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Title: Materials Data on Bi(WBr3)3 by Materials Project

Abstract

Bi(WBr3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Br bond distances ranging from 2.62–2.68 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.64 Å) and four longer (2.65 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of W–Br bond distances ranging from 2.63–2.68 Å. Bi3+ is bonded to six Br1- atoms to form distorted BiBr6 octahedra that share corners with three WBr5 square pyramids and an edgeedge with one BiBr6 octahedra.more » There are a spread of Bi–Br bond distances ranging from 2.66–3.28 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the fifth Br1- site, Br1- is bonded in a 9-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eighth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the ninth Br1- site, Br1- is bonded in a 9-coordinate geometry to three W2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198859
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; Bi(WBr3)3; Bi-Br-W
OSTI Identifier:
1666567
DOI:
https://doi.org/10.17188/1666567

Citation Formats

The Materials Project. Materials Data on Bi(WBr3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666567.
The Materials Project. Materials Data on Bi(WBr3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1666567
The Materials Project. 2020. "Materials Data on Bi(WBr3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1666567. https://www.osti.gov/servlets/purl/1666567. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1666567,
title = {Materials Data on Bi(WBr3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi(WBr3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Br bond distances ranging from 2.62–2.68 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.64 Å) and four longer (2.65 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of W–Br bond distances ranging from 2.63–2.68 Å. Bi3+ is bonded to six Br1- atoms to form distorted BiBr6 octahedra that share corners with three WBr5 square pyramids and an edgeedge with one BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.66–3.28 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the fifth Br1- site, Br1- is bonded in a 9-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eighth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the ninth Br1- site, Br1- is bonded in a 9-coordinate geometry to three W2+ atoms.},
doi = {10.17188/1666567},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}