Materials Data on LiCu(PO3)2 by Materials Project

Abstract

LiCu(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.57 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.22 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.69 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.57 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 a cornercorner with one CuO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second 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 LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third 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 LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–61°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, two Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Cu1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. 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 distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms.