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Title: Materials Data on PW4Cl11 by Materials Project

Abstract

W4PCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W4PCl11 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 73°. The W–P bond length is 2.39 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. In the second W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 73°. The W–P bond length is 2.39 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.60 Å. P3- is bonded in a distorted single-bond geometry to four W+3.50+ and one Cl1- atom. The P–Cl bond length is 2.04 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. Inmore » the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P3- atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197519
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; PW4Cl11; Cl-P-W
OSTI Identifier:
1753328
DOI:
https://doi.org/10.17188/1753328

Citation Formats

The Materials Project. Materials Data on PW4Cl11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753328.
The Materials Project. Materials Data on PW4Cl11 by Materials Project. United States. doi:https://doi.org/10.17188/1753328
The Materials Project. 2020. "Materials Data on PW4Cl11 by Materials Project". United States. doi:https://doi.org/10.17188/1753328. https://www.osti.gov/servlets/purl/1753328. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1753328,
title = {Materials Data on PW4Cl11 by Materials Project},
author = {The Materials Project},
abstractNote = {W4PCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W4PCl11 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 73°. The W–P bond length is 2.39 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. In the second W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 73°. The W–P bond length is 2.39 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.60 Å. P3- is bonded in a distorted single-bond geometry to four W+3.50+ and one Cl1- atom. The P–Cl bond length is 2.04 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P3- atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms.},
doi = {10.17188/1753328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}