Materials Data on CsNa2Be6(BO3)5 by Materials Project
CsNa2Be6(BO3)5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.34 Å. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.68 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.53–1.69 Å. There are three inequivalent B3+ sites. In the first 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 1.36–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Na1+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+, two equivalent Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, two Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, two Be2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one Be2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Be2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two Be2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ 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:
- 1311605
- Report Number(s):
- mp-866613
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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