Materials Data on Ta3(BiS3)2 by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1267881· OSTI ID:1267881

The Materials Project

Ta3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two shorter (2.47 Å) and four longer (2.48 Å) Ta–S bond lengths. Bi1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Bi–S bond lengths are 2.86 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta+3.33+ and one Bi1+ 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: 1267881
• Report Number(s): mp-554389
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ta3(BiS3)2
Bi-S-Ta