Materials Data on LiV3O4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1711823· OSTI ID:1711823

LiV3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.30 Å) Li–O bond lengths. There are two inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.15 Å) and two longer (2.21 Å) V–O bond lengths. In the second V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) V–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four V+2.33+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five V+2.33+ atoms to form OLiV5 octahedra that share corners with six equivalent OLiV5 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four V+2.33+ atoms to form a mixture of corner and edge-sharing OLi2V4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–V bond lengths are 2.21 Å. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and four V+2.33+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.14 Å. There are two shorter (2.14 Å) and two longer (2.21 Å) O–V bond lengths. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and four V+2.33+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.14 Å. Both O–V bond lengths are 2.14 Å.

• 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: 1711823
• Report Number(s): mp-1222538
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-V
LiV3O4
crystal structure