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Title: Materials Data on WBr2 by Materials Project

Abstract

WBr2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.71 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are one shorter (2.58 Å) and four longer (2.66 Å) W–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent W2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one W2+ atom.

Publication Date:
Other Number(s):
mp-29498
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; WBr2; Br-W
OSTI Identifier:
1203971
DOI:
https://doi.org/10.17188/1203971

Citation Formats

The Materials Project. Materials Data on WBr2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203971.
The Materials Project. Materials Data on WBr2 by Materials Project. United States. doi:https://doi.org/10.17188/1203971
The Materials Project. 2020. "Materials Data on WBr2 by Materials Project". United States. doi:https://doi.org/10.17188/1203971. https://www.osti.gov/servlets/purl/1203971. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1203971,
title = {Materials Data on WBr2 by Materials Project},
author = {The Materials Project},
abstractNote = {WBr2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.71 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are one shorter (2.58 Å) and four longer (2.66 Å) W–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent W2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one W2+ atom.},
doi = {10.17188/1203971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}