Materials Data on Na2BHO3 by Materials Project
Abstract
Na2BHO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Na–H bond lengths are 2.45 Å. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Na–H bond lengths are 2.57 Å. There are a spread of Na–O bond distances ranging from 2.37–2.64 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.45 Å) B–O bond length. H1+ is bonded in a distorted linear geometry to four Na1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one B3+ atom. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556125
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Na2BHO3; B-H-Na-O
- OSTI Identifier:
- 1183677
- DOI:
- https://doi.org/10.17188/1183677
Citation Formats
The Materials Project. Materials Data on Na2BHO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1183677.
The Materials Project. Materials Data on Na2BHO3 by Materials Project. United States. doi:https://doi.org/10.17188/1183677
The Materials Project. 2020.
"Materials Data on Na2BHO3 by Materials Project". United States. doi:https://doi.org/10.17188/1183677. https://www.osti.gov/servlets/purl/1183677. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1183677,
title = {Materials Data on Na2BHO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2BHO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Na–H bond lengths are 2.45 Å. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Na–H bond lengths are 2.57 Å. There are a spread of Na–O bond distances ranging from 2.37–2.64 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.45 Å) B–O bond length. H1+ is bonded in a distorted linear geometry to four Na1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one B3+, and one H1+ atom.},
doi = {10.17188/1183677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}