Crystallography Open Database

Information card for entry 1568386

Preview

Coordinates	1568386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Se3 Sn Zr
Calculated formula	Se3 Sn Zr
SMILES	[Se]1[Sn]2[Se]3[Zr]41[Se]1[Zr]567([Se]4)[Se][Sn][Se]5[Sn]4[Se][Zr]5([Se]46)[Se][Zr]413([Se]57)[Se]2[Sn][Se]4
Title of publication	Synthesis and physical characteristics of narrow bandgap chalcogenide SnZrSe3
Authors of publication	Kondrotas, Rokas; Juskenas, Remigijus; Krotkus, Arunas; Pakstas, Vidas; Suchodolskis, Arturas; Mekys, Algirdas; Franckevicius, Marius; Talaikis, Martynas; Muska, Katri; Li, Xiaofeng; Kauk-Kuusik Marit; Kravtsov Victor
Journal of publication	Open Research Europe
Year of publication	2023
Journal volume	2
Journal issue	138
Pages of publication	1 - 12
a	9.5862 ± 0.0004 Å
b	3.84427 ± 0.0001 Å
c	14.3959 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	530.52 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0214
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
280831 (current)	2023-02-08	cif/ Adding structures of 1568386 via cif-deposit CGI script.	1568386.cif