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Bassanite |
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Ballirano P, Maras A, Meloni S, Caminiti R |
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European Journal of Mineralogy 13 (2001) 985-993 |
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The monoclinic I2 structure of bassanite, calcium sulphate hemihydrate |
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12.0350 6.9294 12.6705 90 90.266 90 I2 |
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atom x y z Biso |
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Ca1 0 .5 0 .91 |
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Ca2 .5 .011 0 .91 |
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Ca3 .2380 .199 .1677 .91 |
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Ca4 .2217 .165 .6648 .91 |
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S1 -.0016 .499 .2493 .75 |
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S2 .2247 .164 .9183 .75 |
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S3 .2282 .185 .4146 .75 |
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O1 .127 .211 .984 .90 |
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O2 .125 .230 .473 .90 |
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O3 .074 .616 .315 .90 |
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O4 .075 .620 .816 .90 |
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O5 .196 .044 .332 .90 |
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O6 .205 -.015 .858 .90 |
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O7 .057 .366 .178 .90 |
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O8 .058 .376 .673 .90 |
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O9 .272 .359 .361 .90 |
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O10 .238 .317 .838 .90 |
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O11 .319 .161 .991 .90 |
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O12 .308 .103 .491 .90 |
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Wat1 0 .843 0 6.4 |
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Wat2 .953 .004 .353 6.4 |
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Bassanite |
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Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S |
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Journal of Solid State Chemistry 117 (1995) 165-176 |
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Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) |
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by powder diffraction methods |
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Locality: Maurienne, France |
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Sample: SH1, X-ray diffraction |
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12.0317 6.9272 12.6711 90 90.27 90 I2 |
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atom x y z Biso |
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Ca1 0 .003 .5 .5 |
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Ca2 .720 .164 .158 .5 |
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Ca3 .263 .206 .336 .4 |
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Ca4 0 0 0 .3 |
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S2 .001 .003 .254 .8 |
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S3 .724 .172 .418 .8 |
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S4 .275 .183 .086 .9 |
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O11 .076 .144 .309 1.0 |
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O12 .066 -.130 .186 .9 |
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O21 -.069 .108 .176 1.0 |
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O22 -.063 -.111 .331 .9 |
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O31 .737 .306 .330 .9 |
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O32 .635 .227 .495 1.0 |
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O33 .824 .157 .485 1.0 |
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O34 .700 -.016 .365 1.0 |
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O41 .236 .349 .147 1.1 |
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O42 .378 .241 .028 .6 |
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O43 .196 .099 .009 .7 |
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O44 .300 .043 .169 .8 |
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Wat2 .044 .481 .650 2.5 |
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Wat1 0 .347 0 2.2 |
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Bassanite |
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Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S |
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Journal of Solid State Chemistry 117 (1995) 165-176 |
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Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) |
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by powder diffraction methods |
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Locality: Maurienne, France |
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Sample: SH1, neutron Diffraction |
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12.0317 6.9269 12.6712 90 90.27 90 I2 |
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atom x y z Biso |
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Ca1 0 .015 .5 .5 |
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Ca2 .718 .177 .157 .6 |
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Ca3 .263 .218 .337 .7 |
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Ca4 0 0 0 .7 |
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S2 -.002 .024 .253 .9 |
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S3 .723 .191 .417 1.0 |
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S4 .276 .204 .087 1.0 |
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O11 .072 .156 .315 1.3 |
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O12 .063 -.102 .181 1.3 |
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O21 -.079 .130 .180 1.1 |
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O22 -.065 -.105 .325 1.1 |
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O31 .738 .338 .333 1.3 |
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O32 .629 .232 .489 1.2 |
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O33 .825 .180 .486 1.3 |
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O34 .706 -.003 .365 1.3 |
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O41 .226 .364 .148 1.3 |
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O42 .376 .244 .022 1.2 |
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O43 .194 .131 .007 1.2 |
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O44 .299 .042 .161 1.2 |
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Ow2 .049 .503 .650 2.6 |
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Ow1 0 .349 0 2.5 |
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H1 -.049 .436 .039 5.3 |
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H2 -.021 .567 .659 5.6 |
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H3 .049 .400 .703 5.5 |
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View JMOL 3-D Structure
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Bassanite |
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Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S |
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Journal of Solid State Chemistry 117 (1995) 165-176 |
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Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) |
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by powder diffraction methods |
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Locality: Maurienne, France |
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Sample: SH2, X-ray diffraction |
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11.9845 6.9292 12.7505 90 90 90 I2 |
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atom x y z occ Biso |
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Ca1 0 .026 .5 .8 |
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Ca2 .722 .178 .166 .2 |
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Ca3 .270 .187 .322 .4 |
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Ca4 0 0 0 .7 |
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S2 .007 .009 .247 .7 |
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S3 .724 .168 .408 .7 |
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S4 .273 .177 .085 .7 |
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O11 .074 .121 .304 1.0 |
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O12 .058 .899 .182 1.0 |
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O21 -.082 .113 .187 1.0 |
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O22 -.044 .875 .324 1.0 |
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O31 .743 .344 .343 .9 |
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O32 .629 .236 .479 1.0 |
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O33 .813 .174 .489 1.0 |
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O34 .697 -.022 .354 1.0 |
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O41 .183 .312 .124 1.1 |
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O42 .368 .248 .018 .6 |
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O43 .199 .147 -.007 .7 |
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O44 .296 .053 .181 .9 |
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Wat2 .426 -.001 .345 .9 1.7 |
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Wat1 .542 -.023 .129 .9 1.2 |
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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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Bassanite |
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Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S |
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Journal of Solid State Chemistry 117 (1995) 165-176 |
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Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) |
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by powder diffraction methods |
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Locality: Maurienne, France |
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Sample: SH2, neutron Diffraction |
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11.9845 6.9292 12.7505 90 90 90 I2 |
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atom x y z occ Biso |
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Ca1 0 .000 .5 .6 |
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Ca2 .723 .139 .141 .7 |
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Ca3 .259 .189 .341 .7 |
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Ca4 0 0 0 .3 |
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S2 -.001 .007 .244 .7 |
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S3 .718 .163 .405 .7 |
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S4 .276 .162 .091 .7 |
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O11 .087 .109 .301 1.6 |
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O12 .089 -.088 .177 1.7 |
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O21 -.049 .110 .156 1.7 |
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O22 -.066 .861 .314 1.7 |
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O31 .732 .308 .319 1.7 |
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O32 .621 .214 .474 1.6 |
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O33 .804 .147 .490 1.6 |
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O34 .697 -.035 .360 1.7 |
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O41 .232 .320 .161 1.6 |
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O42 .376 .199 .025 1.6 |
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O43 .186 .120 .012 1.6 |
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O44 .295 -.008 .163 1.7 |
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Ow2 .455 .024 .329 .9 1.9 |
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Ow1 .556 -.004 .167 .9 2.3 |
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H1 .515 .031 .382 .9 3.6 |
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H2 .469 -.095 .288 .9 4.4 |
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H3 .500 .087 .191 .9 1.4 |
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H4 .548 .884 .212 .9 6.7 |
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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
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