Materials Data on Li2In(PO4)2 by Materials Project

Abstract

Li2In(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.32 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.20 Å) In–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one In, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one In, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one P atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one In, and one P atom.