Materials Data on TlSbPbS3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1732394· OSTI ID:1732394

TlPbSbS3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TlPbSbS3 sheet oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.61 Å. Pb2+ is bonded to five S2- atoms to form PbS5 square pyramids that share corners with four equivalent PbS5 square pyramids, edges with four equivalent SbS6 octahedra, and edges with four equivalent PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.80–3.06 Å. Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with four equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sb–S bond distances ranging from 2.45–3.20 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Tl1+, one Pb2+, and four equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent Pb2+ and one Sb3+ atom to form a mixture of edge and corner-sharing SSbPb4 square pyramids.

• 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: 1732394
• Report Number(s): mp-1216816
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pb-S-Sb-Tl
TlSbPbS3
crystal structure