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Title: Materials Data on LiTbSe2 by Materials Project

Abstract

LiTbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent TbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.90 Å) Li–Se bond lengths. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with six equivalent TbSe6 octahedra, edges with four equivalent TbSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.90 Å) Tb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Tb3+ atoms to form a mixture of edge and corner-sharing SeLi2Tb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Tb3+ atoms to form SeLi4Tb2 octahedra that share corners with six equivalent SeLi4Tb2 octahedra and edges with twelve SeLi2Tb4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1222287
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; LiTbSe2; Li-Se-Tb
OSTI Identifier:
1686580
DOI:
https://doi.org/10.17188/1686580

Citation Formats

The Materials Project. Materials Data on LiTbSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686580.
The Materials Project. Materials Data on LiTbSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1686580
The Materials Project. 2020. "Materials Data on LiTbSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1686580. https://www.osti.gov/servlets/purl/1686580. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1686580,
title = {Materials Data on LiTbSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent TbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.90 Å) Li–Se bond lengths. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with six equivalent TbSe6 octahedra, edges with four equivalent TbSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.90 Å) Tb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Tb3+ atoms to form a mixture of edge and corner-sharing SeLi2Tb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Tb3+ atoms to form SeLi4Tb2 octahedra that share corners with six equivalent SeLi4Tb2 octahedra and edges with twelve SeLi2Tb4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1686580},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}