DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiDySe2 by Materials Project

Abstract

LiDySe2 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 DySe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Li–Se bond lengths. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with six equivalent DySe6 octahedra, edges with four equivalent DySe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Dy–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SeLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Dy3+ atoms to form SeLi4Dy2 octahedra that share corners with six equivalent SeLi4Dy2 octahedra and edges with twelve SeLi2Dy4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1222309
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiDySe2; Dy-Li-Se
OSTI Identifier:
1745867
DOI:
https://doi.org/10.17188/1745867

Citation Formats

The Materials Project. Materials Data on LiDySe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745867.
The Materials Project. Materials Data on LiDySe2 by Materials Project. United States. doi:https://doi.org/10.17188/1745867
The Materials Project. 2020. "Materials Data on LiDySe2 by Materials Project". United States. doi:https://doi.org/10.17188/1745867. https://www.osti.gov/servlets/purl/1745867. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745867,
title = {Materials Data on LiDySe2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiDySe2 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 DySe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Li–Se bond lengths. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with six equivalent DySe6 octahedra, edges with four equivalent DySe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Dy–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SeLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Dy3+ atoms to form SeLi4Dy2 octahedra that share corners with six equivalent SeLi4Dy2 octahedra and edges with twelve SeLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1745867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}