Materials Data on Li3PrSb2 by Materials Project
PrLi3Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six equivalent PrSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent PrSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.76 Å) and one longer (2.88 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent PrSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent PrSb6 octahedra, and faces with six equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.22 Å. Pr3+ is bonded to six equivalent Sb3- atoms to form PrSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent PrSb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Pr–Sb bond lengths are 3.27 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Pr3+ atoms.
- 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:
- 1350292
- Report Number(s):
- mp-1018779
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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