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Title: Materials Data on PW6Cl17 by Materials Project

Abstract

W6Cl17P crystallizes in the orthorhombic Imm2 space group. The structure is one-dimensional and consists of two phosphine molecules and two W6Cl17 ribbons oriented in the (1, 0, 0) direction. In each W6Cl17 ribbon, there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.61 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.33–2.45 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.36–2.46 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W2+ atoms. In the fourth Cl1-more » site, Cl1- is bonded in a distorted L-shaped geometry to two W2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom.« less

Publication Date:
Other Number(s):
mp-1191628
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; PW6Cl17; Cl-P-W
OSTI Identifier:
1684449
DOI:
https://doi.org/10.17188/1684449

Citation Formats

The Materials Project. Materials Data on PW6Cl17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684449.
The Materials Project. Materials Data on PW6Cl17 by Materials Project. United States. doi:https://doi.org/10.17188/1684449
The Materials Project. 2020. "Materials Data on PW6Cl17 by Materials Project". United States. doi:https://doi.org/10.17188/1684449. https://www.osti.gov/servlets/purl/1684449. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1684449,
title = {Materials Data on PW6Cl17 by Materials Project},
author = {The Materials Project},
abstractNote = {W6Cl17P crystallizes in the orthorhombic Imm2 space group. The structure is one-dimensional and consists of two phosphine molecules and two W6Cl17 ribbons oriented in the (1, 0, 0) direction. In each W6Cl17 ribbon, there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.61 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.33–2.45 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.36–2.46 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W2+ atom.},
doi = {10.17188/1684449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}