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Title: Materials Data on Ca(BS2)2 by Materials Project

Abstract

CaB2S4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.40 Å. In the second Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve equivalent BS4 tetrahedra and edges with six equivalent BS4 tetrahedra. There are six shorter (3.25 Å) and six longer (3.27 Å) Ca–S bond lengths. B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two equivalent CaS12 cuboctahedra, corners with four equivalent BS4 tetrahedra, and an edgeedge with one CaS12 cuboctahedra. There are a spread of B–S bond distances ranging from 1.92–1.97 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent B3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-30958
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; Ca(BS2)2; B-Ca-S
OSTI Identifier:
1205296
DOI:
https://doi.org/10.17188/1205296

Citation Formats

The Materials Project. Materials Data on Ca(BS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205296.
The Materials Project. Materials Data on Ca(BS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1205296
The Materials Project. 2020. "Materials Data on Ca(BS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1205296. https://www.osti.gov/servlets/purl/1205296. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1205296,
title = {Materials Data on Ca(BS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB2S4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.40 Å. In the second Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve equivalent BS4 tetrahedra and edges with six equivalent BS4 tetrahedra. There are six shorter (3.25 Å) and six longer (3.27 Å) Ca–S bond lengths. B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two equivalent CaS12 cuboctahedra, corners with four equivalent BS4 tetrahedra, and an edgeedge with one CaS12 cuboctahedra. There are a spread of B–S bond distances ranging from 1.92–1.97 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent B3+ atoms.},
doi = {10.17188/1205296},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}