Materials Data on Ba3(BrO)2 by Materials Project
Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Ba–O bond lengths are 2.45 Å. There are a spread of Ba–Br bond distances ranging from 3.42–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Ba–O bond lengths. There are two shorter (3.80 Å) and one longer (3.87 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Ba–O bond lengths are 2.40 Å. There are a spread of Ba–Br bond distances ranging from 3.53–3.97 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms.
- 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:
- 1300330
- Report Number(s):
- mp-771161
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ba3(BrO)2 by Materials Project
Materials Data on Ba3(BrO)2 by Materials Project