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Title: Materials Data on W2Br5 by Materials Project

Abstract

W2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one W2Br5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.52–2.74 Å. In the second W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the third W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the fourth W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.58–2.85 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the second Br1- site, Br1- ismore » bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two W+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 12-coordinate geometry to three W+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one W+2.50+ atom. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to two W+2.50+ atoms. In the eighth Br1- site, Br1- is bonded in a water-like geometry to two equivalent W+2.50+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the tenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two W+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1197907
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; W2Br5; Br-W
OSTI Identifier:
1729296
DOI:
https://doi.org/10.17188/1729296

Citation Formats

The Materials Project. Materials Data on W2Br5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729296.
The Materials Project. Materials Data on W2Br5 by Materials Project. United States. doi:https://doi.org/10.17188/1729296
The Materials Project. 2020. "Materials Data on W2Br5 by Materials Project". United States. doi:https://doi.org/10.17188/1729296. https://www.osti.gov/servlets/purl/1729296. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1729296,
title = {Materials Data on W2Br5 by Materials Project},
author = {The Materials Project},
abstractNote = {W2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one W2Br5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.52–2.74 Å. In the second W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the third W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the fourth W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.58–2.85 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two W+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 12-coordinate geometry to three W+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one W+2.50+ atom. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to two W+2.50+ atoms. In the eighth Br1- site, Br1- is bonded in a water-like geometry to two equivalent W+2.50+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the tenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two W+2.50+ atoms.},
doi = {10.17188/1729296},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}