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Title: Materials Data on Ba3Zr2S7 by Materials Project

Abstract

Ba3Zr2S7 crystallizes in the orthorhombic Cccm 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 3.13–3.81 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 a spread of Ba–S bond distances ranging from 3.51–3.58 Å. 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 0–7°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded to four Ba2+more » and two equivalent Zr4+ atoms to form a mixture of distorted face and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom.« less

Publication Date:
Other Number(s):
mp-554172
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; Ba3Zr2S7; Ba-S-Zr
OSTI Identifier:
1267778
DOI:
10.17188/1267778

Citation Formats

The Materials Project. Materials Data on Ba3Zr2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267778.
The Materials Project. Materials Data on Ba3Zr2S7 by Materials Project. United States. doi:10.17188/1267778.
The Materials Project. 2020. "Materials Data on Ba3Zr2S7 by Materials Project". United States. doi:10.17188/1267778. https://www.osti.gov/servlets/purl/1267778. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1267778,
title = {Materials Data on Ba3Zr2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Zr2S7 crystallizes in the orthorhombic Cccm 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 3.13–3.81 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 a spread of Ba–S bond distances ranging from 3.51–3.58 Å. 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 0–7°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded to four Ba2+ and two equivalent Zr4+ atoms to form a mixture of distorted face and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom.},
doi = {10.17188/1267778},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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