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Thaumasite |
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Gatta G D, McIntyre G J, Swanson J G, Jacobsen S D |
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American Mineralogist 97 (2012) 1060-1069 |
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Minerals in cement chemistry: A single-crystal neutron diffraction and |
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Raman spectroscopic study of thaumasite, Ca3Si(OH)6(CO3)(SO4)*12H2O |
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Note: T = 301 K |
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Locality: synthetic |
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_database_code_amcsd 0019078 |
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11.0545 11.0545 10.4131 90 90 120 P6_3 |
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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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Ca .1951 .9885 .2528 .0087 .0083 .0113 .0074 .0055 -.0023 -.004 |
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Si 0 0 .0054 .0044 |
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C 1/3 2/3 .4643 .0161 .012 .012 .025 .006 0 0 |
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S 1/3 2/3 .9846 .094 .012 .012 .005 .006 0 0 |
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O1 .3916 .2286 .2544 .0258 .0135 .017 .042 .0040 -.007 -.004 |
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O2 .2616 .4030 .2541 .0207 .022 .013 .022 .005 .000 .001 |
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O3 .0026 .3410 .0743 .0204 .017 .020 .028 .012 -.002 .008 |
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O4 .0240 .3471 .4342 .0161 .011 .014 .020 .003 .000 -.008 |
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O5 .2012 .6230 .4606 .0199 .012 .017 .031 .008 .000 -.001 |
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O6 .1926 .6239 .0340 .0200 .011 .023 .023 .006 .003 .001 |
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O7 .1304 .1254 .1073 .0069 .010 .009 .004 .006 .001 -.002 |
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O8 .1308 .1243 .3991 .0094 .008 .006 .009 .000 .002 -.002 |
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O9 1/3 2/3 .8468 .0018 .020 .020 .015 .010 0 0 |
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H74 .2137 .1938 .0616 .027 .014 .017 .039 -.001 -.002 -.001 |
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H83 .2096 .1960 .4442 .022 .023 .024 .013 .006 -.012 -.006 |
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H12 .3663 .3000 .2532 .039 .038 .029 .054 .019 .006 .001 |
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H19 .4885 .2706 .2751 .039 .021 .039 .051 .011 -.008 -.003 |
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H25 .3008 .4660 .1793 .028 .039 .029 .020 .020 .012 .004 |
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H26 .2963 .4625 .3288 .039 .038 .027 .040 .006 .011 -.006 |
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H35 .0731 .4351 .0578 .032 .026 .020 .047 .011 .001 .007 |
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H36 -.0853 .3364 .0493 .035 .030 .034 .034 .011 -.003 .000 |
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H45 .0994 .4478 .4456 .032 .014 .025 .039 -.003 .006 -.009 |
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H46 -.0621 .3489 .4562 .030 .020 .038 .039 .019 .005 -.008 |
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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 (permalink) |
| |
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Thaumasite |
|
Gatta G D, McIntyre G J, Swanson J G, Jacobsen S D |
| |
American Mineralogist 97 (2012) 1060-1069 |
|
Minerals in cement chemistry: A single-crystal neutron diffraction and |
|
Raman spectroscopic study of thaumasite, Ca3Si(OH)6(CO3)(SO4)*12H2O |
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Note: T = 22.5 K |
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Locality: synthetic |
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_database_code_amcsd 0019079 |
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11.0360 11.0360 10.3845 90 90 120 P6_3 |
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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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Ca .19374 .98693 .25460 .0030 .0036 .0038 .0019 .0021 -.0007 -.0009 |
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Si 0 0 .0042 .0011 .0015 .0015 .0005 .0007 0 0 |
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C 1/3 2/3 .4617 .0062 .0051 .0051 .0085 .0025 0 0 |
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S 1/3 2/3 .9855 .0011 |
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O1 .39149 .22717 .25305 .0073 .0046 .0051 .0111 .0015 -.0003 -.0030 |
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O2 .26355 .40223 .25438 .0062 .0074 .0052 .0052 .0027 .0002 -.0003 |
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O3 .00415 .33972 .07188 .0055 .0036 .0043 .0078 .0014 .0010 .0020 |
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O4 .02555 .34834 .43514 .0047 .0034 .0043 .0055 .0013 .0014 -.0013 |
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O5 .20084 .62403 .45997 .0057 .0049 .0058 .0062 .0026 -.0004 -.0001 |
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O6 .19079 .62274 .03458 .0047 .0024 .0056 .0059 .0018 -.0003 .0000 |
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O7 .13196 .12510 .10833 .0031 .0035 .0046 .0011 .0019 -.0002 -.0004 |
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O8 .13134 .12444 .39906 .0038 .0034 .0031 .0045 .0013 .0000 .0005 |
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O9 1/3 2/3 .8443 .0039 .0046 .0046 .0025 .0023 0 0 |
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H74 .2153 .1933 .0611 .0185 .012 .017 .020 .002 .004 .002 |
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H83 .2114 .1965 .4445 .0162 .013 .012 .016 .001 -.004 -.004 |
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H12 .3651 .2984 .2534 .0222 .0235 .0164 .032 .0135 -.002 -.001 |
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H19 .4903 .2715 .2742 .0224 .0120 .023 .028 .0057 -.001 .001 |
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H25 .3018 .4642 .1801 .0191 .026 .018 .010 .009 .005 .006 |
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H26 .2992 .4633 .3305 .0203 .020 .019 .019 .008 -.001 -.008 |
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H35 .0760 .4371 .0578 .0202 .019 .014 .025 .006 .004 .006 |
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H36 -.0823 .3361 .0482 .0212 .018 .020 .026 .010 -.001 .003 |
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H45 .0986 .4477 .4469 .0189 .013 .014 .024 .003 .002 -.001 |
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H46 -.0619 .3470 .4575 .0200 .015 .026 .023 .013 .001 -.002 |
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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 (permalink) |
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Thaumasite |
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Jacobsen S D, Smyth J R, Swope R J |
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Physics and Chemistry of Minerals 30 (2003) 321-329 |
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Thermal expansion of hydrated six-coordinated silicon in thaumasite, |
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Ca3Si(OH)6(CO3)(SO4).12H2O |
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Sample: T = 130 K |
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Locality: unknown |
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_database_code_amcsd 0008763 |
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11.022 11.022 10.374 90 90 120 P6_3 |
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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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Ca .19400 .98719 .25133 .00576 .00591 .00699 .00471 .00346 -.00031 .00013 |
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Si 0 0 .00181 .00440 .0052 .0052 .0027 .00262 0 0 |
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C 1/3 2/3 .4603 .0067 .0060 .0060 .0080 .0030 0 0 |
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S 1/3 2/3 .98374 .0062 .0053 .0053 .0081 .00263 0 0 |
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O1 .39117 .22671 .2510 .0132 .0071 .0106 .0209 .0036 -.0021 -.0013 |
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O2 .26288 .40164 .2516 .0112 .0123 .0096 .0091 .0027 .0017 .0037 |
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O3 .0044 .3391 .0695 .0100 .0092 .0067 .0134 .0035 .0004 .0036 |
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O4 .0251 .3488 .4324 .0109 .0084 .0097 .0121 .0026 .0009 -.0032 |
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O5 .2004 .6227 .45773 .0102 .0065 .0089 .0150 .0037 .0002 .0000 |
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O6 .1914 .6230 .03244 .0104 .0076 .0104 .0124 .0040 .0028 .0014 |
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O7 .1317 .1245 .1055 .0057 .0064 .0066 .0031 .0026 .0007 .0000 |
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O8 .1313 .1247 .3958 .0061 .0038 .0047 .0067 .0000 .0004 .0000 |
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O9 1/3 2/3 .8406 .0103 .0122 .0122 .0063 .0061 0 0 |
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H74 .204 .184 .064 .013 |
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H83 .194 .181 .436 .014 |
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H12 .371 .285 .248 .017 |
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H19 .472 .264 .267 .032 |
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H25 .318 .475 .330 .04 |
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H26 .287 .438 .200 .014 |
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H35 .409 .073 .044 .029 |
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H36 .062 .413 .054 .018 |
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H45 .099 .452 .442 .028 |
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H46 .389 .043 .439 .030 |
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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 (permalink) |
| |
|
Thaumasite |
|
Jacobsen S D, Smyth J R, Swope R J |
| |
Physics and Chemistry of Minerals 30 (2003) 321-329 |
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Thermal expansion of hydrated six-coordinated silicon in thaumasite, |
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Ca3Si(OH)6(CO3)(SO4).12H2O |
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Sample: T = 298 K |
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Locality: unknown |
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_database_code_amcsd 0008764 |
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11.0538 11.0538 10.4111 90 90 120 P6_3 |
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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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Ca .19495 .98830 .25133 .01203 .01184 .01433 .01097 .00733 -.00018 .00019 |
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Si 0 0 .00178 .00889 .00962 .00962 .00744 .00481 0 0 |
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C 1/3 2/3 .4623 .0171 .0130 .0130 .0254 .0065 0 0 |
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S 1/3 2/3 .98382 .01382 .01157 .01157 .0183 .00579 0 0 |
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O1 .39147 .22797 .2552 .0292 .0167 .0199 .0470 .0062 -.0043 -.0005 |
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O2 .26162 .40268 .2511 .0252 .0266 .0181 .0241 .0061 .0054 .0043 |
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O3 .00286 .33941 .07047 .0229 .0193 .0167 .0315 .0081 -.0007 .0089 |
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O4 .0246 .34872 .43169 .00233 .0195 .0200 .0291 .0087 .0030 -.0063 |
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O5 .20088 .62300 .45809 .0257 .0149 .0230 .0386 .0091 .0004 -.0012 |
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O6 .19215 .62270 .03198 .0236 .0152 .0234 .0314 .0092 .0050 .0025 |
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O7 .13062 .12439 .10542 .0116 .0108 .0120 .0094 .0039 -.0003 -.0006 |
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O8 .13044 .12471 .39610 .0118 .0114 .0106 .0112 .0038 .0007 .0011 |
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O9 1/3 2/3 .84184 .0234 .0261 .0261 .0182 .01305 0 0 |
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H74 .203 .179 .068 .030 |
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H83 .196 .195 .431 .030 |
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H12 .382 .291 .234 .042 |
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H19 .477 .270 .276 .055 |
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H25 .304 .465 .325 .021 |
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H26 .300 .441 .201 .057 |
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H35 .417 .076 .048 .017 |
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H36 .069 .422 .056 .030 |
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H45 .097 .451 .443 .046 |
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H46 .386 .032 .434 .024 |
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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 (permalink) |
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Thaumasite |
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Martucci A, Cruciani G |
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Physics and Chemistry of Minerals 33 (2006) 723-731 |
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In situ time resolved synchrotron powder diffraction study of thaumasite |
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Sample: T = 303 K |
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_database_code_amcsd 0009048 |
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11.0575 11.0575 10.4163 90 90 120 P6_3 |
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atom x y z Uiso |
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Ca .1962 .9895 .2463 .031 |
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Si 0 0 -.0039 .032 |
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C 1/3 2/3 .4674 .007 |
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S 1/3 2/3 .9836 .039 |
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O5 .2055 .6287 .4633 .036 |
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O6 .1926 .6244 .0414 .032 |
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O9 1/3 2/3 .8392 .067 |
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OH7 .1181 .1219 .0964 .040 |
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OH8 .1429 .1288 .3879 .017 |
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Wat1 .3916 .2287 .2397 .058 |
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Wat2 .2605 .4008 .2535 .060 |
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Wat3 .0034 .3330 .0591 .037 |
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Wat4 .0226 .3584 .4118 .038 |
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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 (permalink) |
| |
|
Thaumasite |
|
Martucci A, Cruciani G |
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Physics and Chemistry of Minerals 33 (2006) 723-731 |
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In situ time resolved synchrotron powder diffraction study of thaumasite |
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Sample: T = 413 K |
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_database_code_amcsd 0009049 |
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11.0825 11.0825 10.4447 90 90 120 P6_3 |
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atom x y z occ Uiso |
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Ca .1975 .9909 .231 .019 |
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Si 0 0 -.025 .023 |
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C 1/3 2/3 .449 .003 |
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S 1/3 2/3 .977 .042 |
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O5 .2085 .6272 .456 .042 |
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O6 .1954 .6296 .031 .024 |
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O9 1/3 2/3 .832 .026 |
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OH7 .1211 .1232 .080 .033 |
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OH8 .1465 .1340 .372 .003 |
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Wat1 .3927 .2367 .226 .98 .024 |
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Wat2 .2555 .4080 .242 .96 .076 |
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Wat3 -.0018 .3297 .044 .96 .002 |
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Wat4 .0208 .3656 .390 .99 .028 |
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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 (permalink) |
| |
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Thaumasite |
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Pekov I V, Chukanov N V, Britvin S N, Kabalov Y K, Gottlicher J, Yapaskurt V O, |
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Zadov A E, Krivovichev S V, Schuller W, Ternes B |
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Mineralogical Magazine 76 (2012) 1133-1152 |
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The sulfite anion in ettringite-group minerals: a new mineral species |
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hielscherite, Ca3Si(OH)6(SO4)(SO3)*11H2O, and the thaumasite-hielscherite |
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solid-solution series |
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Note: sample Zb-01, single crystal |
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Locality: Zeilberg basalt quarry, Maroldsweisach, Franconia, Bavaria |
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_database_code_amcsd 0019543 |
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11.070 11.070 10.4397 90 90 120 P6_3 |
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atom x y z occ Biso |
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Ca .8054 .79393 .1340 1.78 |
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Si 0 0 .3880 1.52 |
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O1 .8688 .9949 .9883 1.98 |
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O2 .0072 .8758 .2791 1.58 |
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O3 .6644 .658 .9545 3.95 |
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O4 .7705 .6085 .632 3.32 |
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O5 .8582 .5967 .138 2.84 |
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O6 .6722 .6529 .3148 2.13 |
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S6+1 1/3 2/3 .3764 .85 2.45 |
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OS1A 1/3 2/3 .2312 2.84 |
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OS1B .4259 .6199 .4216 2.13 |
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C 1/3 2/3 .85 .5 1.6 |
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S4+2 1/3 2/3 .911 .42 .32 |
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O(C,S2) .370 .8020 .8473 3.71 |
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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 (permalink) |
| |
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