Materials Data on NaH6BrO5 by Materials Project
NaH6O5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaH6O5Br sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H+0.67+, and one Br5+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.77 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.67+ atoms. Br5+ is bonded in a water-like geometry to two O2- 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:
- 1262347
- Report Number(s):
- mp-505179
- Country of Publication:
- United States
- Language:
- English
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