Ashcroftine-(Y)
Moore P B, Sen Gupta P K, Schlemper E O, Merlino S
American Mineralogist 72 (1987) 1176-1189
Ashcroftine, ca. K10Na10(Y,Ca)24(OH)4(CO3)16(Si56O140).16H2O, a
structure with enormous polyanions
Sample: investigated by Moore, Sen Gupta, Schlemper
_database_code_amcsd 0001129
23.994 23.994 17.512 90 90 90 I4/mmm
atom      x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1   .2414 .1510 .4128      .0229  .0096  .0080  .0026 -.0009 -.0031
Si2   .2697 .0635 .2945      .0377  .0084  .0101 -.0028  .0060 -.0019
Si3   .2188 .0630 .1339      .0320  .0097  .0133 -.0013  .0001  .0005
O1    .2371 .0935 .3644      .0467  .0207  .0100 -.0010  .0124 -.0132
O2    .2235 .0619 .2264      .0408  .0275  .0102 -.0061  .0019 -.0017
O3    .3018 .1780 .4034      .0172  .0199  .0246  .0079  .0002 -.0074
O4    .2682 .0970 .0958      .0266  .0184  .0202  .0012 -.0014  .0049
O5    .3247 .0958 .2695      .0256  .0190  .0173 -.0050  .0084 -.0024
O6    .1595 .0875 .1160      .0212  .0519  .0882  .0070 -.0076  .0296
O7    .1912 .1912 .3848      .0192  .0192  .0021  .0135 -.0062 -.0062
O8    .2297 .1322    .5      .0485  .0123  .0056 -.0780      0      0
O9    .2807     0 .3205      .0490  .0086  .0201      0  .0039      0
O10   .2200     0 .1033      .0884  .0049  .0154      0 -.0021      0
C1    .4002     0 .1582      .0246  .0660  .0428      0 -.0040      0
O11   .4261 .0469 .1713      .0446  .0435  .0627  .0004  .0024  .0003
O12   .3529     0 .1315      .0288  .1579  .0423      0 -.0135      0
C2    .3709 .0923    .5      .0499  .0597  .0219  .0217      0      0
O13   .3596 .0693 .4353      .0501  .0282  .0148  .0083 -.0053 -.0036
O14   .3932 .1411    .5      .0356  .0229  .0245 -.0101      0      0
OH1   .2473 .2473    .5      .0083  .0083  .0005  .0018      0      0
OW1   .1264 .1264 .2782      .0904  .0904  .0328  .0697 -.0417 -.0417
OW2      .5     0     0      .0345  .0380  .0178      0      0      0
Y1    .3556 .1152 .1468      .0167  .0277  .0113  .0052  .0000  .0035
Y2    .2679 .1618     0      .0181  .0149  .0114  .0003      0      0
K1    .2704     0    .5      .0493  .0854  .0428      0      0      0
K2    .3057     0     0      .0662  .0669  .0411      0      0      0
Na1      .5     0   .25      .0258  .0258  .0679      0      0      0
SiT1D .1336 .1336 .0622 .38  .0037  .0037  .0013  .0002  .0146  .0146
SiT2D .0986 .0986 .0905 .39  .0134  .0134  .0071 -.0074 -.0032 -.0032
K1D   .2158 .2158 .2057 .30  .1510  .1510  .0963 -.0665 -.0014 -.0014
Na1D  .4181     0 .3924 .45  .0295  .0236  .0558      0  .0069      0
Na2D  .3900     0 .3585 .28  .0496  .0001  .0618      0  .0201      0
Na3D      0     0     0 .42 -.0313 -.0313  .7257      0      0      0
OH1D  .1859 .1859 .0772 .49  .0286  .0286  .0663 -.0049  .0307  .0307
OH2D  .0532 .0532 .1270 .30  .0344  .0344  .0353 -.0506  .0054  .0054
OH3D  .1441 .1086     0 .13  .0001  .0167  .0001 -.0047      0      0
O4D   .0983 .0983     0 .54  .0496  .0496  .0001 -.0280      0      0
OH5D  .1036     0     0 .36  .0429  .0022  .1354      0      0      0
OH6D  .1733 .1733     0 .50  .0222  .0222  .1546  .0048      0      0