Materials Data on LiGaPO5 by Materials Project

Abstract

LiGaPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with two equivalent GaO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent GaO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent LiO5 square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ga–O bond distances ranging from 1.94–2.03 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ga–O bond distances ranging from 1.94–2.05 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four GaO6 octahedra, corners with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Ga, and one P atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Li, one Ga, and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li and two Ga atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one P atom.