Materials Data on Li3Cu2SbO6 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1297633· OSTI ID:1297633

Li3Cu2SbO6 crystallizes in the monoclinic C2/c 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 two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 2.03–2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.11 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 four equivalent LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Cu–O bond distances ranging from 1.99–2.49 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

• 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: 1297633
• Report Number(s): mp-767480
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Li-O-Sb
Li3Cu2SbO6
crystal structure