Materials Data on Ta3PbS6 by Materials Project

Dataset · Sat Jul 18 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1195974· OSTI ID:1195974

The Materials Project

Ta3PbS6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Pb–S bond lengths are 2.95 Å. S2- is bonded in a 4-coordinate geometry to three Ta+3.33+ and one Pb2+ atom.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1195974
• Report Number(s): mp-20784
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ta3PbS6
Pb-S-Ta