DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on P3BrCl14 by Materials Project

Abstract

PCl6P2BrCl8 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of two PCl6 clusters and one P2BrCl8 framework. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.16 Å) and four longer (2.17 Å) P–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the P2BrCl8 framework, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. Br1- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.59 Å) and four longer (3.61 Å) Br–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom.

Authors:
Publication Date:
Other Number(s):
mp-29033
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; P3BrCl14; Br-Cl-P
OSTI Identifier:
1203076
DOI:
https://doi.org/10.17188/1203076

Citation Formats

The Materials Project. Materials Data on P3BrCl14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203076.
The Materials Project. Materials Data on P3BrCl14 by Materials Project. United States. doi:https://doi.org/10.17188/1203076
The Materials Project. 2020. "Materials Data on P3BrCl14 by Materials Project". United States. doi:https://doi.org/10.17188/1203076. https://www.osti.gov/servlets/purl/1203076. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203076,
title = {Materials Data on P3BrCl14 by Materials Project},
author = {The Materials Project},
abstractNote = {PCl6P2BrCl8 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of two PCl6 clusters and one P2BrCl8 framework. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.16 Å) and four longer (2.17 Å) P–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the P2BrCl8 framework, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. Br1- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.59 Å) and four longer (3.61 Å) Br–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom.},
doi = {10.17188/1203076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}