Materials Data on Li3Cu2(SO4)3 by Materials Project

Abstract

Li3Cu2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.44 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.53 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.39 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+1.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.50+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+1.50+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.50+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.50+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Cu+1.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cu+1.50+, and one S6+ atom.