Materials Data on Li6Zr2O7 by Materials Project
Li6Zr2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent ZrO6 octahedra, corners with six LiO5 square pyramids, edges with three equivalent ZrO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent ZrO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent ZrO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one ZrO6 octahedra, and edges with eleven LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Zr–O bond distances ranging from 2.06–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form OLi4Zr2 octahedra that share corners with six OLi5Zr octahedra and edges with ten OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. In the fourth O2- site, O2- is bonded to five Li1+ and one Zr4+ atom to form a mixture of corner and edge-sharing OLi5Zr octahedra. The corner-sharing octahedra tilt angles range from 4–19°.
- 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:
- 1266097
- Report Number(s):
- mp-5418
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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