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CaMg2Al6O12 |
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Miura H, Hamada Y, Suzuki T, Akaogi M, Miyajima N, Fujino K |
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American Mineralogist 85 (2000) 1799-1803 |
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Crystal structure of MaMg2Al6O12, a new Al-rich high pressure form |
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8.7616 8.7616 2.7850 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Ca 0 0 .25 .5 2.9 |
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Mg 2/3 1/3 .25 1.8 |
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Al -.010 .342 .25 1.5 |
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O1 .134 .601 .25 0.0 |
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O2 .306 .197 .25 0.5 |
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MgAl2O4 |
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Kojitani H, Hisatomi R, Akaogi M |
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American Mineralogist 92 (2007) 1112-1118 |
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High-pressure relations and crystal chemistry of calcium ferrite-type solid |
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solutions in the system MgAl2O4-Mg2SiO4 |
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Note: synthesized from MgAl2O4 spinel at 27 GPa and 2200 C |
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Note: data collected at room conditinos |
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9.9498 8.6468 2.7901 90 90 90 Pbnm |
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atom x y z Biso |
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Mg .3503 .7576 .25 .64 |
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Al1 .3854 .4388 .25 .39 |
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Al2 .8964 .4159 .25 .30 |
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O1 .8344 .2005 .25 1.59 |
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O2 .5279 .1201 .25 .84 |
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O3 .2150 .5357 .25 .88 |
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O4 .5709 .4089 .25 1.57 |
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SrSi2O5 |
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Kojitani H, Kido M, Akaogi M |
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Physics and Chemistry of Minerals 32 (2005) 290-294 |
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Rietveld analysis of a new high-pressure strontium silicate SrSi2O5 |
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BaGe2O5 III-type structure |
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5.2389 9.2803 13.4406 90 90 90 Cmca |
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atom x y z Biso |
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Sr 0 .3404 .0827 1.35 |
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Si1 0 .6753 .1821 .81 |
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Si2 0 .0058 .1377 .30 |
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O1 0 .5148 .2480 1.53 |
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O2 0 .8320 .1029 0 |
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O3 .25 .2427 .25 .66 |
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O4 .2517 .0896 .0965 .42 |
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Perovskite-type MgSiO3 |
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Kojitani H, Katsura T, Akaogi M |
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Physics and Chemistry of Minerals 34 (2007) 257-267 |
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Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis |
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Sample: Nonstoichiometric with XAl = 0.05 |
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4.7785 4.9326 6.9059 90 90 90 Pbnm |
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atom x y z occ Biso |
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Mg .9863 .0530 .25 .99 1.00 |
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Al .9863 .0530 .25 .01 1.00 |
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Si 0 .5 0 .96 .36 |
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Al 0 .5 0 .04 .36 |
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O1 .1006 .4662 .25 .995 1.05 |
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O2 .6983 .2958 .0538 .995 .85 |
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Perovskite-type MgSiO3 |
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Kojitani H, Katsura T, Akaogi M |
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Physics and Chemistry of Minerals 34 (2007) 257-267 |
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Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis |
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Sample: Nonstoichiometric with XAl = 0.10 |
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4.7769 4.9336 6.9085 90 90 90 Pbnm |
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atom x y z occ Biso |
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Mg .9886 .0561 .25 .97 .30 |
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Al .9886 .0561 .25 .03 .30 |
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Si 0 .5 0 .93 .15 |
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Al 0 .5 0 .07 .15 |
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O1 .1058 .4628 .25 .993 .82 |
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O2 .6983 .2967 .0533 .993 .65 |
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Perovskite-type MgSiO3 |
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Kojitani H, Katsura T, Akaogi M |
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Physics and Chemistry of Minerals 34 (2007) 257-267 |
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Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis |
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Sample: Stoichiometric with XAl = 0.05 |
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4.7783 4.9327 6.9051 90 90 90 Pbnm |
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atom x y z occ Biso |
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Mg .9848 .0556 .25 .975 .69 |
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Al .9847 .0548 .25 .025 .69 |
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Si 0 .5 0 .975 .76 |
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Al 0 .5 0 .025 .76 |
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O1 .1058 .4640 .25 .9 |
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O2 .6944 .2986 .0529 .9 |
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Perovskite-type MgSiO3 |
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Kojitani H, Katsura T, Akaogi M |
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Physics and Chemistry of Minerals 34 (2007) 257-267 |
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Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis |
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Sample: Stoichiometric with XAl = 0.10 |
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4.7767 4.9342 6.9130 90 90 90 Pbnm |
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atom x y z occ Biso |
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Mg .9727 .0462 .25 .95 .59 |
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Al .9727 .0462 .25 .05 .59 |
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Si 0 .5 0 .95 .34 |
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Al 0 .5 0 .05 .34 |
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O1 .1079 .4481 .25 .9 |
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O2 .6955 .2978 .0570 .9 |
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Hydromagnesite |
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Akao M, Iwai S |
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Acta Crystallographica B33 (1977) 1273-1275 |
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The hydrogen bonding of hydromagnesite |
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10.105 8.954 8.378 90 114.44 90 P2_1/c |
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atom x y z Biso |
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Mg1 .34502 .06865 .35897 |
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Mg11 .34474 .43518 .49177 |
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Mg2 0 0 0 |
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C1 .08223 .26599 .27463 |
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C2 .47277 .33128 .23558 |
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Oh .22455 .97967 .11721 |
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Ow1 .24791 .61189 .30117 |
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Ow2 .23813 .92381 .45921 |
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O1 .00878 .17176 .16220 |
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O11 .01677 .37440 .30587 |
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O2 .22288 .25692 .35464 |
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O3 .43075 .19566 .21587 |
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O4 .49221 .40165 .37848 |
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O44 .49778 .39688 .1140 |
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H1 .230 .896 .116 3.4 |
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H2 .163 .633 .278 3.5 |
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H3 .289 .684 .356 3.3 |
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H4 .145 .911 .385 4.2 |
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H5 .243 .915 .566 4.3 |
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Artinite |
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Akao M, Iwai S |
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Acta Crystallographica B33 (1977) 3951-3953 |
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The hydrogen bonding of artinite |
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Note: anisotropic displacement parameters obtained from ICSD |
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16.560 3.153 6.231 90 99.10 90 C2/m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .31587 0 .15203 .0102 .0090 .0100 0 -.0014 0 |
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C .42330 0 .62026 .5 .0115 .0172 .0092 0 .0021 0 |
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Oh .23884 .5 .17079 .0129 .0102 .0096 0 .0025 0 |
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Ow .39988 .5 .08992 .0099 .0167 .0134 0 .0011 0 |
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O1 .36702 0 .46852 .0223 .0248 .0162 0 -.0049 0 |
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O2 .45155 .35820 .70358 .5 .0167 .0185 .0194 -.0014 -.0023 -.0015 |
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H1 .222 .5 .275 3.5 |
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H2 .443 .5 .174 2.7 |
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H3 .408 .5 .039 3.3 |
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H4 .395 .195 .528 .5 5.7 |
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