Crystallography Open Database

Information card for entry 1539943

Preview

Coordinates	1539943.cif

Structure parameters

Chemical name	Ca3 H2 (Si O4) (C O3) (S O4) (H2 O)13
Formula	C H28 Ca3 O24 S Si
Calculated formula	C Ca3 O24 S Si
SMILES	C(=O)([O-])O.[O-][Si]([O-])([O-])[O-].O=S(=O)(O)[O-].O.O.[Ca+2].O.O.O.O.[Ca+2].O.O.[Ca+2].O.O.O.O.O
Title of publication	The crystal structure of thaumasite Ca3 H2 (C O3 S O4) Si O4 (H2 O)13
Authors of publication	Welin, E.
Journal of publication	Arkiv foer Mineralogi och Geologi
Year of publication	1957
Journal volume	2
Pages of publication	137 - 147
a	10.95 Å
b	10.95 Å
c	10.3 Å
α	90°
β	90°
γ	120°
Cell volume	1069.54 Å³
Number of distinct elements	6
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1539943.cif
169040	2015-10-15	cif/ Adding structures of 1539943 via cif-deposit CGI script.	1539943.cif