Materials Data on TlPb2Cl5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1201484· OSTI ID:1201484

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1201484
• Report Number(s): mp-27283
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Pb-Tl
TlPb2Cl5
crystal structure