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Title: Materials Data on W2C7Br4O7 by Materials Project

Abstract

(WBr2)2(CO)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight formaldehyde molecules and four WBr2 clusters. In each WBr2 cluster, there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (2.71 Å) and one longer (2.74 Å) W–Br bond lengths. In the second W6+ site, W6+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of W–Br bond distances ranging from 2.69–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W6+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one W6+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-650538
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; W2C7Br4O7; Br-C-O-W
OSTI Identifier:
1280988
DOI:
10.17188/1280988

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on W2C7Br4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280988.
Persson, Kristin, & Project, Materials. Materials Data on W2C7Br4O7 by Materials Project. United States. doi:10.17188/1280988.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on W2C7Br4O7 by Materials Project". United States. doi:10.17188/1280988. https://www.osti.gov/servlets/purl/1280988. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280988,
title = {Materials Data on W2C7Br4O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(WBr2)2(CO)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight formaldehyde molecules and four WBr2 clusters. In each WBr2 cluster, there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (2.71 Å) and one longer (2.74 Å) W–Br bond lengths. In the second W6+ site, W6+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of W–Br bond distances ranging from 2.69–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W6+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one W6+ atom.},
doi = {10.17188/1280988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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