DOI: 10.17188/1301047
title: Materials Data on Li5Cu6(P2O7)4 by Materials Project

description: Li5Cu6(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.40 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 1.91–2.53 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. There are four inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. In the second Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CuO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 69–72°. There are a spread of Cu–O bond distances ranging from 1.98–2.29 Å. In the third Cu+1.83+ site, Cu+1.83+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. In the fourth Cu+1.83+ site, Cu+1.83+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu+1.83+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.83+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.83+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu+1.83+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.83+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.83+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.83+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.83+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.83+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.83+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.83+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.83+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two P5+ atoms.