DOI: 10.17188/1270335
title: Materials Data on LiCu(PO3)3 by Materials Project

description: LiCu(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CuO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with five PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 81°. There are a spread of Li–O bond distances ranging from 2.06–2.29 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 corners with six PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.55 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with two PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra, a cornercorner with one LiO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra, corners with two PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra, corners with two PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one LiO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.