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Ashcroftine-(Y) |
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Moore P B, Sen Gupta P K, Schlemper E O, Merlino S |
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American Mineralogist 72 (1987) 1176-1189 |
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Ashcroftine, ca. K10Na10(Y,Ca)24(OH)4(CO3)16(Si56O140).16H2O, a |
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structure with enormous polyanions |
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Sample: investigated by Moore, Sen Gupta, Schlemper |
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_database_code_amcsd 0001129 |
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23.994 23.994 17.512 90 90 90 I4/mmm |
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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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Si1 .2414 .1510 .4128 .0229 .0096 .0080 .0026 -.0009 -.0031 |
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Si2 .2697 .0635 .2945 .0377 .0084 .0101 -.0028 .0060 -.0019 |
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Si3 .2188 .0630 .1339 .0320 .0097 .0133 -.0013 .0001 .0005 |
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O1 .2371 .0935 .3644 .0467 .0207 .0100 -.0010 .0124 -.0132 |
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O2 .2235 .0619 .2264 .0408 .0275 .0102 -.0061 .0019 -.0017 |
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O3 .3018 .1780 .4034 .0172 .0199 .0246 .0079 .0002 -.0074 |
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O4 .2682 .0970 .0958 .0266 .0184 .0202 .0012 -.0014 .0049 |
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O5 .3247 .0958 .2695 .0256 .0190 .0173 -.0050 .0084 -.0024 |
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O6 .1595 .0875 .1160 .0212 .0519 .0882 .0070 -.0076 .0296 |
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O7 .1912 .1912 .3848 .0192 .0192 .0021 .0135 -.0062 -.0062 |
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O8 .2297 .1322 .5 .0485 .0123 .0056 -.0780 0 0 |
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O9 .2807 0 .3205 .0490 .0086 .0201 0 .0039 0 |
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O10 .2200 0 .1033 .0884 .0049 .0154 0 -.0021 0 |
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C1 .4002 0 .1582 .0246 .0660 .0428 0 -.0040 0 |
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O11 .4261 .0469 .1713 .0446 .0435 .0627 .0004 .0024 .0003 |
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O12 .3529 0 .1315 .0288 .1579 .0423 0 -.0135 0 |
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C2 .3709 .0923 .5 .0499 .0597 .0219 .0217 0 0 |
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O13 .3596 .0693 .4353 .0501 .0282 .0148 .0083 -.0053 -.0036 |
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O14 .3932 .1411 .5 .0356 .0229 .0245 -.0101 0 0 |
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OH1 .2473 .2473 .5 .0083 .0083 .0005 .0018 0 0 |
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OW1 .1264 .1264 .2782 .0904 .0904 .0328 .0697 -.0417 -.0417 |
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OW2 .5 0 0 .0345 .0380 .0178 0 0 0 |
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Y1 .3556 .1152 .1468 .0167 .0277 .0113 .0052 .0000 .0035 |
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Y2 .2679 .1618 0 .0181 .0149 .0114 .0003 0 0 |
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K1 .2704 0 .5 .0493 .0854 .0428 0 0 0 |
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K2 .3057 0 0 .0662 .0669 .0411 0 0 0 |
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Na1 .5 0 .25 .0258 .0258 .0679 0 0 0 |
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SiT1D .1336 .1336 .0622 .38 .0037 .0037 .0013 .0002 .0146 .0146 |
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SiT2D .0986 .0986 .0905 .39 .0134 .0134 .0071 -.0074 -.0032 -.0032 |
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K1D .2158 .2158 .2057 .30 .1510 .1510 .0963 -.0665 -.0014 -.0014 |
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Na1D .4181 0 .3924 .45 .0295 .0236 .0558 0 .0069 0 |
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Na2D .3900 0 .3585 .28 .0496 .0001 .0618 0 .0201 0 |
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Na3D 0 0 0 .42 -.0313 -.0313 .7257 0 0 0 |
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OH1D .1859 .1859 .0772 .49 .0286 .0286 .0663 -.0049 .0307 .0307 |
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OH2D .0532 .0532 .1270 .30 .0344 .0344 .0353 -.0506 .0054 .0054 |
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OH3D .1441 .1086 0 .13 .0001 .0167 .0001 -.0047 0 0 |
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O4D .0983 .0983 0 .54 .0496 .0496 .0001 -.0280 0 0 |
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OH5D .1036 0 0 .36 .0429 .0022 .1354 0 0 0 |
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OH6D .1733 .1733 0 .50 .0222 .0222 .1546 .0048 0 0 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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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 |
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Sample: investigated by Merlino |
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_database_code_amcsd 0001130 |
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24.039 24.039 17.538 90 90 90 I4/mmm |
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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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Si1 .2417 .1513 .4127 .0175 .0134 .0109 .0036 .0004 -.0016 |
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Si2 .2696 .0637 .2940 .0284 .0099 .0152 -.0045 .0066 -.0020 |
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Si3 .2186 .0631 .1338 .0230 .0119 .0223 -.0003 -.0041 .0007 |
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O1 .2368 .0943 .3634 .0231 .0163 .0223 -.0041 .0060 -.0035 |
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O2 .2247 .0622 .2256 .1313 .0362 .0245 .0228 -.0032 .0018 -.0058 |
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O3 .3016 .1784 .4025 .1105 .0179 .0211 .0258 .0017 .0015 -.0034 |
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O4 .2684 .0961 .0950 .0288 .0217 .0253 .0009 .0014 .0050 |
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O5 .3254 .0952 .2700 .0213 .0194 .0257 -.0025 .0077 -.0035 |
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O6 .1591 .0885 .1153 .0249 .0491 .1210 -.0054 -.0083 .0331 |
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O7 .1905 .1905 .3839 .0135 .0135 .0212 .0053 -.0029 -.0029 |
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O8 .2293 .1320 .5 .0312 .0352 .0155 .0153 -.0048 0 0 |
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O9 .2811 0 .3215 .077 .0439 .0154 .0232 0 .0055 0 |
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O10 .2189 0 .1014 .0883 .0202 .0235 0 -.0120 0 |
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C1 .4027 0 .1574 .0329 .0521 .0262 0 -.0023 0 |
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O11 .4271 .0468 .1698 .0414 .0293 .0630 -.0004 .0011 .0005 |
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O12 .3518 0 .1320 .0235 .1202 .0590 0 -.0054 0 |
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C2 .3709 .0919 .5 .0273 .0233 .0273 .0034 0 0 |
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O13 .3590 .0686 .4361 .0468 .0245 .0180 .0035 .0029 -.0004 |
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O14 .3944 .1398 .5 .0303 .0184 .0236 -.0044 0 0 |
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OH1 .2475 .2475 .5 .0147 .0147 .0267 .0075 0 0 |
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OW1 .1285 .1285 .2784 .0386 .0386 .0157 .0263 -.0228 -.0228 |
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OW2 .5 0 0 .0304 .0610 .0189 0 0 0 |
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Y1 .3559 .1145 .1465 .89 .0129 .0194 .0125 .0031 -.0009 .0029 |
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Ca1 .3559 .1145 .1465 .11 .0129 .0194 .0125 .0031 -.0009 .0029 |
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Y2 .2677 .1616 0 .79 .0151 .0127 .0110 .0005 0 0 |
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Ca2 .2677 .1616 0 .21 .0151 .0127 .0110 .0005 0 0 |
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K1 .2696 0 .5 .0573 .0364 .0490 0 0 0 |
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K2 .3055 0 0 .0505 .0605 .0376 0 0 0 |
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Na1 .5 0 .25 .0206 .0206 .0593 0 0 0 |
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SiT1D .1344 .1344 .0675 .20 .0223 |
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BT1D .1344 .1344 .0675 .52 .0223 |
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SiT2D .0986 .0986 .0901 .28 .0258 |
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K1D .2146 .2146 .2089 .25 .0930 .0930 .0897 -.0279 -.0116 -.0116 |
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Na1D .4210 0 .3946 .5 .0404 .0527 .0905 0 .0191 0 |
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Na2D .3902 0 .3611 .5 .0571 .0148 .1366 0 -.0629 0 |
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Na3D 0 0 .0322 .4 .0266 |
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OH1D .1835 .1835 .0746 .61 |
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OH2D .0545 .0545 .1238 .28 |
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OH3D .1426 .1124 0 .31 .079 |
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O4D .0948 .0948 0 .63 .0623 |
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OH5D .1099 0 0 .66 |
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OH6D .1776 .1776 0 .49 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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