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Medenbachite |
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Krause W, Bernhardt H J, Gebert W, Graetsch H, Belendorff K, Petitjean K |
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American Mineralogist 81 (1996) 505-512 |
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Medenbachite, Bi2Fe(Cu,Fe)(O,OH)2(OH)2(AsO4)2, a new mineral species: Its |
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description and crystal structure |
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Sample: 8.0.376, single Bi atom model |
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_database_code_amcsd 0001790 |
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4.581 6.178 8.969 94.29 99.93 94.85 P-1 |
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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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Bi .2077 .3114 .3917 .0815 .0287 .0275 .0213 -.0152 .0023 |
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Fe1 0 0 0 .0197 .0205 .0297 .0009 .0019 .0095 |
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Cu2 0 .5 0 .88 .0202 .0179 .0262 .0008 .0012 .0102 |
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Fe2 0 .5 0 .12 .0202 .0179 .0262 .0008 .0012 .0102 |
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As .5411 .7998 .2178 .0205 .0209 .0254 .0006 .0006 .0096 |
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O1 .314 .565 .198 .0217 .020 .031 -.004 .002 .012 |
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O2 .145 .742 .899 .009 .028 .034 -.005 -.003 .013 |
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O3 .338 .012 .182 .025 .020 .037 .002 -.008 .004 |
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O4 .245 .224 .916 .019 .021 .031 .002 .010 .004 |
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O5 .277 .617 .541 .018 .032 .045 -.001 -.002 -.008 |
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O6 .246 .139 .611 .033 .039 .025 .001 -.006 .009 |
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Medenbachite |
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Krause W, Bernhardt H J, Gebert W, Graetsch H, Belendorff K, Petitjean K |
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American Mineralogist 81 (1996) 505-512 |
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Medenbachite, Bi2Fe(Cu,Fe)(O,OH)2(OH)2(AsO4)2, a new mineral species: Its |
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description and crystal structure |
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Sample: 8.0.376, split Bi atom model |
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_database_code_amcsd 0001791 |
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4.581 6.178 8.969 94.29 99.93 94.85 P-1 |
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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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Bi1 .1589 .2996 .3953 .5 .0221 .0249 .0257 .0028 -.0060 .0044 |
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Bi2 .2541 .3223 .3883 .5 .0190 .0208 .0274 .0006 -.0054 .0063 |
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Fe1 0 0 0 .0197 .0205 .0297 .0009 .0019 .0095 |
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Cu2 0 .5 0 .88 .0202 .0179 .0262 .0008 .0012 .0102 |
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Fe2 0 .5 0 .12 .0202 .0179 .0262 .0008 .0012 .0102 |
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As .5411 .7998 .2178 .0205 .0209 .0254 .0006 .0006 .0096 |
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O1 .314 .565 .198 .0217 .020 .031 -.004 .002 .012 |
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O2 .145 .742 .899 .009 .028 .034 -.005 -.003 .013 |
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O3 .338 .012 .182 .025 .020 .037 .002 -.008 .004 |
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O4 .245 .224 .916 .019 .021 .031 .002 .010 .004 |
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O5 .277 .617 .541 .018 .032 .045 -.001 -.002 -.008 |
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O6 .246 .139 .611 .033 .039 .025 .001 -.006 .009 |
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Boralsilite |
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Grew E S, Graetsch H A, Poter B, Yates M G, Buick I, Bernhardt H-J, Schreyer W, |
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Werding G, Carson C J, Clarke G L |
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American Mineralogist 93 (2008) 283-299 |
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Boralsilite, Al16B6Si2O37, and "boron-mullite:" compositional variations and |
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associated phases in experiment and nature |
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Locality: synthetic |
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Sample: run W2 |
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_database_code_amcsd 0004524 |
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14.797 5.5800 15.095 90 91.750 90 C2/m |
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atom x y z occ Uiso |
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Al1 .868 0 .343 .030 |
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Al2 .814 0 .160 .024 |
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Al3 .574 0 .074 .021 |
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Al4 .676 0 .339 .012 |
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Al5 .004 .255 .246 .019 |
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Al6 .75 .25 0 .017 |
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Al7 .75 .25 .5 .010 |
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Si .424 0 .419 .86 .007 |
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B .424 0 .419 .14 .007 |
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B1 .096 0 .098 .007 |
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B2 .379 0 .118 .88 .007 |
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Si2 .379 0 .118 .12 .007 |
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B3 .138 0 .360 .007 |
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O1 .764 0 .269 .010 |
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O2 .798 0 .440 .010 |
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O3 .919 0 .218 .010 |
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O4 .936 .739 .357 .010 |
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O5 0 .5 .5 .010 |
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O6 .325 0 .457 .010 |
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O7 .322 .214 .106 .010 |
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O8 .702 0 .074 .010 |
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O9 .068 .214 .134 .010 |
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O10 .452 0 .048 .010 |
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O11 .166 .214 .397 .010 |
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O12 .578 0 .280 .010 |
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O13 .421 0 .204 .010 |
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O14 .069 0 .296 .010 |
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O15 .167 0 .041 .010 |
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NaBSiO4 |
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Graetsch H A, Schreyer W |
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The Canadian Mineralogist 43 (2005) 759-767 |
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Rietveld refinement of synthetic monoclinic NaBSiO4 |
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_database_code_amcsd 0006017 |
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7.9845 7.6969 13.9432 90 90.081 90 P2_1/n |
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atom x y z |
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Na1 .245 .010 .250 |
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Na2 .734 .470 .0802 |
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Na3 .775 .032 .0662 |
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B1 -.0774 .1677 .2383 |
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B2 .1017 .6707 .0807 |
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B3 .5655 .8287 -.0899 |
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Si1 .9212 .7885 .2376 |
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Si2 .1074 .2923 .0796 |
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Si3 .4320 .7927 .0921 |
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O1 .0652 .766 .3187 |
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O2 .0573 .265 .1911 |
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O3 .2378 .773 .1241 |
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O4 .7400 .747 .2844 |
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O5 -.0513 .249 .0108 |
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O6 .452 .744 -.0206 |
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O7 .9579 .664 .1466 |
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O8 .2633 .169 .0509 |
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O9 .550 .669 .1572 |
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O10 .924 .9885 .2015 |
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O11 .163 .4930 .0639 |
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O12 .4899 .9922 .1093 |
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Moganite |
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Miehe G, Graetsch H |
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European Journal of Mineralogy 4 (1992) 693-706 |
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Crystal structure of moganite: a new structure type of silica |
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_database_code_amcsd 0006460 |
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8.758 4.876 10.715 90 90.08 90 I2/a |
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atom x y z Biso |
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Si1 1/4 -.0092 0 3.2 |
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Si2 .0115 .2533 .1678 .5 |
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O1 -.0314 .0680 .2860 1.9 |
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O2 .1711 .1770 .1050 5.0 |
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O3 -.1343 .2148 .0739 .4 |
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Tridymite |
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Graetsch H, Topalovic-Dierdorf I |
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European Journal of Mineralogy 8 (1996) 103-113 |
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29Si MAS NMR spectrum and superstructure of modulated tridymite L3-To(MX-1) |
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Sample: superstructure |
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_database_code_amcsd 0006615 |
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15.021 8.6004 16.4338 90. 91.512 90. C1 |
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atom x y z Uiso |
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Si1(1) .1924 .1187 .1641 .0238 |
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Si1(2) .5320 .1363 .1832 .0304 |
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Si1(3) .8524 .1411 .1504 .0202 |
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Si1(4) .1847 .7907 .0857 .0303 |
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Si1(5) .0286 .3092 .1122 .0331 |
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Si1(6) .3619 .2885 .1138 .0288 |
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Si2(1) .1940 .1694 .3521 .0212 |
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Si2(2) .2015 .8512 .4348 .0211 |
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Si2(3) .5331 .1831 .3709 .0172 |
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Si2(4) .0214 .3365 .4082 .0291 |
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Si2(5) .8522 .1912 .3386 .0204 |
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Si2(6) .3577 .3576 .4061 .0275 |
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Si3(1) .2022 .8006 .6219 .0269 |
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Si3(2) .0220 .2880 .5947 .0186 |
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Si3(3) .3591 .3075 .5935 .0246 |
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Si3(4) .1938 .1442 .6677 .0300 |
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Si3(5) .5236 .1254 .6499 .0294 |
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Si3(6) .8675 .1241 .6813 .0195 |
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Si4(1) .1919 .1956 .8540 .0325 |
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Si4(2) .1871 .8421 .8980 .0268 |
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Si4(3) .5205 .1762 .8381 .0270 |
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Si4(4) .0296 .3634 .9242 .0298 |
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Si4(5) .8679 .1759 .8688 .0289 |
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Si4(6) .3630 .3388 .9267 .0229 |
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O1(1) .2623 .2456 .1314 .0341 |
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O1(2) .5953 .2342 .1262 .0366 |
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O1(3) .9286 .2544 .1167 .0348 |
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O1(4) .2167 .9518 .1298 .0343 |
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O1(5) .2639 .6685 .0969 .0268 |
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O1(6) .0486 .4543 .1712 .0317 |
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O1(7) .0972 .1693 .1358 .0489 |
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O1(8) .3832 .4627 .1450 .0357 |
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O1(9) .4313 .1773 .1596 .0323 |
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O1/2(1) .1979 .1028 .2610 .0476 |
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O1/2(2) .5547 .1832 .2750 .0261 |
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O1/2(3) .8338 .1846 .2433 .0354 |
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O2(1) .2185 .0313 .4143 .0339 |
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O2(2) .2642 .3058 .3687 .0478 |
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O2(3) .2605 .7463 .3806 .0361 |
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O2(4) .5488 .0148 .4095 .0443 |
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O2(5) .5993 .3021 .4188 .0203 |
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O2(6) .0957 .2389 .3642 .0339 |
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O2(7) .8835 .0242 .3715 .0274 |
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O2(8) .9299 .3177 .3611 .0357 |
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O2(9) .4317 .2329 .3829 .0339 |
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O2/3(1) .2283 .8229 .5289 .0270 |
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O2/3(2) .0124 .2738 .4999 .0364 |
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O2/3(3) .3465 .3756 .5020 .0509 |
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O3(1) .2166 .9603 .6719 .0351 |
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O3(2) .2652 .6728 .6608 .0323 |
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O3(3) .0520 .4566 .6221 .0323 |
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O3(4) .0976 .1703 .6208 .0530 |
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O3(5) .3833 .4466 .6532 .0394 |
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O3(6) .4336 .1779 .6001 .0389 |
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O3(7) .2660 .2413 .6136 .0402 |
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O3(8) .5992 .2519 .6282 .0257 |
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O3(9) .9283 .2457 .6348 .0300 |
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O3/4(1) .1922 .2105 .7591 .0432 |
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O3/4(2) .5043 .1271 .7462 .0387 |
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O3/4(3) .8874 .1302 .7782 .0307 |
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O4(1) .2178 .0194 .8823 .0386 |
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O4(2) .2614 .3102 .8989 .0359 |
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O4(3) .2661 .7311 .8732 .0293 |
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O4(4) .5503 .0323 .8920 .0439 |
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O4(5) .5997 .3032 .8437 .0208 |
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O4(6) .0962 .2381 .8828 .0349 |
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O4(7) .8821 .0248 .9247 .0322 |
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O4(8) .9278 .3148 .9024 .0276 |
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O4(9) .4298 .2452 .8700 .0283 |
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O4/1(1) .1620 .8245 -.0098 .0363 |
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O4/1(2) .0447 .3655 .0195 .0343 |
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O4/1(3) .3777 .2816 .0170 .0499 |
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|
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Tridymite |
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Graetsch H, Topalovic-Dierdorf I |
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European Journal of Mineralogy 8 (1996) 103-113 |
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29Si MAS NMR spectrum and superstructure of modulated tridymite L3-To(MX-1) |
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Sample: average crystal structure |
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_database_code_amcsd 0006616 |
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5.007 8.6004 8.2169 90 91.512 90 Cc |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .0764 .3073 .2108 .052 .043 .033 .080 .004 .031 .006 |
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Si2 .0773 .3592 .8352 .052 .042 .034 .082 .004 .031 .008 |
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O1 .2885 .7530 .2534 .044 .039 .047 .046 .010 .001 -.003 |
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O2 .1440 .4647 .3082 .085 .048 .030 .176 -.014 -.017 .009 |
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O3 .2884 .1797 .2703 .138 .032 .032 .350 .008 -.002 .008 |
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O4 .5826 .1668 .5198 .188 .266 .216 .090 -.023 .132 -.014 |
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|
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Tridymite |
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Graetsch H |
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Physics and Chemistry of Minerals 28 (2001) 313-321 |
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X-ray powder diffraction study on the modulated high temperature forms |
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of SiO2 tridymite between 110 and 220 C |
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Sample: T = 150 C |
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Locality: synthetic |
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_database_code_amcsd 0008552 |
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8.7560 5.0108 8.2153 90 90.2825 90 *C2_1 |
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0 .25 0 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .1759 .5489 .684500 .0615 .037 .082 .065 -.013 .009 -.004 |
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Si2 .1572 .4465 .3098 .0476 .055 .036 .052 -.003 .008 -.009 |
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O1 .3350 -.0063 -.0031 .0959 .131 .131 .026 -.043 .006 .010 |
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O2 -.0130 .4255 .2537 .1009 .025 .150 .128 -.034 -.040 -.056 |
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O3 .2576 .3216 .7755 .1165 .177 .120 .054 .116 -.063 -.050 |
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O4 .2419 .6738 .2147 .1148 .138 .071 .135 -.023 .007 .039 |
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|
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Tridymite |
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Graetsch H |
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Physics and Chemistry of Minerals 28 (2001) 313-321 |
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X-ray powder diffraction study on the modulated high temperature forms |
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of SiO2 tridymite between 110 and 220 C |
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Sample: superstructure, T = 115 C |
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Locality: synthetic |
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_database_code_amcsd 0008553 |
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26.1753 4.98437 8.2006 90 90 90 P2_12_12_1 |
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atom x y z Uiso |
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Si1 .1389 .511 .6949 .0373 |
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Si2 .1400 .391 .3292 .0373 |
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Si3 .1944 .888 .1993 .0373 |
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Si4 .1948 .019 .8302 .0373 |
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Si5 .0287 .395 .1867 .0373 |
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Si6 .0283 .510 .8158 .0373 |
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O1 .1966 -.043 .0153 .0602 |
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O2 .1491 .457 .5103 .0602 |
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O3 .0823 .429 .2778 .0602 |
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O4 .0814 .568 .7299 .0602 |
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O5 .2502 .080 .7704 .0602 |
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O6 .1571 .260 .8002 .0602 |
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O7 .1757 .583 .2262 .0602 |
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O8 .1570 .087 .2902 .0602 |
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O9 .1729 .766 .7330 .0602 |
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O10 .4634 .541 .5021 .0602 |
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O11 .4906 .905 .7234 .0602 |
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O12 .4960 .726 .2124 .0602 |
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|
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