Materials Data on Li(BiO2)3 by Materials Project
Li(BiO2)3 is Ilmenite-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and edges with three equivalent BiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.09 Å) and three longer (2.70 Å) Li–O bond lengths. There are two inequivalent Bi+3.67+ sites. In the first Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent BiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the second Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.37–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Bi+3.67+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Bi+3.67+ atoms to form distorted corner-sharing OLiBi3 tetrahedra.
- 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:
- 1298580
- Report Number(s):
- mp-768971
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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