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 4-coordinate geometry to four equivalent O2- and one Br1- atom. There are two shorter (2.61 Å) and two longer (2.62 Å) Ba–O bond lengths. The Ba–Br bond length is 3.57 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Br1- atoms. Both Ba–O bond lengths are 2.42 Å. There are one shorter (3.37 Å) and one longer (3.43 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Ba–O bond lengths are 2.48 Å. There are a spread of Ba–Br bond distances ranging from 3.46–3.69 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-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 3-coordinate geometry to three 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:
- 1290668
- Report Number(s):
- mp-756942
- 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