Materials Data on Ba11Bi10 by Materials Project
Ba11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Bi atoms to form a mixture of distorted edge, face, and corner-sharing BaBi7 pentagonal bipyramids. There are a spread of Ba–Bi bond distances ranging from 3.56–4.05 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.81 Å) and four longer (4.04 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.59–3.88 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.41–4.23 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to seven Ba and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.
- 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:
- 1266486
- Report Number(s):
- mp-542293
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ba11(Cd4Bi7)2 by Materials Project
Materials Data on Ba21(Cd2Bi9)2 by Materials Project