Crystallography Open Database

Information card for entry 4327128

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Coordinates	4327128.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ellestadite
Chemical name	ellestadite
Formula	Ca9.87 Cl0.94 F0.8 O24 S3 Si3
Calculated formula	Ca9.868 Cl0.93 F0.796 O24 S3 Si3
Title of publication	The Crystal Chemistry of Ca10-y(SiO4)3(SO4)3Cl2-x-2yFx Ellestadite
Authors of publication	Yanan Fang; Clemens Ritter; Tim White
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	12641 - 12650
a	9.5772 ± 0.0002 Å
b	9.5772 ± 0.0002 Å
c	6.895 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	547.7 ± 0.08 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Goodness-of-fit parameter for all reflections	0.61
Method of determination	powder diffraction
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.38994 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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