Materials Data on Na3B3H2O7 by Materials Project
Na3B3H2O7 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 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one B3+ atom.
- 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:
- 1287203
- Report Number(s):
- mp-720583
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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