Materials Data on TlAgAs2PbS5 by Materials Project

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

DOI:https://doi.org/10.17188/1283373· OSTI ID:1283373

AgTlPbAs2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.60 Å. Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–4.00 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.36 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 two shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.35 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two equivalent Tl1+, one Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ag1+, one Tl1+, two equivalent Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ag1+, two equivalent Tl1+, one Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+, two equivalent Pb2+, and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, 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: 1283373
• Report Number(s): mp-677611
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-As-Pb-S-Tl
TlAgAs2PbS5
crystal structure