Materials Data on BaBSbS4 by Materials Project
BaBSbS4 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 3.21–3.48 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.82 Å) B–S bond length. Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.56 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B3+ atom. In the second S2- site, S2- is bonded to three equivalent Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SBa3Sb trigonal pyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one B3+, and one Sb3+ 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:
- 1311546
- Report Number(s):
- mp-866301
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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