Materials Data on Li3B8O15 by Materials Project
Li3B8O15 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.06 Å) Li–O bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.62 Å. In the third B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Li and three B atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two equivalent B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Li and one B atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li and two B 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:
- 1708114
- Report Number(s):
- mp-1203033
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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