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Title: Materials Data on Li3NdSb2 by Materials Project

Abstract

Li3NdSb2 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 six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent NdSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent NdSb6 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. In the second 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 NdSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent NdSb6 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 (2.89 Å) Li–Sb bond lengths. Nd3+ is bonded to six equivalent Sb3- atoms to form NdSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent NdSb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and facesmore » with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Nd–Sb bond lengths are 3.25 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Nd3+ atoms.« less

Publication Date:
Other Number(s):
mp-1018769
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; Li3NdSb2; Li-Nd-Sb
OSTI Identifier:
1350405
DOI:
10.17188/1350405

Citation Formats

The Materials Project. Materials Data on Li3NdSb2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350405.
The Materials Project. Materials Data on Li3NdSb2 by Materials Project. United States. doi:10.17188/1350405.
The Materials Project. 2020. "Materials Data on Li3NdSb2 by Materials Project". United States. doi:10.17188/1350405. https://www.osti.gov/servlets/purl/1350405. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1350405,
title = {Materials Data on Li3NdSb2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3NdSb2 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 six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent NdSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent NdSb6 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. In the second 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 NdSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent NdSb6 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 (2.89 Å) Li–Sb bond lengths. Nd3+ is bonded to six equivalent Sb3- atoms to form NdSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent NdSb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Nd–Sb bond lengths are 3.25 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Nd3+ atoms.},
doi = {10.17188/1350405},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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