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Title: Materials Data on Zr2S by Materials Project

Abstract

Zr2S crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four S atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Zr–S bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to five S atoms. There are four shorter (2.68 Å) and one longer (3.28 Å) Zr–S bond lengths. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.66 Å) and one longer (2.77 Å) Zr–S bond lengths. In the fourth Zr site, Zr is bonded in a T-shaped geometry to three S atoms. There are a spread of Zr–S bond distances ranging from 2.73–2.85 Å. In the fifth Zr site, Zr is bonded to five S atoms to form distorted edge-sharing ZrS5 trigonal bipyramids. There are one shorter (2.65 Å) and four longer (2.69 Å) Zr–S bond lengths. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Zr–S bond distances ranging from 2.63–2.99 Å. Theremore » are three inequivalent S sites. In the first S site, S is bonded to seven Zr atoms to form distorted edge-sharing SZr7 pentagonal bipyramids. In the second S site, S is bonded in a 8-coordinate geometry to eight Zr atoms. In the third S site, S is bonded in a 9-coordinate geometry to nine Zr atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197374
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr2S; S-Zr
OSTI Identifier:
1748540
DOI:
https://doi.org/10.17188/1748540

Citation Formats

The Materials Project. Materials Data on Zr2S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748540.
The Materials Project. Materials Data on Zr2S by Materials Project. United States. doi:https://doi.org/10.17188/1748540
The Materials Project. 2020. "Materials Data on Zr2S by Materials Project". United States. doi:https://doi.org/10.17188/1748540. https://www.osti.gov/servlets/purl/1748540. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1748540,
title = {Materials Data on Zr2S by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2S crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four S atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Zr–S bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to five S atoms. There are four shorter (2.68 Å) and one longer (3.28 Å) Zr–S bond lengths. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.66 Å) and one longer (2.77 Å) Zr–S bond lengths. In the fourth Zr site, Zr is bonded in a T-shaped geometry to three S atoms. There are a spread of Zr–S bond distances ranging from 2.73–2.85 Å. In the fifth Zr site, Zr is bonded to five S atoms to form distorted edge-sharing ZrS5 trigonal bipyramids. There are one shorter (2.65 Å) and four longer (2.69 Å) Zr–S bond lengths. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Zr–S bond distances ranging from 2.63–2.99 Å. There are three inequivalent S sites. In the first S site, S is bonded to seven Zr atoms to form distorted edge-sharing SZr7 pentagonal bipyramids. In the second S site, S is bonded in a 8-coordinate geometry to eight Zr atoms. In the third S site, S is bonded in a 9-coordinate geometry to nine Zr atoms.},
doi = {10.17188/1748540},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}