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Title: Materials Data on LiZrSe2 by Materials Project

Abstract

LiZrSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent ZrSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Se bond lengths are 2.72 Å. Zr3+ is bonded to six equivalent Se2- atoms to form ZrSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent ZrSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–Se bond lengths are 2.75 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Zr3 pentagonal pyramids.

Publication Date:
Other Number(s):
mp-1001615
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; LiZrSe2; Li-Se-Zr
OSTI Identifier:
1273032
DOI:
10.17188/1273032

Citation Formats

The Materials Project. Materials Data on LiZrSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273032.
The Materials Project. Materials Data on LiZrSe2 by Materials Project. United States. doi:10.17188/1273032.
The Materials Project. 2020. "Materials Data on LiZrSe2 by Materials Project". United States. doi:10.17188/1273032. https://www.osti.gov/servlets/purl/1273032. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1273032,
title = {Materials Data on LiZrSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZrSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent ZrSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Se bond lengths are 2.72 Å. Zr3+ is bonded to six equivalent Se2- atoms to form ZrSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent ZrSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–Se bond lengths are 2.75 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Zr3 pentagonal pyramids.},
doi = {10.17188/1273032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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