Crystallography Open Database

Information card for entry 4003855

Preview

Coordinates	4003855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As Na Sn
Calculated formula	As Na Sn
Title of publication	Computationally Guided Discovery of Axis-Dependent Conduction Polarity in NaSnAs Crystals
Authors of publication	Ochs, Andrew M.; Gorai, Prashun; Wang, Yaxian; Scudder, Michael R.; Koster, Karl; Moore, Curtis E.; Stevanovic, Vladan; Heremans, Joseph P.; Windl, Wolfgang; Toberer, Eric S.; Goldberger, Joshua E.
Journal of publication	Chemistry of Materials
Year of publication	2021
a	4.015 ± 0.0018 Å
b	4.015 ± 0.0018 Å
c	11.766 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	164.26 ± 0.13 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	3
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.635
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261003 (current)	2021-01-17	cif/ Adding structures of 4003855 via cif-deposit CGI script.	4003855.cif