Crystallography Open Database

Information card for entry 4127114

Preview

Coordinates	4127114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cr2 Cs Nd O8
Calculated formula	Cr2 Cs Nd O8
Title of publication	Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis.
Authors of publication	Galley, Shane S.; Arico, Alexandra A.; Lee, Tsung-Han; Deng, Xiaoyu; Yao, Yong-Xin; Sperling, Joseph M.; Proust, Vanessa; Storbeck, Julia S.; Dobrosavljevic, Vladimir; Neu, Jennifer N.; Siegrist, Theo; Baumbach, Ryan E.; Albrecht-Schmitt, Thomas E; Kaltsoyannis, Nikolas; Lanatà, Nicola
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	9.244 ± 0.002 Å
b	5.5676 ± 0.0014 Å
c	7.795 ± 0.002 Å
α	90°
β	98.785 ± 0.006°
γ	90°
Cell volume	396.48 ± 0.17 Å³
Cell temperature	204 ± 2 K
Ambient diffraction temperature	204 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0214
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	0.742
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
205917 (current)	2018-01-31	cif/ Adding structures of 4127110, 4127111, 4127112, 4127113, 4127114, 4127115, 4127116 via cif-deposit CGI script.	4127114.cif