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Title: Materials Data on PCl5 by Materials Project

Abstract

PCl5 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two PCl6 clusters. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of P–Cl bond distances ranging from 2.16–2.20 Å. 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.

Publication Date:
Other Number(s):
mp-23228
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; PCl5; Cl-P
OSTI Identifier:
1199347
DOI:
https://doi.org/10.17188/1199347

Citation Formats

The Materials Project. Materials Data on PCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199347.
The Materials Project. Materials Data on PCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1199347
The Materials Project. 2020. "Materials Data on PCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1199347. https://www.osti.gov/servlets/purl/1199347. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1199347,
title = {Materials Data on PCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {PCl5 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two PCl6 clusters. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of P–Cl bond distances ranging from 2.16–2.20 Å. 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.},
doi = {10.17188/1199347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}