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Title: Materials Data on CaZrS3 by Materials Project

Abstract

CaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.42 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.56 Å) and two longer (2.58 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form distorted corner-sharing SCa2Zr2 trigonal pyramids.

Publication Date:
Other Number(s):
mp-7781
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; CaZrS3; Ca-S-Zr
OSTI Identifier:
1305453
DOI:
10.17188/1305453

Citation Formats

The Materials Project. Materials Data on CaZrS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305453.
The Materials Project. Materials Data on CaZrS3 by Materials Project. United States. doi:10.17188/1305453.
The Materials Project. 2020. "Materials Data on CaZrS3 by Materials Project". United States. doi:10.17188/1305453. https://www.osti.gov/servlets/purl/1305453. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1305453,
title = {Materials Data on CaZrS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.42 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.56 Å) and two longer (2.58 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form distorted corner-sharing SCa2Zr2 trigonal pyramids.},
doi = {10.17188/1305453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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