|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Priceite |
|
Sun W, Huang Y-X, Li Z, Pan Y, Mi J-X |
| |
The Canadian Mineralogist 49 (2011) 823-834 |
|
Hydrothermal synthesis and single-crystal X-ray structure refinement of |
|
three borates: sibirskite, parasibirskite and priceite |
|
Locality: synthetic |
|
Note: T = 173 K |
|
_database_code_amcsd 0018466 |
|
11.580 6.9844 12.352 90 110.573 90 P2_1/c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca(1) .00800 .75771 .57987 .0077 .0058 .0061 -.0002 .0028 .0006 |
|
Ca(2) .30866 .24418 .37863 .0085 .0064 .0062 .0001 .0030 -.0007 |
|
OW(1) .5087 .3473 .3950 .0129 .0268 .0183 -.0059 .0043 .0026 |
|
B(1) .2490 .7492 .3541 .005 .010 .008 -.0012 .0028 -.0026 |
|
B(2) .0181 .7255 .3284 .008 .006 .0046 .0006 .0001 -.0012 |
|
B(3) .1845 .5344 .4811 .009 .005 .007 -.0013 .0026 -.0021 |
|
B(4) .3032 .2810 .6271 .009 .009 .0025 -.0010 .0010 .0000 |
|
B(5) .2899 .6203 .6904 .0064 |
|
O(1) .3200 .7557 .7756 .0101 .0058 .0058 -.0009 .0053 -.0018 |
|
O(2) .2975 .9158 .4342 .0104 .0067 .0089 -.0003 .0028 -.0032 |
|
O(3) .2667 .5707 .4177 .0082 .0074 .0048 .0004 .0019 .0011 |
|
O(4) .1163 .7835 .2860 .0086 .0093 .0077 .0004 .0035 .0044 |
|
O(5) -.0206 .8926 .3870 .0094 .0093 .0109 -.0007 .0060 .0011 |
|
O(6) -.0907 .6732 .2256 .0076 .0066 .0068 -.0005 .0003 .001 |
|
O(7) .0546 .5652 .4098 .0107 .0049 .0068 -.0013 .0040 .0011 |
|
O(8) .2121 .6706 .5819 .0089 .0061 .0061 .0007 .0027 -.0002 |
|
O(9) .1995 .3349 .5215 .0097 .0051 .0050 -.0005 .0016 .0011 |
|
O(10) .2670 .1177 .6820 .0102 .0060 .0088 .0005 .0023 .0027 |
|
O(11) .4076 .2472 .5891 .0065 .0144 .0094 .0033 .0027 .0004 |
|
O(12) .3312 .4351 .7148 .0129 .0053 .0071 .0007 .0047 .0004 |
|
H(1) .4797 .2262 .6364 .06 |
|
H(2) .3132 .0114 .7063 .035 |
|
H(3) .2568 .9304 .4858 .047 |
|
H(4) -.1021 .8704 .3779 .063 |
|
H(5) -.1029 .5464 .2345 .048 |
|
H(6) .5543 .2638 .44 .05 |
|
H(7) .5328 .466 .3998 .05 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking
Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking
Total number of retrieved datasets: 