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Title: Materials Data on Ba3Zr2S7 by Materials Project

Abstract

Ba3Zr2S7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.59 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four equivalent BaS12 cuboctahedra, faces with four equivalent BaS12 cuboctahedra, and faces with eight equivalent ZrS6 octahedra. There are eight shorter (3.54 Å) and four longer (3.56 Å) Ba–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent ZrS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom. In the third S2- site, S2- is bonded inmore » a 6-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-9179
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; Ba3Zr2S7; Ba-S-Zr
OSTI Identifier:
1313033
DOI:
https://doi.org/10.17188/1313033

Citation Formats

The Materials Project. Materials Data on Ba3Zr2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313033.
The Materials Project. Materials Data on Ba3Zr2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1313033
The Materials Project. 2020. "Materials Data on Ba3Zr2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1313033. https://www.osti.gov/servlets/purl/1313033. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1313033,
title = {Materials Data on Ba3Zr2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Zr2S7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.59 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four equivalent BaS12 cuboctahedra, faces with four equivalent BaS12 cuboctahedra, and faces with eight equivalent ZrS6 octahedra. There are eight shorter (3.54 Å) and four longer (3.56 Å) Ba–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent ZrS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1313033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}