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Title: Materials Data on TlW3Br7 by Materials Project

Abstract

W3TlBr7 crystallizes in the orthorhombic Pnnn 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 TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of W–Br bond distances ranging from 2.61–2.66 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.65 Å) and one longer (2.67 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 TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are fourmore » shorter (3.36 Å) and four longer (3.62 Å) Tl–Br bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.62 Å) Tl–Br bond lengths. In the third Tl1+ site, Tl1+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with six WBr5 square pyramids. There are a spread of Tl–Br bond distances ranging from 3.37–3.52 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Tl1+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one W2+ and two Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ and one Tl1+ atom. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one W2+ and two Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-530709
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; TlW3Br7; Br-Tl-W
OSTI Identifier:
1263255
DOI:
https://doi.org/10.17188/1263255

Citation Formats

The Materials Project. Materials Data on TlW3Br7 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1263255.
The Materials Project. Materials Data on TlW3Br7 by Materials Project. United States. doi:https://doi.org/10.17188/1263255
The Materials Project. 2014. "Materials Data on TlW3Br7 by Materials Project". United States. doi:https://doi.org/10.17188/1263255. https://www.osti.gov/servlets/purl/1263255. Pub date:Tue Sep 23 00:00:00 EDT 2014
@article{osti_1263255,
title = {Materials Data on TlW3Br7 by Materials Project},
author = {The Materials Project},
abstractNote = {W3TlBr7 crystallizes in the orthorhombic Pnnn 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 TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of W–Br bond distances ranging from 2.61–2.66 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.65 Å) and one longer (2.67 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 TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.36 Å) and four longer (3.62 Å) Tl–Br bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.62 Å) Tl–Br bond lengths. In the third Tl1+ site, Tl1+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with six WBr5 square pyramids. There are a spread of Tl–Br bond distances ranging from 3.37–3.52 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Tl1+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one W2+ and two Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ and one Tl1+ atom. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one W2+ and two Tl1+ atoms.},
doi = {10.17188/1263255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}