Materials Data on BaYBr5 by Materials Project
BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.85 Å. Y3+ is bonded to six Br1- atoms to form distorted edge-sharing YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.71–2.97 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ 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:
- 1304457
- Report Number(s):
- mp-776795
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on BaYBr5 by Materials Project
Materials Data on BaYBr5 by Materials Project