Crystallography Open Database

Information card for entry 3000125

Preview

Coordinates	3000125.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	radium-barium sulfate
Formula	Ba O16 Ra3 S4
Calculated formula	Ba O16 Ra3 S4
Title of publication	Crystal structure of radium sulfate: An X-ray powder diffraction and density functional theory study
Authors of publication	Matyskin, Artem V.; Ylmen, Rikard; Lagerkvist, Petra; Ramebäck, Henrik; Ekberg, Christian
Journal of publication	Journal of Solid State Chemistry
Year of publication	2017
Journal volume	253
Pages of publication	15 - 20
a	9.06956 ± 0.00014 Å
b	5.51771 ± 0.00015 Å
c	7.27476 ± 0.00012 Å
α	90°
β	90°
γ	90°
Cell volume	364.052 ± 0.013 Å³
Cell temperature	303 K
Ambient diffraction temperature	303 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor R(I) for significantly intense reflections	7.2267
Goodness-of-fit parameter for all reflections	1.507
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197073 (current)	2017-05-31	cif/ Updating files of 3000125 Original log message: Releasing structure 3000125 into public domain as published material.	3000125.cif
197037	2017-05-30	cif/ Updating files of 3000125 Original log message: Releasing structure 3000125 into public domain as published material.	3000125.cif
195622	2017-04-20	cif/ Adding structures of 3000125 via cif-deposit CGI script.	3000125.cif