Materials Data on Li2CuBiO4 by Materials Project

Abstract

Li2CuBiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.18 Å) and two longer (2.36 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.18 Å) and two longer (2.45 Å) Li–O bond lengths. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.18 Å) and two longer (2.32 Å) Cu–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.18 Å) and two longer (2.23 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu1+, and two equivalent Bi5+ atoms to form OLi3CuBi2 octahedra that share corners with six equivalent OLi3CuBi2 octahedra and edges with twelve OLi3Cu2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cu1+, and one Bi5+ atom to form OLi3Cu2Bi octahedra that share corners with six equivalent OLi3Cu2Bi octahedra and edges with twelve OLi3CuBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, one Cu1+, and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OLi3CuBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Li bond lengths are 2.18 Å. The O–Cu bond length is 2.32 Å. Both O–Bi bond lengths are 2.18 Å.