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Title: Materials Data on TlPb2Br5 by Materials Project

Abstract

TlPb2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–3.91 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.06–3.55 Å. In the second Pb2+ site, Pb2+ is bonded to seven Br1- atoms to form distorted edge-sharing PbBr7 pentagonal bipyramids. There are a spread of Pb–Br bond distances ranging from 3.03–3.28 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl2Pb2 trigonal pyramids that share corners with six BrTl2Pb3 square pyramids, corners with six BrTl2Pb2 trigonal pyramids, edges with three BrTl2Pb3 square pyramids, and an edgeedge with one BrTl2Pb2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three Pb2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted BrTl2Pb3 square pyramids thatmore » share corners with eight BrTl2Pb3 square pyramids, corners with four BrTl2Pb2 trigonal pyramids, an edgeedge with one BrTl2Pb3 square pyramid, edges with four BrPb4 trigonal pyramids, and a faceface with one BrTl2Pb3 square pyramid. In the fourth Br1- site, Br1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted BrTl2Pb3 square pyramids that share corners with four equivalent BrTl2Pb3 square pyramids, corners with eight BrTl2Pb2 trigonal pyramids, edges with three BrTl2Pb3 square pyramids, edges with two BrTl2Pb2 trigonal pyramids, and a faceface with one BrTl2Pb3 square pyramid. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted BrPb4 trigonal pyramids that share corners with six BrTl2Pb3 square pyramids, corners with six BrTl2Pb2 trigonal pyramids, edges with three BrTl2Pb3 square pyramids, and an edgeedge with one BrPb4 trigonal pyramid.« less

Authors:
Publication Date:
Other Number(s):
mp-1208111
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; TlPb2Br5; Br-Pb-Tl
OSTI Identifier:
1736356
DOI:
https://doi.org/10.17188/1736356

Citation Formats

The Materials Project. Materials Data on TlPb2Br5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1736356.
The Materials Project. Materials Data on TlPb2Br5 by Materials Project. United States. doi:https://doi.org/10.17188/1736356
The Materials Project. 2020. "Materials Data on TlPb2Br5 by Materials Project". United States. doi:https://doi.org/10.17188/1736356. https://www.osti.gov/servlets/purl/1736356. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1736356,
title = {Materials Data on TlPb2Br5 by Materials Project},
author = {The Materials Project},
abstractNote = {TlPb2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–3.91 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.06–3.55 Å. In the second Pb2+ site, Pb2+ is bonded to seven Br1- atoms to form distorted edge-sharing PbBr7 pentagonal bipyramids. There are a spread of Pb–Br bond distances ranging from 3.03–3.28 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl2Pb2 trigonal pyramids that share corners with six BrTl2Pb3 square pyramids, corners with six BrTl2Pb2 trigonal pyramids, edges with three BrTl2Pb3 square pyramids, and an edgeedge with one BrTl2Pb2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three Pb2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted BrTl2Pb3 square pyramids that share corners with eight BrTl2Pb3 square pyramids, corners with four BrTl2Pb2 trigonal pyramids, an edgeedge with one BrTl2Pb3 square pyramid, edges with four BrPb4 trigonal pyramids, and a faceface with one BrTl2Pb3 square pyramid. In the fourth Br1- site, Br1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted BrTl2Pb3 square pyramids that share corners with four equivalent BrTl2Pb3 square pyramids, corners with eight BrTl2Pb2 trigonal pyramids, edges with three BrTl2Pb3 square pyramids, edges with two BrTl2Pb2 trigonal pyramids, and a faceface with one BrTl2Pb3 square pyramid. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted BrPb4 trigonal pyramids that share corners with six BrTl2Pb3 square pyramids, corners with six BrTl2Pb2 trigonal pyramids, edges with three BrTl2Pb3 square pyramids, and an edgeedge with one BrPb4 trigonal pyramid.},
doi = {10.17188/1736356},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}