Materials Data on NaSi3BO8 by Materials Project
NaBSi3O8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NaBSi3O8 clusters. Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.85–2.36 Å. B3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.34 Å) and one longer (1.63 Å) B–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 0.88–2.00 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.72 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.19 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ 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:
- 1284999
- Report Number(s):
- mp-696416
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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