Materials Data on TlCuAs2PbS5 by Materials Project

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

DOI:https://doi.org/10.17188/1664985· OSTI ID:1664985

CuTlPbAs2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form distorted edge-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.26–2.94 Å. Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.04–3.92 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.53 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.32 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+, two equivalent Pb2+, and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+, two equivalent Tl1+, one Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Cu1+, two equivalent Tl1+, one Pb2+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one Cu1+, two equivalent Tl1+, two equivalent Pb2+, and one As3+ atom.

• 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: 1664985
• Report Number(s): mp-1208124
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cu-Pb-S-Tl
TlCuAs2PbS5
crystal structure