Materials Data on Li6CaCeO6 by Materials Project
Li6CaCeO6 crystallizes in the trigonal P-3c1 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 LiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent CeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent CeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CeO6 octahedra, and edges with six LiO4 tetrahedra. All Ca–O bond lengths are 2.38 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CeO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Ca–O bond lengths are 2.38 Å. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three CaO6 octahedra, and edges with six LiO4 tetrahedra. All Ce–O bond lengths are 2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Ca2+, and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OLi4CaCe pentagonal pyramids. In the second O2- site, O2- is bonded to four Li1+, one Ca2+, and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OLi4CaCe pentagonal pyramids. In the third O2- site, O2- is bonded to four Li1+, one Ca2+, and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OLi4CaCe pentagonal pyramids.
- 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:
- 1269279
- Report Number(s):
- mp-556301
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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