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Title: Materials Data on Zr2SN2 by Materials Project

Abstract

Zr2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are three shorter (2.15 Å) and one longer (2.20 Å) Zr–N bond lengths. All Zr–S bond lengths are 2.84 Å. N3- is bonded to four equivalent Zr4+ atoms to form NZr4 tetrahedra that share corners with six equivalent SZr6 octahedra, corners with six equivalent NZr4 tetrahedra, edges with three equivalent SZr6 octahedra, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–48°. S2- is bonded to six equivalent Zr4+ atoms to form distorted SZr6 octahedra that share corners with twelve equivalent NZr4 tetrahedra, edges with six equivalent SZr6 octahedra, and edges with six equivalent NZr4 tetrahedra.

Authors:
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1267620
Report Number(s):
mp-553875
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Zr2SN2; N-S-Zr

Citation Formats

The Materials Project. Materials Data on Zr2SN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267620.
The Materials Project. Materials Data on Zr2SN2 by Materials Project. United States. https://doi.org/10.17188/1267620
The Materials Project. 2020. "Materials Data on Zr2SN2 by Materials Project". United States. https://doi.org/10.17188/1267620. https://www.osti.gov/servlets/purl/1267620.
@article{osti_1267620,
title = {Materials Data on Zr2SN2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are three shorter (2.15 Å) and one longer (2.20 Å) Zr–N bond lengths. All Zr–S bond lengths are 2.84 Å. N3- is bonded to four equivalent Zr4+ atoms to form NZr4 tetrahedra that share corners with six equivalent SZr6 octahedra, corners with six equivalent NZr4 tetrahedra, edges with three equivalent SZr6 octahedra, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–48°. S2- is bonded to six equivalent Zr4+ atoms to form distorted SZr6 octahedra that share corners with twelve equivalent NZr4 tetrahedra, edges with six equivalent SZr6 octahedra, and edges with six equivalent NZr4 tetrahedra.},
doi = {10.17188/1267620},
url = {https://www.osti.gov/biblio/1267620}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}