Crystallography Open Database

Information card for entry 7710286

Preview

Coordinates	7710286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba5 Fe2 In4 S15 Zn
Calculated formula	Ba5 Fe2 In4 S15 Zn
Title of publication	Preparation, characterization and DFT+U study of the polar Fe<sup>3+</sup>-based phase Ba<sub>5</sub>Fe<sub>2</sub>ZnIn<sub>4</sub>S<sub>15</sub> containing <i>S</i> = 5/2 zigzag chains.
Authors of publication	Almoussawi, Batoul; Duffort, Victor; Arevalo-Lopez, Angel M; Braun, Maxime; Djelal, Nora; Kabbour, Houria
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	24
Pages of publication	9522 - 9530
a	23.458 ± 0.0019 Å
b	18.551 ± 0.006 Å
c	6.464 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2813 ± 2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	40
Hermann-Mauguin space group symbol	A m a 2
Hall space group symbol	A 2 -2a
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0374
Weighted residual factors for all reflections included in the refinement	0.0386
Goodness-of-fit parameter for significantly intense reflections	1.47
Goodness-of-fit parameter for all reflections included in the refinement	1.42
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56087 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276620 (current)	2022-07-06	cif/ Updating files of 7710286 Original log message: Adding full bibliography for 7710286.cif.	7710286.cif
275529	2022-05-19	cif/ Adding structures of 7710286 via cif-deposit CGI script.	7710286.cif