Crystallography Open Database

Information card for entry 4324722

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Structure parameters

Formula	Ba2 Fe S5 Sb
Calculated formula	Ba2 Fe S5 Sb
SMILES	[Fe]1([S-])(S[Sb]([S-])S1)[S-].[Ba+2].[Ba+2]
Title of publication	Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba2MFeS5 (M = Sb, Bi)
Authors of publication	Lei Geng; Wen-Dan Cheng; Hao Zhang; Chen-Sheng Lin; Wei-Long Zhang; Ye-Yu Li; Zhang-Zhen He
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	2378 - 2384
a	12.128 ± 0.006 Å
b	8.852 ± 0.004 Å
c	8.917 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	957.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0233
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.222
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4324722.cif
179350	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/47.	4324722.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324722.cif
42975	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4324722 via cif-deposit CGI script.	4324722.cif