Materials Data on BaSb2 by Materials Project
BaSb2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–4.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–4.08 Å. There are six inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the fourth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the fifth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb1- atoms. In the sixth Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Sb1- atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1197266
- Report Number(s):
- mp-2196
- Country of Publication:
- United States
- Language:
- English
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