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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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-553875
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr2SN2; N-S-Zr
OSTI Identifier:
1267620
DOI:
10.17188/1267620

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2SN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267620.
Persson, Kristin, & Project, Materials. Materials Data on Zr2SN2 by Materials Project. United States. doi:10.17188/1267620.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr2SN2 by Materials Project". United States. doi:10.17188/1267620. https://www.osti.gov/servlets/purl/1267620. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267620,
title = {Materials Data on Zr2SN2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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