Materials Data on Li3Co3TeO8 by Materials Project
Li3Co3TeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are four shorter (2.16 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are two shorter (1.92 Å) and four longer (2.15 Å) Co–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with six LiO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi2Co2Te square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two Co3+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with nine OLi2Co2Te square pyramids, edges with four equivalent OLi3Co3 octahedra, and edges with four OLi2Co2Te square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Co3+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with nine OLi2Co2Te square pyramids, edges with four equivalent OLi3Co3 octahedra, and edges with four equivalent OLi2Co2Te square 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:
- 1300999
- Report Number(s):
- mp-772004
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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