Materials Data on CsLi5(BO3)2 by Materials Project
CsLi5(BO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to four equivalent Li1+ and ten O2- atoms. There are two shorter (3.27 Å) and two longer (3.37 Å) Cs–Li bond lengths. There are a spread of Cs–O bond distances ranging from 3.26–3.79 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Cs1+ and four O2- atoms to form a mixture of distorted face, edge, and corner-sharing LiCs2O4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, 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:
- 1268618
- Report Number(s):
- mp-555082
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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