DOI: 10.17188/1201240
title: Materials Data on LiCu5P3O13 by Materials Project

description: LiCu5P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Li–O bond lengths are 1.99 Å. There are five inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.75 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.27 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.76 Å. In the fourth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cu2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.