Materials Data on BaH5BrO3 by Materials Project
BaH5O3Br crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaH5O3Br sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.82 Å. There are one shorter (3.36 Å) and four longer (3.47 Å) Ba–Br bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five H1+ atoms. Br1- is bonded in a 5-coordinate geometry to five equivalent 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:
- 1280215
- Report Number(s):
- mp-642844
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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