|
Thaumasite |
 |
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 |
|
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
|
| |
|
Thaumasite |
|
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 |
|
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
|
| |
|
Thaumasite |
|
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 |
|
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
|
| |
|
Thaumasite |
|
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 |
|
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
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
