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Title: Materials Data on Ba2CdS3 by Materials Project

Abstract

Ba2CdS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.52 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, edges with two equivalent BaS7 pentagonal bipyramids, edges with four equivalent CdS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and edges with four equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.55–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the second S2- site, S2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa5Cd octahedra. The corner-sharingmore » octahedra tilt angles range from 53–56°. In the third S2- site, S2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 22–56°.« less

Publication Date:
Other Number(s):
mp-18309
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; Ba2CdS3; Ba-Cd-S
OSTI Identifier:
1193046
DOI:
https://doi.org/10.17188/1193046

Citation Formats

The Materials Project. Materials Data on Ba2CdS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193046.
The Materials Project. Materials Data on Ba2CdS3 by Materials Project. United States. doi:https://doi.org/10.17188/1193046
The Materials Project. 2020. "Materials Data on Ba2CdS3 by Materials Project". United States. doi:https://doi.org/10.17188/1193046. https://www.osti.gov/servlets/purl/1193046. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1193046,
title = {Materials Data on Ba2CdS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CdS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.52 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, edges with two equivalent BaS7 pentagonal bipyramids, edges with four equivalent CdS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and edges with four equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.55–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the second S2- site, S2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 53–56°. In the third S2- site, S2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 22–56°.},
doi = {10.17188/1193046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}