Materials Data on LiGdSe2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1722632· OSTI ID:1722632

LiGdSe2 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 GdSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.92 Å) Li–Se bond lengths. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with four equivalent GdSe6 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 (2.92 Å) Gd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Gd3+ atoms to form SeLi4Gd2 octahedra that share corners with six equivalent SeLi4Gd2 octahedra and edges with twelve SeLi2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1722632
• Report Number(s): mp-1222402
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-Li-Se
LiGdSe2
crystal structure