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Title: Materials Data on BP4(SI)3 by Materials Project

Abstract

BP4(SI)3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BP4(SI)3 clusters. B3- is bonded in a tetrahedral geometry to one P3+ and three I1- atoms. The B–P bond length is 1.97 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) B–I bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a tetrahedral geometry to one B3- and three S2- atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) P–S bond lengths. In the second P3+ site, P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. The S–P bond length is 2.11 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one B3- atom. In the second I1- site, I1- is bonded in a single-bond geometry tomore » one B3- atom.« less

Publication Date:
Other Number(s):
mp-1197482
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; BP4(SI)3; B-I-P-S
OSTI Identifier:
1759426
DOI:
https://doi.org/10.17188/1759426

Citation Formats

The Materials Project. Materials Data on BP4(SI)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759426.
The Materials Project. Materials Data on BP4(SI)3 by Materials Project. United States. doi:https://doi.org/10.17188/1759426
The Materials Project. 2020. "Materials Data on BP4(SI)3 by Materials Project". United States. doi:https://doi.org/10.17188/1759426. https://www.osti.gov/servlets/purl/1759426. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759426,
title = {Materials Data on BP4(SI)3 by Materials Project},
author = {The Materials Project},
abstractNote = {BP4(SI)3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BP4(SI)3 clusters. B3- is bonded in a tetrahedral geometry to one P3+ and three I1- atoms. The B–P bond length is 1.97 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) B–I bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a tetrahedral geometry to one B3- and three S2- atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) P–S bond lengths. In the second P3+ site, P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. The S–P bond length is 2.11 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one B3- atom. In the second I1- site, I1- is bonded in a single-bond geometry to one B3- atom.},
doi = {10.17188/1759426},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}