Crystallography Open Database

Information card for entry 7700684

Preview

Coordinates	7700684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al Ba3 Cl Se4
Calculated formula	Al Ba3 Cl Se4
Title of publication	Structural modulation induced by M<sup>IIIA</sup> metals in Ba<sub>3</sub>MQ<sub>4</sub>X (M = Al, Ga, In; Q = S, Se; X = Cl, Br): an experimental and computational analysis.
Authors of publication	Tudi, Abudukadi; Han, Shujuan; Abudurusuli, Ailijiang; Yu, Haohai; Yang, Zhihua; Pan, Shilie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	33
Pages of publication	12713 - 12719
a	12.6532 ± 0.0018 Å
b	9.8696 ± 0.0014 Å
c	8.7452 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1092.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 for all reflections	0.0215
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0393
Weighted residual factors for all reflections included in the refinement	0.0402
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223984 (current)	2019-11-07	cif/ Updating files of 7700681, 7700682, 7700683, 7700684 Original log message: Adding full bibliography for 7700681--7700684.cif.	7700684.cif
217311	2019-07-31	cif/ Adding structures of 7700681, 7700682, 7700683, 7700684 via cif-deposit CGI script.	7700684.cif