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Title: Materials Data on Ba2ZrS4 by Materials Project

Abstract

Ba2ZrS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.56 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.51 Å) and two longer (2.59 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Zr4+ atom to form distorted SBa5Zr octahedra that share corners with seventeen SBa5Zr octahedra, edges with eight equivalent SBa5Zr octahedra, and faces with four equivalent SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Zr4+ atoms to form distorted SBa4Zr2 octahedra that share corners with fourteen SBa5Zr octahedra, edges with two equivalent SBa4Zr2 octahedra, and faces with eight SBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

Publication Date:
Other Number(s):
mp-3813
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; Ba2ZrS4; Ba-S-Zr
OSTI Identifier:
1207475
DOI:
10.17188/1207475

Citation Formats

The Materials Project. Materials Data on Ba2ZrS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207475.
The Materials Project. Materials Data on Ba2ZrS4 by Materials Project. United States. doi:10.17188/1207475.
The Materials Project. 2020. "Materials Data on Ba2ZrS4 by Materials Project". United States. doi:10.17188/1207475. https://www.osti.gov/servlets/purl/1207475. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207475,
title = {Materials Data on Ba2ZrS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2ZrS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.56 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.51 Å) and two longer (2.59 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Zr4+ atom to form distorted SBa5Zr octahedra that share corners with seventeen SBa5Zr octahedra, edges with eight equivalent SBa5Zr octahedra, and faces with four equivalent SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Zr4+ atoms to form distorted SBa4Zr2 octahedra that share corners with fourteen SBa5Zr octahedra, edges with two equivalent SBa4Zr2 octahedra, and faces with eight SBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–54°.},
doi = {10.17188/1207475},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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