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Title: Materials Data on PCl5 by Materials Project

Abstract

PCl5 is Iron carbide-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PCl6 clusters and one P2Cl9 sheet oriented in the (0, 0, 1) direction. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. All P–Cl bond lengths are 2.17 Å. There are two 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 P2Cl9 sheet, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. There are four 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+ and one Cl1- atom. The Cl–Cl bond length is 3.36 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.50 Å. In the fourth Cl1- site, Cl1- is bonded in amore » 6-coordinate geometry to six Cl1- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-569410
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:
1275084
DOI:
10.17188/1275084

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275084.
Persson, Kristin, & Project, Materials. Materials Data on PCl5 by Materials Project. United States. doi:10.17188/1275084.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PCl5 by Materials Project". United States. doi:10.17188/1275084. https://www.osti.gov/servlets/purl/1275084. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1275084,
title = {Materials Data on PCl5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PCl5 is Iron carbide-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PCl6 clusters and one P2Cl9 sheet oriented in the (0, 0, 1) direction. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. All P–Cl bond lengths are 2.17 Å. There are two 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 P2Cl9 sheet, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. There are four 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+ and one Cl1- atom. The Cl–Cl bond length is 3.36 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.50 Å. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Cl1- atoms.},
doi = {10.17188/1275084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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