DOI: 10.17188/1297575
title: Materials Data on Li3CuSbO5 by Materials Project

description: Li3CuSbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two SbO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Li–O bond distances ranging from 1.96–2.66 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two LiO6 octahedra, corners with three SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four LiO6 octahedra, an edgeedge with one CuO6 octahedra, edges with four SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with three SbO6 octahedra, edges with four CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Li–O bond distances ranging from 2.05–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two LiO6 octahedra, corners with three SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with three CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two SbO6 octahedra, corners with three LiO6 octahedra, edges with two CuO6 octahedra, edges with three SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–23°. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two SbO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.64 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with three SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Cu–O bond distances ranging from 1.99–2.52 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one SbO6 octahedra, edges with three CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Sb–O bond distances ranging from 1.98–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form OLi3Cu2Sb octahedra that share corners with five OLi4CuSb octahedra and edges with eight OLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the third O2- site, O2- is bonded to four Li1+ and two Sb5+ atoms to form distorted OLi4Sb2 octahedra that share corners with five OLi4CuSb octahedra and edges with ten OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the fourth O2- site, O2- is bonded to four Li1+, one Cu2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to four Li1+, one Cu2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixth O2- site, O2- is bonded to five Li1+ and one Sb5+ atom to form OLi5Sb octahedra that share corners with four OLi4CuSb octahedra and edges with ten OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form distorted OLi3Cu2Sb octahedra that share corners with five OLi4CuSb octahedra and edges with nine OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eighth O2- site, O2- is bonded to four Li1+ and two Sb5+ atoms to form distorted OLi4Sb2 octahedra that share corners with five OLi3Cu2Sb octahedra and edges with ten OLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the ninth 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 3–13°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Cu2+, and one Sb5+ atom.