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NaGaSi2O6 |
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Nestola F, Rotiroti N, Bruno M, Tribaudino M, van Smaalen S, Ohashi H, |
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Redhammer G J |
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American Mineralogist 92 (2007) 560-569 |
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Low-temperature behavior of NaGaSi2O6 |
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Sample: T = 295 K |
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_database_code_amcsd 0004307 |
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9.5531 8.6983 5.2684 90 107.629 90 C2/c |
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atom x y z Uiso |
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Na 0 .30038 .25 .0108 |
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Ga 0 .90189 .25 .00348 |
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Si .29116 .09112 .23220 .00314 |
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O1 .11188 .07804 .13365 .0044 |
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O2 .35874 .25894 .30170 .0062 |
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O3 .35265 .00957 .00787 .0055 |
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NaGaSi2O6 |
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Nestola F, Rotiroti N, Bruno M, Tribaudino M, van Smaalen S, Ohashi H, |
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Redhammer G J |
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American Mineralogist 92 (2007) 560-569 |
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Low-temperature behavior of NaGaSi2O6 |
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Sample: T = 235 K |
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_database_code_amcsd 0004308 |
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9.5494 8.6924 5.2673 90 107.631 90 C2/c |
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atom x y z Uiso |
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Na 0 .30046 .25 .0090 |
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Ga 0 .90210 .25 .00294 |
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Si .29119 .09122 .23236 .00274 |
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O1 .11199 .07797 .13373 .0037 |
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O2 .35868 .25913 .30187 .0053 |
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O3 .35284 .00984 .00773 .0048 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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NaGaSi2O6 |
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Nestola F, Rotiroti N, Bruno M, Tribaudino M, van Smaalen S, Ohashi H, |
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Redhammer G J |
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American Mineralogist 92 (2007) 560-569 |
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Low-temperature behavior of NaGaSi2O6 |
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Sample: T = 190 K |
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_database_code_amcsd 0004309 |
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9.5472 8.6894 5.2667 90 107.632 90 C2/c |
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atom x y z Uiso |
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Na 0 .30051 .25 .0074 |
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Ga 0 .90219 .25 .00244 |
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Si .29119 .09127 .23241 .00237 |
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O1 .11191 .07803 .13350 .0032 |
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O2 .35878 .25935 .30219 .0046 |
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O3 .35285 .00980 .00769 .0041 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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NaGaSi2O6 |
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Nestola F, Rotiroti N, Bruno M, Tribaudino M, van Smaalen S, Ohashi H, |
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Redhammer G J |
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American Mineralogist 92 (2007) 560-569 |
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Low-temperature behavior of NaGaSi2O6 |
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Sample: T = 145 K |
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_database_code_amcsd 0004310 |
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9.5453 8.6864 5.2662 90 107.630 90 C2/c |
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atom x y z Uiso |
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Na 0 .30047 .25 .0062 |
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Ga 0 .90232 .25 .00201 |
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Si .29121 .09129 .23263 .00206 |
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O1 .11187 .07812 .13369 .0030 |
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O2 .35880 .25936 .30240 .0039 |
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O3 .35303 .00986 .00795 .0036 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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NaGaSi2O6 |
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Nestola F, Rotiroti N, Bruno M, Tribaudino M, van Smaalen S, Ohashi H, |
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Redhammer G J |
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American Mineralogist 92 (2007) 560-569 |
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Low-temperature behavior of NaGaSi2O6 |
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Sample: T = 110 K |
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_database_code_amcsd 0004311 |
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9.5442 8.6849 5.2662 90 107.628 90 C2/c |
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atom x y z Uiso |
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Na 0 .30058 .25 .0052 |
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Ga 0 .90238 .25 .00163 |
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Si .29125 .09128 .23264 .00183 |
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O1 .11190 .07820 .13385 .00276 |
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O2 .35882 .25945 .30267 .0034 |
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O3 .35297 .00994 .00775 .0032 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Mg3Si4O10(OH)2*H2O |
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Zanazzi P F, Comodi P, Nazzareni S, Rotiroti N, van Smaalen S |
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Physics and Chemistry of Minerals 34 (2007) 23-29 |
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Behavior of 10-A phase at low temperatures |
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Sample: T = 293 K |
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_database_code_amcsd 0009050 |
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5.3007 9.186 10.185 90 99.97 90 C2/m |
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atom x y z occ Uiso |
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Si .5767 .1668 .2305 .0129 |
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Mg1 0 .5 .5 .0131 |
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Mg2 0 .8338 .5 .0132 |
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O1 .8098 .2485 .1757 .0169 |
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O2 .5555 0 .1756 .0168 |
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O3 .6303 .1669 .3916 .0117 |
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OH4 .1322 0 .3950 .0127 |
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Wat5 .014 0 .026 .5 .030 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Mg3Si4O10(OH)2*H2O |
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Zanazzi P F, Comodi P, Nazzareni S, Rotiroti N, van Smaalen S |
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Physics and Chemistry of Minerals 34 (2007) 23-29 |
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Behavior of 10-A phase at low temperatures |
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Sample: T = 116 K |
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_database_code_amcsd 0009051 |
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5.3000 9.182 10.096 90 100.05 90 C2/m |
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atom x y z occ Uiso |
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Si .5753 .1665 .2284 .003 |
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Mg1 0 .5 .5 .005 |
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Mg2 0 .8337 .5 .005 |
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O1 .8105 .2456 .1719 .007 |
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O2 .5537 0 .1736 .009 |
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O3 .6301 .1667 .3917 .006 |
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OH4 .1310 0 .3922 .004 |
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Wat5 .014 0 .031 .5 .025 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Khatyrkite |
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Meetsma A, de Boer J L, van Smaalen S |
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Journal of Solid State Chemistry 83 (1989) 370-372 |
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Refinement of the crystal structure of tetragonal Al2Cu |
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Locality: synthetic |
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_database_code_amcsd 0013668 |
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6.067 6.067 4.877 90 90 90 I4/mcm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cu 0 0 .25 .0087 .0087 .0062 0 0 0 |
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Al .1581 .6581 0 .0104 .0104 .0109 -.0021 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Nb Se3 |
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van Smaalen S, de Boer J, Meetsma A, Graafsma H, Sheu H, Darovskikh A, |
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Coppens P, Levy F |
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Physical Review B 45 (1992) 3103-3106 |
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Determination of the structural distortions corresponding to the q1- |
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and q2-type modulations in niobium triselenide Nb Se3 |
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_cod_database_code 1008952 |
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_database_code_amcsd 0016818 |
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9.974 3.476 15.592 90 109.4 90 P2_1/m |
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atom x y z |
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Nb1 .3858 .25 .7326 |
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Nb2 .2615 .75 -.0552 |
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Nb3 .3780 .25 .0837 |
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Se1 .2539 .75 .8132 |
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Se2 .4601 .75 .6267 |
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Se3 .5212 .75 .7174 |
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Se4 .1260 .25 -.0393 |
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Se5 .2273 .25 .0491 |
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Se6 .3881 .25 .8603 |
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Se7 .2534 .75 .1716 |
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Se8 .4246 .75 -.0195 |
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Se9 .4099 .75 .1658 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Boron |
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Zarechnaya E Y, Dubrovinsky L, Dubrovinskaia N, Filinchuk Y, Chernyshov D, Dmitriev V, |
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Miyajima N, El Goresy A, Braun H F, Van Smaalen S, Kantor I, Kantor A, Prakapenka V, |
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Hanfland M, Mikhaylushkin A S, Abrikosov I A, Simak S I |
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Physical Review Letters 102 (2009) 185501-1185501-4 |
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Superhard semiconducting optically transparent high pressure phase of boron |
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Note: crystal quenched from 20 GPa, 1700 K |
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Locality: synthetic |
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_database_code_amcsd 0015285 |
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5.0576 5.6245 6.9884 90 90 90 Pnnm |
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atom x y z |
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B1 .1539 .5938 .7924 |
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B2 .6469 .7284 .5 |
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B3 .3362 .5076 0 |
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B4 .8391 .7189 .8737 |
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B5 .6690 .9823 0 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
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