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Title: Materials Data on BiPS4 by Materials Project

Abstract

BiPS4 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–3.29 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.79–3.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. All P–S bond lengths are 2.06 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Bi3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fourthmore » S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-27133
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; BiPS4; Bi-P-S
OSTI Identifier:
1201319
DOI:
https://doi.org/10.17188/1201319

Citation Formats

The Materials Project. Materials Data on BiPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201319.
The Materials Project. Materials Data on BiPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1201319
The Materials Project. 2020. "Materials Data on BiPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1201319. https://www.osti.gov/servlets/purl/1201319. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1201319,
title = {Materials Data on BiPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {BiPS4 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–3.29 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.79–3.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. All P–S bond lengths are 2.06 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Bi3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom.},
doi = {10.17188/1201319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}