Materials Data on Li5Cu5(SbO6)2 by Materials Project

Abstract

Li5Cu5(SbO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two SbO6 octahedra, corners with three CuO6 octahedra, edges with two SbO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Li–O bond distances ranging from 2.08–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two SbO6 octahedra, corners with three CuO6 octahedra, edges with two SbO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Li–O bond distances ranging from 2.06–2.42 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 2.03–2.46 Å. There are four inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.12 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Cu–O bond distances ranging from 2.00–2.58 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Cu–O bond distances ranging from 2.03–2.54 Å. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Cu–O bond distances ranging from 2.02–2.60 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 corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu+1.80+, and one Sb5+ atom to form distorted OLi3CuSb trigonal bipyramids that share corners with eight OLi3Cu2Sb octahedra, a cornercorner with one OLi3CuSb trigonal bipyramid, edges with six OLi3Cu2Sb octahedra, and edges with two OLi3CuSb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–81°. In the second O2- site, O2- is bonded to three Li1+, two Cu+1.80+, and one Sb5+ atom to form OLi3Cu2Sb octahedra that share corners with four OLi3Cu2Sb octahedra, corners with four OLi3CuSb trigonal bipyramids, edges with seven OLi3Cu2Sb octahedra, and edges with three equivalent OLi3CuSb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to two Li1+, two Cu+1.80+, and one Sb5+ atom to form distorted OLi2Cu2Sb trigonal bipyramids that share corners with eight OLi3Cu2Sb octahedra, a cornercorner with one OLi2Cu2Sb trigonal bipyramid, edges with six OLi2Cu3Sb octahedra, and edges with two OLi3CuSb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–81°. In the fourth O2- site, O2- is bonded to three Li1+, two Cu+1.80+, and one Sb5+ atom to form distorted OLi3Cu2Sb octahedra that share corners with four OLi3Cu2Sb octahedra, corners with four OLi3CuSb trigonal bipyramids, edges with seven OLi3Cu2Sb octahedra, and edges with three equivalent OLi3CuSb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to two Li1+, three Cu+1.80+, and one Sb5+ atom to form distorted OLi2Cu3Sb octahedra that share corners with four OLi3Cu2Sb octahedra, corners with four OLi3CuSb trigonal bipyramids, edges with seven OLi3Cu2Sb octahedra, and edges with three equivalent OLi2Cu2Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to two Li1+, three Cu+1.80+, and one Sb5+ atom to form distorted OLi2Cu3Sb octahedra that share corners with four OLi3Cu2Sb octahedra, corners with four OLi3CuSb trigonal bipyramids, edges with seven OLi3Cu2Sb octahedra, and edges with three equivalent OLi2Cu2Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–4°.