .6713 .3096 .35 .030 .036 .035 .014 .002 .004 .002 |
|
O9 .3125 .3286 .8392 .029 .025 .037 .028 -.004 .013 -.005 |
|
O10 .0864 .7294 .0431 .027 .022 .038 .020 .002 .007 .003 |
|
O11 .0538 .2578 .1584 .65 .028 .028 .038 .018 -.010 .008 -.001 |
|
OH11 .0538 .2578 .1584 .35 .028 .028 .038 .018 -.010 .008 -.001 |
|
O12 .25 .3315 0 .029 .037 .038 .010 0 .008 0 |
|
O13 .25 .6494 .5 .027 .025 .032 .024 0 .010 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Priceite |
|
Wallwork K S, Pring A, Taylor M R, Hunter B A |
|
The Canadian Mineralogist 40 (2002) 1199-1206 |
|
The structure of priceite, a basic hydrated calcium borate, |
|
by ab initio powder-diffraction methods |
|
_database_code_amcsd 0005789 |
|
11.623 6.976 12.350 90 110.70 90 P2_1/c |
|
atom x y z Uiso |
|
Ca1 .4928 .2403 -.0809 .017 |
|
Ca2 .8085 .2554 .3790 .017 |
|
O1 .1817 .2579 .2235 .013 |
|
OH2 .7956 .5805 .4357 .013 |
|
O3 .7671 .9288 .4186 .013 |
|
O4 .6167 -.2127 -.2116 .013 |
|
OH5 .5208 .1072 .1129 .013 |
|
OH6 .4088 .8312 .2247 .013 |
|
O7 .5527 .9347 .4069 .013 |
|
O8 .7145 .8283 .5805 .013 |
|
O9 .6999 .3331 .0234 .013 |
|
OH10 .7709 .1081 .1825 .013 |
|
OH11 .9088 .2410 .0914 .013 |
|
O12 .8317 .4375 .2145 .013 |
|
Wat13 .0112 .1530 .4003 .013 |
|
B1 .7497 -.2543 -.6451 .015 |
|
B2 .5139 -.2715 -.1731 .015 |
|
B3 .6835 -.0350 -.5180 .015 |
|
B4 .8029 .2799 .1280 .015 |
|
B5 .7882 -.1241 -.3089 .015 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kingite |
|
Wallwork K S, Pring A, Taylor M R, Hunter B A |
|
The Canadian Mineralogist 42 (2004) 135-141 |
|
The network of hydrogen bonding in kingite, as revealed by a neutron-diffraction |
|
investigation of its deuterated analogue, Al3(PO4)2F3.7D2O |
|
_database_code_amcsd 0005931 |
|
9.318 10.092 7.108 97.61 100.56 95.97 P-1 |
|
atom x y z Biso |
|
Al1 .6813 .8497 .6135 .8 |
|
Al2 .4498 .7107 .1777 .8 |
|
Al3 .2307 .6272 -.2785 .8 |
|
P1 .3367 .8649 .5218 1.6 |
|
P2 .5720 .6002 -.1945 1.6 |
|
F1 .6004 .7385 .3876 .8 |
|
F2 .2966 .6986 -.0236 .8 |
|
F3 .0434 .6331 -.2605 .8 |
|
O1 .4948 .9008 .6371 .8 |
|
O2 .7203 .9998 .4918 .8 |
|
O3 .6801 .7022 .7500 .8 |
|
O4 .7425 .9649 .8612 .8 |
|
O5 .8808 .8268 .6131 .8 |
|
O6 .3193 .7892 .3169 .8 |
|
O7 .5684 .6373 .0189 .8 |
|
O8 .3736 .5365 .2238 .8 |
|
O9 .5074 .8805 .1059 .8 |
|
O10 .2416 .7981 -.3580 .8 |
|
O11 .4183 .5960 -.3188 .8 |
|
O12 .1737 .5580 -.5497 .8 |
|
O13 .1911 .4469 -.2338 .8 |
|
O14 .9008 .9434 .2111 .8 |
|
O15 .0171 .7065 .1338 .8 |
|
D4a .7492 .0642 .8614 4.0 |
|
D4b .8154 .9584 .9779 4.0 |
|
D5a .9645 .9048 .6507 4.0 |
|
D5b .9377 .7537 .6618 4.0 |
|
D9a .5117 .9708 .1898 4.0 |
|
D9b .5860 .8894 .0280 4.0 |
|
D12a .0945 .4828 -.6119 4.0 |
|
D12b .2429 .5366 -.6379 4.0 |
|
D13a .0981 .4064 -.2047 4.0 |
|
D13b .2684 .4029 -.1600 4.0 |
|
D14a .8377 .9461 .3123 4.0 |
|
D14b .9480 .8598 .1994 4.0 |
|
D15a .1244 .7198 .2011 4.0 |
|
D15b .0340 .6921 -.0030 4.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Hinsdalite |
|
Kolitsch U, Tiekink E R T, Slade P G, Taylor M R, Pring A |
| |
European Journal of Mineralogy 11 (1999) 513-520 |
|
Hinsdalite and plumbogummite, their atomic arrangements |
|
and disordered lead sites |
|
_database_code_amcsd 0006789 |
|
7.029 7.029 16.789 90 90 120 R-3m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb .0312 .0312 0 1/6 .0276 .0275 .0275 .0272 .013 -.0005 .0005 |
|
Al .5 0 .5 .0141 .0127 .0132 .0165 .0066 .0002 .0003 |
|
P 0 0 .30764 .69 .0119 .0110 .0110 .0137 .0055 0 0 |
|
S 0 0 .30764 .31 .0119 .0110 .0110 .0137 .0055 0 0 |
|
O1 0 0 .6032 .0169 |
|
O2 .2163 -.2163 -.0578 .0135 |
|
OH3 .1266 -.1266 .1363 .0162 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Plumbogummite |
|
Kolitsch U, Tiekink E R T, Slade P G, Taylor M R, Pring A |
| |
European Journal of Mineralogy 11 (1999) 513-520 |
|
Hinsdalite and plumbogummite, their atomic arrangements |
|
and disordered lead sites |
|
_database_code_amcsd 0006790 |
|
7.039 7.039 16.761 90 90 120 R-3m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb .0409 .0409 0 1/6 .0253 .0311 .0311 .0201 .0204 -.0018 .0018 |
|
Al .5 0 .5 .0073 .0050 .0054 .0117 .0027 .0002 .0003 |
|
P 0 0 .31002 .95 .0118 .0103 .0103 .0149 .0051 0 0 |
|
As 0 0 .31002 .05 .0118 .0103 .0103 .0149 .0051 0 0 |
|
O1 0 0 .5983 .0170 |
|
O2 .2142 -.2142 -.0574 .0164 |
|
OH3 .1260 -.1260 .13753 .0130 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Thorite |
|
Taylor M, Ewing R C |
 |
Acta Crystallographica B34 (1978) 1074-1079 |
|
The crystal structure of the ThSiO4 polymorphs: huttonite and thorite |
|
Locality: synthetic |
|
_database_code_amcsd 0009633 |
|
7.1328 7.1328 6.3188 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Th 0 .75 .125 .30 .0016 .0016 .0015 0 0 0 |
|
Si 0 .75 .625 .55 |
|
O 0 .0732 .2104 .59 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Huttonite |
|
Taylor M, Ewing R C |
|
Acta Crystallographica B34 (1978) 1074-1079 |
|
The crystal structure of the ThSiO4 polymorphs: huttonite and thorite |
|
Locality: synthetic |
|
_database_code_amcsd 0009634 |
|
6.784 6.974 6.500 90 104.92 90 P2_1/n |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Th .2828 .1550 .0988 .37 .0029 .0016 .0018 -.0001 .0006 .0003 |
|
Si .3020 .1616 .6117 .46 |
|
O1 .3900 .3388 .4967 .55 |
|
O2 .4803 .1060 .8234 .49 |
|
O3 .1216 .2122 .7245 .55 |
|
O4 .2451 .4976 .0626 .85 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chekhovichite |
|
Rossell H J, Leblanc M, Ferey G, Bevan D J M, Simpson D J, Taylor M R |
| |
Australian Journal of Chemistry 45 (1992) 1415-1425 |
|
On the crystal structure of Bi2Te4O11 |
|
Locality: synthetic |
|
_database_code_amcsd 0012058 |
|
6.9909 7.9593 18.8963 90 95.176 90 P2_1/n |
|
atom x y z Biso |
|
Bi1 .5640 .1180 .4216 .87 |
|
Bi2 .5642 .1100 .9142 .90 |
|
Te1 .2768 .1605 .2460 .63 |
|
Te2 .9141 .1194 .5743 .62 |
|
Te3 .2427 .0904 .7548 .95 |
|
Te4 .8932 .1392 .0718 .67 |
|
O1 .941 .170 .4777 .8 |
|
O2 .921 .172 .9707 1.0 |
|
O3 .270 .159 .5845 1.2 |
|
O4 .275 .145 .3448 1.5 |
|
O5 .562 .025 .7635 1.9 |
|
O6 .954 .153 .7507 2.0 |
|
O7 .644 .071 .5413 1.2 |
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O8 .348 .169 .1076 1.5 |
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O9 .671 .020 .0365 .9 |
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O10 .802 .104 .1908 2.7 |
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O11 .310 .223 .8349 2.2 |
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Carminite |
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Kharisun, Taylor M R, Bevan D J M, Pring A |
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Mineralogical Magazine 60 (1996) 805-811 |
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The crystal structure of carminite: |
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refinement and bond valence calculations |
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Locality: Broken Hill, NSW, Australia |
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_database_code_amcsd 0014520 |
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16.591 7.580 12.285 90 90 90 Cccm |
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atom x y z Uiso |
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Pb1 0 0 .25 .0145 |
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Pb2 .25 .75 0 .0115 |
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Fe .37751 .1300 .13516 .0088 |
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As1 .04286 .7384 0 .0070 |
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As2 .21189 0 .25 .0054 |
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O1 .0172 .2469 .1114 .009 |
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O2 .0923 .5401 0 .011 |
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O3 .1121 -.1041 0 .013 |
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O4 .1512 .1758 .2415 .013 |
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O5 .2723 -.0034 .1390 .0087 |
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OH6 .1690 .2387 0 .006 |
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OH7 .4222 0 .25 .011 |
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Kintoreite |
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Kharisun, Taylor M R, Bevan D J M, Pring A |
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Mineralogical Magazine 61 (1997) 123-129 |
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The crystal structure of kintoreite, PbFe3(PO4)2(OH,H2O)6 |
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Note: occupancy of P and As are switched from the reported values |
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Locality: Kintore opencut, Broken Hill, New South Wales, Australia |
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_database_code_amcsd 0014525 |
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7.3310 7.3310 16.885 90 90 120 R-3m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb -.0180 .0380 .0005 .0833 .03 .06 .03 .0138 .030 .00 -.00 |
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Fe .5 0 .5 .0118 .0120 .0076 .0144 .0038 .0001 .0002 |
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P 0 0 .3146 .73 .008 .0090 .0090 .007 .0045 .0 .0 |
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As 0 0 .3146 .16 .008 .0090 .0090 .007 .0045 .0 .0 |
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S 0 0 .3146 .11 .008 .0090 .0090 .007 .0045 .0 .0 |
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O1 0 0 .5946 .019 .020 .020 .018 .01 .0 .0 |
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O2 .2181 -.2181 -.0528 .019 .026 .026 .014 .019 .000 .000 |
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OH3 .1283 -.1283 .1331 .010 .006 .006 .013 -.000 .001 -.001 |
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Mawbyite |
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Kharisun, Taylor M R, Bevan D J M, Rae A D, Pring A |
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Mineralogical Magazine 61 (1997) 685-691 |
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The crystal structure of mawbyite, PbFe2(AsO4)2(OH)2 |
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Locality: Broken Hill, New South Wales, Australia, type specimen |
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_database_code_amcsd 0014531 |
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9.066 6.286 7.564 90 114.857 90 C2/m |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb 0 0 0 .025 .024 .022 .028 0 -.003 0 |
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Fe .25 .25 .5 .013 .012 .008 .017 .001 -.002 -.013 |
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As .9176 .5 .2131 .016 .011 .016 .021 0 .001 0 |
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O1 .3421 .5 .4101 .014 .003 .023 .015 0 -.004 0 |
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O2 .3103 0 .3553 .018 .005 .021 .028 0 .000 0 |
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O3 .0370 .2826 .2701 .018 .016 .014 .024 .004 -.001 -.008 |
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O4 .2197 .5 .0127 .028 .024 .037 .023 0 -.004 0 |
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H .2973 .5 .2646 |
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Duftite |
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Kharisun, Taylor M R, Bevan D J M, Pring A |
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Mineralogical Magazine 62 (1998) 121-130 |
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The crystal chemistry of duftite, PbCuAsO4(OH) and the beta-duftite problem |
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Note: sample is synthetic |
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_database_code_amcsd 0014532 |
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7.768 9.211 5.999 90 90 90 P2_12_12_1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .3764 .1668 .4793 .0102 .0091 .0142 .0018 -.0002 .0002 |
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Cu .2556 .4963 .7537 .014 .0071 .002 -.0006 -.001 -.0032 |
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As .3686 -.1934 .5076 .0078 .0047 .007 -.0004 .0020 -.0003 |
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O2 .142 .285 .765 .017 |
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O3 .126 .305 .241 .012 |
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O4 .541 -.085 .494 .012 |
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O5 .197 -.085 .538 .020 |
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OH1 .385 .438 .497 .008 |
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Springcreekite |
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Kolitsch U, Taylor M R, Fallon G D, Pring A |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1999 (1999) 529-544 |
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Springcreekite, BaV(3+)3(PO4)2(OH,H2O)6, a new member of the crandallite group, |
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from the Spring Creek mine, South Australia: the first natural V(3+)-member of |
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the alunite family and its crystal structure |
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Locality: Spring Creek mine, South Australia |
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_database_code_amcsd 0014903 |
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7.2430 7.2430 17.38539 90 90 120 R-3m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba 0 0 0 .0113 .0113 .0060 0 0 .0057 |
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V .5 0 .5 .57 .0125 .0078 .0088 -.00084 -.00042 .0062 |
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Fe .5 0 .5 .43 .0125 .0078 .0088 -.00084 -.00042 .0062 |
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P 0 0 .30500 .0067 .0067 .0077 0 0 .0033 |
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O1 0 0 .6056 .0128 .0128 .0079 0 0 .0064 |
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O2 .21732 .78268 .94279 .0112 .0112 .0090 -.0002 .0002 .0073 |
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OH3 .12715 .87285 .13528 .69 .0077 .0077 .0125 .0005 -.0005 .0017 |
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Wat3 .12715 .87285 .13528 .30 .0077 .0077 .0125 .0005 -.0005 .0017 |
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F3 .12715 .87285 .13528 .01 .0077 .0077 .0125 .0005 -.0005 .0017 |
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