Materials Data on BaTeS3 by Materials Project

Dataset · Thu Jul 23 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1201717· OSTI ID:1201717

The Materials Project

BaTeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.31–3.65 Å. Te4+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Te–S bond distances ranging from 2.39–3.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and two equivalent Te4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and one Te4+ 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: 1201717
• Report Number(s): mp-27499
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BaTeS3
Ba-S-Te