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Title: Materials Data on LiY(CuP)2 by Materials Project

Abstract

LiY(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent YP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent YP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.55 Å. All Li–P bond lengths are 2.78 Å. Y3+ is bonded to six equivalent P3- atoms to form YP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent YP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Y–P bond lengths are 2.87 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.34 Å) and one longer (2.67 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Y3+, and four equivalent Cu1+ atoms.

Publication Date:
Other Number(s):
mp-1018791
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; LiY(CuP)2; Cu-Li-P-Y
OSTI Identifier:
1350378
DOI:
10.17188/1350378

Citation Formats

The Materials Project. Materials Data on LiY(CuP)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350378.
The Materials Project. Materials Data on LiY(CuP)2 by Materials Project. United States. doi:10.17188/1350378.
The Materials Project. 2020. "Materials Data on LiY(CuP)2 by Materials Project". United States. doi:10.17188/1350378. https://www.osti.gov/servlets/purl/1350378. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1350378,
title = {Materials Data on LiY(CuP)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiY(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent YP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent YP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.55 Å. All Li–P bond lengths are 2.78 Å. Y3+ is bonded to six equivalent P3- atoms to form YP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent YP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Y–P bond lengths are 2.87 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.34 Å) and one longer (2.67 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Y3+, and four equivalent Cu1+ atoms.},
doi = {10.17188/1350378},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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