Materials Data on LiCrPO5 by Materials Project

Abstract

LiCrPO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent CrO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with three equivalent CrO6 octahedra, an edgeedge with one LiO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with three equivalent LiO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.80–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Cr4+ atoms to form distorted edge-sharing OLi2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom.