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Title: Materials Data on ZrSnS3 by Materials Project

Abstract

ZrSnS3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two ZrSnS3 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. Sn2+ is bonded in a 4-coordinate geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.72 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Sn2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent Sn2+ atoms.

Publication Date:
Other Number(s):
mp-17324
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; ZrSnS3; S-Sn-Zr
OSTI Identifier:
1192450
DOI:
https://doi.org/10.17188/1192450

Citation Formats

The Materials Project. Materials Data on ZrSnS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192450.
The Materials Project. Materials Data on ZrSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1192450
The Materials Project. 2020. "Materials Data on ZrSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1192450. https://www.osti.gov/servlets/purl/1192450. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1192450,
title = {Materials Data on ZrSnS3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrSnS3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two ZrSnS3 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. Sn2+ is bonded in a 4-coordinate geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.72 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Sn2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent Sn2+ atoms.},
doi = {10.17188/1192450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}