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Title: Materials Data on LiYSe2 by Materials Project

Abstract

LiYSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent YSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.94 Å) Li–Se bond lengths. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.86 Å) Y–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Y bond lengths. In the second Se2- site, Se2- is bonded tomore » three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-37879
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; LiYSe2; Li-Se-Y
OSTI Identifier:
1207429
DOI:
10.17188/1207429

Citation Formats

The Materials Project. Materials Data on LiYSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207429.
The Materials Project. Materials Data on LiYSe2 by Materials Project. United States. doi:10.17188/1207429.
The Materials Project. 2020. "Materials Data on LiYSe2 by Materials Project". United States. doi:10.17188/1207429. https://www.osti.gov/servlets/purl/1207429. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1207429,
title = {Materials Data on LiYSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiYSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent YSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.94 Å) Li–Se bond lengths. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.86 Å) Y–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Y bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1207429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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