Materials Data on Li3Cr4PO19 by Materials Project

Abstract

Li3Cr4PO19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with three CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.61–1.84 Å. In the third Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.84 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CrO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Li atom. In the second O site, O is bonded in a single-bond geometry to one Li atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one Cr atom. In the fourth O site, O is bonded in a linear geometry to one Li and one Cr atom. In the fifth O site, O is bonded in a linear geometry to one Cr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cr and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one Cr atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Li and one Cr atom. In the tenth O site, O is bonded in a single-bond geometry to one Cr atom. In the eleventh O site, O is bonded in a single-bond geometry to one Cr atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Li and one Cr atom.