Materials Data on Li7BiO6 by Materials Project
Li7BiO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent BiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.54 Å) Li–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.18 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ 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:
- 1289232
- Report Number(s):
- mp-754060
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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