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Title: Materials Data on Li3CeSb2 by Materials Project

Abstract

CeLi3Sb2 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 CeSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent CeSb6 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 (2.87 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 CeSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent CeSb6 octahedra, and faces with six equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.21 Å. Ce3+ is bonded to six equivalent Sb3- atoms to form CeSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent CeSb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and facesmore » with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ce–Sb bond lengths are 3.25 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Ce3+ atoms.« less

Publication Date:
Other Number(s):
mp-1018761
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3CeSb2; Ce-Li-Sb
OSTI Identifier:
1350492
DOI:
10.17188/1350492

Citation Formats

The Materials Project. Materials Data on Li3CeSb2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350492.
The Materials Project. Materials Data on Li3CeSb2 by Materials Project. United States. doi:10.17188/1350492.
The Materials Project. 2020. "Materials Data on Li3CeSb2 by Materials Project". United States. doi:10.17188/1350492. https://www.osti.gov/servlets/purl/1350492. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1350492,
title = {Materials Data on Li3CeSb2 by Materials Project},
author = {The Materials Project},
abstractNote = {CeLi3Sb2 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 CeSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent CeSb6 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 (2.87 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 CeSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent CeSb6 octahedra, and faces with six equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.21 Å. Ce3+ is bonded to six equivalent Sb3- atoms to form CeSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent CeSb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ce–Sb bond lengths are 3.25 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Ce3+ atoms.},
doi = {10.17188/1350492},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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