Materials Data on Li3Cu4SbO8 by Materials Project

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

DOI:https://doi.org/10.17188/1696011· OSTI ID:1696011

Li3Cu4SbO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are four shorter (2.15 Å) and two longer (2.66 Å) Li–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent SbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.19 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cu–O bond distances ranging from 2.00–2.56 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sb5+ atom to form distorted OLi3Cu2Sb octahedra that share corners with six equivalent OLi3Cu2Sb octahedra and edges with eight equivalent OLi2Cu3Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, three Cu2+, and one Sb5+ atom to form distorted OLi2Cu3Sb octahedra that share corners with six equivalent OLi2Cu3Sb octahedra and edges with eight OLi3Cu2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu2+ atoms.

• 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: 1696011
• Report Number(s): mp-1177697
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Li-O-Sb
Li3Cu4SbO8
crystal structure