Crystallography Open Database

Information card for entry 4518923

Preview

Coordinates	4518923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Hg3 P2 S8
Calculated formula	Hg3 P2 S8
Title of publication	Highly Distorted [HgS<sub>4</sub>] Motif-Driven Structural Symmetry Degradation and Strengthened Second-Harmonic Generation Response in the Defect Diamond-Like Chalcogenide Hg<sub>3</sub>P<sub>2</sub>S<sub>8</sub>.
Authors of publication	Xing, Wenhao; Liang, Fei; Tang, Chunlan; Uykur, Ece; Lin, Zheshuai; Yao, Jiyong; Yin, Wenlong; Kang, Bin
Journal of publication	ACS applied materials & interfaces
Year of publication	2021
a	16.3786 ± 0.0008 Å
b	8.1613 ± 0.0004 Å
c	9.2723 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1239.43 ± 0.11 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	3
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0153
Residual factor for significantly intense reflections	0.0145
Weighted residual factors for significantly intense reflections	0.0353
Weighted residual factors for all reflections included in the refinement	0.0356
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
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
267817 (current)	2021-07-30	cif/ Adding structures of 4518923 via cif-deposit CGI script.	4518923.cif