American Mineralogist Crystal Structure Database

7 matching records for this search.

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

Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking

Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking

Total number of retrieved datasets: 7
View in amc, download in amc

Return to AMCSD Home Page