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Nordite-(La) |
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Bakakin V V, Belov N V, Borisov S V, Solovyeva L P |
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American Mineralogist 55 (1970) 1167-1181 |
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The crystal structure of nordite and its relationship to melilite and |
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datolite-gadolinite |
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_database_code_amcsd 0000207 |
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14.27 5.16 19.45 90 90 90 Pcca |
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atom x y z Biso |
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Na1 0 0 0 2.05 |
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Na2 .0696 .0125 .1693 2.10 |
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Sr .25 0 .0217 .06 |
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La .25 0 .3194 .39 |
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Zn .25 .5 .1687 .91 |
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Si1 .0980 .4542 .0623 .61 |
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Si2 .1019 .5433 .2747 .46 |
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Si3 .1116 .5516 -.0819 .31 |
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O1 .9955 .3389 .0811 .84 |
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O2 .1701 .2995 .1101 .70 |
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O3 .1172 .3537 -.0131 1.49 |
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O4 .1019 .7640 .0672 1.64 |
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O5 0 .6366 .25 1.28 |
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O6 .1783 .7090 .2321 .83 |
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O7 .1221 .6503 .3532 1.00 |
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O8 .1178 .2392 .2714 1.26 |
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O9 .1857 .2226 .4173 1.11 |
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Wairakite |
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Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
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European Journal of Mineralogy 15 (2003) 475-484 |
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High-temperature crystal structure of wairakite |
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Sample: Wai-20, T = 20 deg C |
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_database_code_amcsd 0006990 |
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13.666 13.623 13.531 90 90.50 90 I2/a |
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atom x y z occ Uiso |
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CaM2 .01193 .24673 .11485 .959 .0255 |
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NaM2 .01193 .24673 .11485 .041 .0255 |
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SiT11A .11226 .15742 .41763 .0074 |
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SiT11B .87163 .33854 .40589 .0093 |
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SiT12A .42243 .13119 .15962 .0086 |
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SiT12B .59705 .37346 .16780 .0089 |
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AlT2A .17585 .41138 .13758 .0087 |
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AlT2B .84746 .08517 .11737 .0076 |
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O11A .1096 .3467 .2278 .0152 |
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O11B .9093 .1461 .2135 .0166 |
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O12A .3829 .1374 .4660 .0167 |
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O12B .5983 .3498 .4796 .0131 |
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O21A .2014 .1169 .3564 .0201 |
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O21B .7760 .4009 .3800 .0174 |
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O22A .1281 .4620 .3866 .0178 |
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O22B .8353 .0353 .3540 .0169 |
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O31A .3995 .2236 .0893 .0209 |
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O31B .6446 .2788 .1150 .0211 |
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O32A .4874 .3901 .1279 .0195 |
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O32B .5405 .1214 .1638 .0229 |
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WatA .1352 .1282 .1361 .95 .077 |
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WatB .8872 .3726 .1156 .87 .072 |
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Wairakite |
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Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
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European Journal of Mineralogy 15 (2003) 475-484 |
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High-temperature crystal structure of wairakite |
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Sample: Wai-170, T = 170 deg C |
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_database_code_amcsd 0006991 |
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13.712 13.712 13.681 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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atom x y z occ Uiso |
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NaM1 .1218 0 1/4 .03 .051 |
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CaM2 0 1/4 1/8 .928 .0355 |
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SiT1 .12073 .16198 .41366 .0125 |
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AlT2 .16264 .41264 1/8 .0123 |
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O1 .10301 .35191 .22066 .0231 |
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O2 .21462 .10635 .37673 .0303 |
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O3 .37198 .22138 .10178 .0345 |
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Wat .1231 .1269 1/8 .0943 |
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Wairakite |
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Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
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European Journal of Mineralogy 15 (2003) 475-484 |
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High-temperature crystal structure of wairakite |
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Sample: Wai-210, T = 210 deg C |
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_database_code_amcsd 0006992 |
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13.713 13.713 13.687 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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atom x y z occ Uiso |
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NaM1 .1263 0 1/4 .04 .060 |
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CaM2 0 1/4 1/8 .922 .0378 |
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SiT1 .12073 .16202 .41367 .0130 |
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AlT2 .16263 .41263 1/8 .0128 |
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O1 .10304 .35175 .22073 .0240 |
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O2 .21462 .10642 .37686 .0315 |
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O3 .37197 .22126 .10174 .0360 |
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Wat .1231 .1269 1/8 .100 |
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Wairakite |
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Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
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European Journal of Mineralogy 15 (2003) 475-484 |
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High-temperature crystal structure of wairakite |
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Sample: Wai-400, T = 400 deg C |
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_database_code_amcsd 0006993 |
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13.662 13.662 13.555 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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atom x y z occ Uiso |
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CaM21 .0193 .2307 1/8 .238 .0595 |
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CaM22 .0320 .2180 1/8 .235 .0452 |
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SiT1 .12024 .16414 .41459 .0186 |
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AlT2 .16080 .41080 1/8 .0182 |
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O1 .1034 .3450 .2207 .0347 |
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O2 .2179 .1118 .3829 .0413 |
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O3 .3750 .2183 .0962 .0455 |
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Wat .1454 .1046 1/8 .31 .184 |
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Wairakite |
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Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
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European Journal of Mineralogy 15 (2003) 475-484 |
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High-temperature crystal structure of wairakite |
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Sample: Wai-600, T = 600 deg C |
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_database_code_amcsd 0006994 |
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13.645 13.645 13.515 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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atom x y z occ Uiso |
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CaM22 .0280 .2220 1/8 .324 .0716 |
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CaM23 .0087 .2587 1/8 .155 .148 |
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SiT1 .12007 .16420 .41447 .0252 |
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AlT2 .16113 .41113 1/8 .0247 |
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O1 .1044 .3437 .2208 .0472 |
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O2 .2181 .1125 .3834 .0545 |
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O3 .3759 .2179 .0946 .0580 |
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Paranatrolite |
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Seryotkin Y V, Bakakin V V, Belitsky I A |
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European Journal of Mineralogy 16 (2004) 545-550 |
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The crystal structure of paranatrolite |
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_database_code_amcsd 0007077 |
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18.971 19.204 6.5952 90 91.601 90 Fd |
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atom x y z occ Uiso |
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Na1 -.02490 .21593 .4035 .973 .0281 |
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Na10 .03054 .27995 .8792 .977 .0319 |
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K .1297 .3799 .3780 .229 .0334 |
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SiT1 .0000 .00342 .0000 .59 .0093 |
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AlT1 .0000 .00342 .0000 .41 .0093 |
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SiT21 -.08739 .04280 .3711 .60 .0099 |
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AlT21 -.08739 .04280 .3711 .40 .0099 |
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SiT22 .09389 -.04350 .3878 .60 .0087 |
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AlT22 .09389 -.04350 .3878 .40 .0087 |
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AlT23 .04920 .08768 .6238 .51 .0097 |
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SiT23 .04920 .08768 .6238 .49 .0097 |
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AlT24 -.03967 -.08993 .6133 .53 .0097 |
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SiT24 -.03967 -.08993 .6133 .47 .0097 |
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O1 .0236 .07177 .8627 .0192 |
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O10 -.0190 -.06543 .8547 .0189 |
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O2 .08596 .16672 .6247 .0154 |
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O20 -.07726 -.16908 .6194 .0152 |
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O3 .10458 .02504 .5421 .0177 |
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O30 -.09452 -.03133 .5027 .0207 |
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O4 -.02269 .09221 .4686 .0226 |
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O40 .03522 -.09895 .4819 .0197 |
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O5 -.07142 .02389 .1289 .0187 |
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O50 .06725 -.01674 .1582 .0191 |
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Ow6 .0573 .1969 .1332 .98 .0304 |
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H61 .098 .200 .199 .98 .032 |
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H62 .044 .157 .096 .98 .06 |
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Ow60 -.0482 .3184 .608 .359 .048 |
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H601 -.076 .281 .667 .36 .00 |
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H602 -.064 .335 .474 .36 .03 |
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Ow7 .0332 .3168 .5166 .685 .046 |
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H71 .081 .326 .499 .68 .003 |
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H72 .003 .361 .49 .68 .13 |
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Ow70 -.0616 .2033 .7764 .997 .052 |
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H701 -.086 .166 .704 .22 |
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H702 -.061 .197 .922 .032 |
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Natrolite |
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Seryotkin Y V, Bakakin V V, Fursenko B A, Belitsky I A, Joswig W, Radaelli P G |
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European Journal of Mineralogy 17 (2005) 305-313 |
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Structural evolution of natrolite during over-hydration: a high-pressure |
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neutron diffraction study |
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Note: Zeolite |
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Sample: Khibiny massif, Kola Peninsula, Russia; P = .9 GPa |
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_database_code_amcsd 0007098 |
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18.2126 18.5695 6.5741 90 90 90 Fdd2 |
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atom x y z occ Uiso |
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Na -.0254 .2162 .389 .96 .019 |
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Mg -.0254 .2162 .389 .03 .019 |
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Ca -.0254 .2162 .389 .01 .019 |
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Al .0344 .0940 .609 .008 |
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Si1 0 0 0 .007 |
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Si2 -.0985 .0370 .365 .003 |
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O1 .0229 .0687 .866 .007 |
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O2 .0695 .1823 .612 .003 |
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O3 .0984 .0353 .497 .018 |
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O4 -.0476 .0971 .468 .010 |
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O5 -.0687 .0238 .137 .037 |
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Ow6 .0557 .1916 .111 .74 .015 |
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D61 .0520 .1472 .058 .74 .015 |
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D62 .1065 .1901 .178 .74 .015 |
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Ow7' .118 .354 .399 .18 .013 |
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Natrolite |
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Seryotkin Y V, Bakakin V V, Fursenko B A, Belitsky I A, Joswig W, Radaelli P G |
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European Journal of Mineralogy 17 (2005) 305-313 |
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Structural evolution of natrolite during over-hydration: a high-pressure |
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neutron diffraction study |
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Note: Zeolite |
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Sample: Khibiny massif, Kola Peninsula, Russia; P = 1.0 GPa |
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_database_code_amcsd 0007099 |
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18.8971 19.3142 6.4833 90 91.5835 90 Fd |
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atom x y z occ Uiso |
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Na1 -.0209 .2180 .386 .96 .035 |
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Mg1 -.0209 .2180 .386 .03 .035 |
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Ca1 -.0209 .2180 .386 .01 .035 |
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Na10 .0329 .2862 .876 .96 .029 |
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Mg10 .0329 .2862 .876 .03 .029 |
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Ca10 .0329 .2862 .876 .01 .029 |
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Al1 .0472 .0857 .6125 .010 |
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Al10 -.0393 -.0883 .6036 .016 |
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Si1 0 .0047 0 .006 |
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Si2 -.0885 .0432 .3580 .018 |
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Si20 .0942 -.0433 .3761 .005 |
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O1 .0236 .0706 .8678 .012 |
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O10 -.0185 -.0609 .856 .024 |
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O2 .0867 .1676 .603 .014 |
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O20 -.0802 -.1700 .599 .016 |
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O3 .1042 .0203 .5325 .017 |
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O30 -.0960 -.0264 .490 .018 |
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O4 -.0290 .0932 .455 .025 |
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O40 .0361 -.0972 .455 .019 |
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O5 -.0699 .0232 .1252 .015 |
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O50 .0637 -.0188 .1539 .016 |
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Ow6 .0550 .1935 .117 .018 |
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Ow60 -.1036 .3337 .599 .5 .046 |
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Ow7 .0331 .3171 .521 .071 |
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Ow70 -.0606 .1973 .767 .043 |
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D61 .0520 .1526 .051 .064 |
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D62 .0994 .2007 .191 .054 |
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D601 -.055 .328 .630 .40 .09 |
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D602 -.069 .368 .545 .35 .04 |
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D603 -.123 .318 .715 .18 .046 |
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D604 -.141 .350 .484 .12 .046 |
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D71 .014 .368 .469 .60 .071 |
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D72 .092 .315 .493 .50 .071 |
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D73 .055 .357 .411 .44 .071 |
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D74 .064 .309 .387 .40 .071 |
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D701 -.0518 .1550 .828 .079 |
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D702 -.1072 .2111 .809 .070 |
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Osumilite |
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Seryotkin Y V, Sokol E V, Bakakin V V, Likhacheva A Y |
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European Journal of Mineralogy 20 (2008) 191-198 |
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Pyrometamorphic osumilite: occurrence, paragenesis, and crystal structure as compared to cordierite |
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Locality: South Urals, Russia |
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_database_code_amcsd 0007256 |
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10.0999 10.0999 14.3355 90 90 120 P6/mcc |
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atom x y z occ Uiso |
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SiT1 .24852 .35307 .39220 .84 .0105 |
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AlT1 .24852 .35307 .39220 .16 .0105 |
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AlT2 .5 .5 .25 .96 .0129 |
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FeT2 .5 .5 .25 .04 .0129 |
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O1 .1220 .4080 0 .0206 |
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O2 .2165 .2851 .13129 .0254 |
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O3 .13905 .49343 .17921 .0143 |
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MgA 1/3 2/3 .25 .89 .0121 |
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FeA 1/3 2/3 .25 .07 .0121 |
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MnA 1/3 2/3 .25 .02 .0121 |
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TiA 1/3 2/3 .25 .02 .0121 |
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KC 0 0 .25 .829 .0362 |
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NaB 1/3 2/3 .019 .026 .05 |
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Volborthite |
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Kashaev A A, Bakakin V V |
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Doklady Akademii Nauk SSSR 181 (1968) 967-969 |
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Crystal structure of volborthite Cu3(OH)2V2O7*2H2O |
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_database_code_amcsd 0018666 |
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10.60 5.86 7.21 90 95.08 90 C2/m |
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atom x y z Biso |
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Cu1 0 0 0 1.4 |
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Cu2 .25 .25 0 1.4 |
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V .496 0 .256 1.4 |
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O1 0 .5 .5 1.4 |
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O2 .081 .25 .178 1.4 |
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O3 .345 0 .149 1.4 |
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OH .154 0 .848 1.4 |
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Wat .16 0 .45 1.4 |
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|
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Yftisite-(Y) |
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Balko V P, Bakakin V V |
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Zhurnal Strukturnoi Khimii 16 (1975) 837-842 |
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Crystal-structure of natural yttrium and rare-earth fluorotitano-silicate |
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(Y,Ree)4(F,OH)6TiO[SiO4]2 (yftisite) |
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_database_code_amcsd 0015895 |
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14.949 10.626 7.043 90 90 90 Cmcm |
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atom x y z Biso |
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Y1 .1464 .4368 .25 1.2 |
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Y2 .1313 .7933 .25 1.0 |
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Ti 0 0 .5 1.3 |
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Si .1559 .1200 .25 .2 |
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O1 .0954 .1262 .0553 1.0 |
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O2 .2952 .4854 .25 .7 |
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O3 .2201 .2487 .25 .7 |
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O4 .5 .4337 .25 .7 |
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F1 .3582 .1181 .0610 .9 |
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F2 0 .4204 .25 4.2 |
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F3 0 .6987 .25 1.9 |
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|
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Manganoneptunite |
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Borisov S V, Klevtsova R F, Bakakin V V, Belov N V |
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Soviet Physics Crystallography 10 (1966) 684-689 |
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The crystal structure of neptunite |
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Locality: Lovozero, Russia |
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_database_code_amcsd 0018809 |
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16.41 12.55 10.03 90 115.5 90 C2/c |
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atom x y z occ Biso |
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K 0 .569 .250 .30 |
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Na .241 .22 .805 2.26 |
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Li 0 .074 .250 .25 |
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Mn .160 .185 .398 .73 .52 |
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Fe .160 .185 .398 .27 .52 |
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Ti .090 .939 .116 .38 |
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Si1 .026 .278 .091 .70 |
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Si2 .103 .844 .414 .55 |
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Si3 .232 .524 .399 .47 |
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Si4 .147 .411 .559 1.00 |
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O1 .106 .286 .250 .07 |
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O2 .033 .172 .418 3.00 |
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O3 .210 .307 .587 3.00 |
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O4 .123 .043 .253 1.10 |
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O5 .202 .071 .580 -.55 |
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O6 .049 .948 .431 1.29 |
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O7 .113 .818 .277 1.66 |
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O8 .164 .517 .484 .19 |
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O9 .166 .457 .729 .60 |
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O10 .039 .374 .471 .80 |
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O11 .289 .631 .470 1.16 |
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O12 .431 .758 .524 .68 |
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|
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