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Title: Materials Data on TlPb2Cl5 by Materials Project

Abstract

TlPb2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.24–3.93 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.92–3.48 Å. In the second Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.90–3.20 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted ClTl2Pb3 trigonal bipyramids that share corners with eight ClTl2Pb3 trigonal bipyramids, corners with two equivalent ClPb4 trigonal pyramids, an edgeedge with one ClTl2Pb3 trigonal bipyramid, edges with two equivalent ClPb4 trigonal pyramids, and a faceface with one ClTl2Pb3 trigonal bipyramid. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalentmore » Tl1+ and two equivalent Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded to four Pb2+ atoms to form distorted ClPb4 trigonal pyramids that share corners with six ClTl2Pb3 trigonal bipyramids, corners with two equivalent ClPb4 trigonal pyramids, edges with three ClTl2Pb3 trigonal bipyramids, and an edgeedge with one ClPb4 trigonal pyramid. In the fifth Cl1- site, Cl1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted ClTl2Pb3 trigonal bipyramids that share corners with four equivalent ClTl2Pb3 trigonal bipyramids, corners with four equivalent ClPb4 trigonal pyramids, edges with three ClTl2Pb3 trigonal bipyramids, an edgeedge with one ClPb4 trigonal pyramid, and a faceface with one ClTl2Pb3 trigonal bipyramid.« less

Publication Date:
Other Number(s):
mp-27283
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; TlPb2Cl5; Cl-Pb-Tl
OSTI Identifier:
1201484
DOI:
https://doi.org/10.17188/1201484

Citation Formats

The Materials Project. Materials Data on TlPb2Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201484.
The Materials Project. Materials Data on TlPb2Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1201484
The Materials Project. 2020. "Materials Data on TlPb2Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1201484. https://www.osti.gov/servlets/purl/1201484. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201484,
title = {Materials Data on TlPb2Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {TlPb2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.24–3.93 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.92–3.48 Å. In the second Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.90–3.20 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted ClTl2Pb3 trigonal bipyramids that share corners with eight ClTl2Pb3 trigonal bipyramids, corners with two equivalent ClPb4 trigonal pyramids, an edgeedge with one ClTl2Pb3 trigonal bipyramid, edges with two equivalent ClPb4 trigonal pyramids, and a faceface with one ClTl2Pb3 trigonal bipyramid. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Tl1+ and two equivalent Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded to four Pb2+ atoms to form distorted ClPb4 trigonal pyramids that share corners with six ClTl2Pb3 trigonal bipyramids, corners with two equivalent ClPb4 trigonal pyramids, edges with three ClTl2Pb3 trigonal bipyramids, and an edgeedge with one ClPb4 trigonal pyramid. In the fifth Cl1- site, Cl1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted ClTl2Pb3 trigonal bipyramids that share corners with four equivalent ClTl2Pb3 trigonal bipyramids, corners with four equivalent ClPb4 trigonal pyramids, edges with three ClTl2Pb3 trigonal bipyramids, an edgeedge with one ClPb4 trigonal pyramid, and a faceface with one ClTl2Pb3 trigonal bipyramid.},
doi = {10.17188/1201484},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}