Materials Data on LiMn4(PO4)3 by Materials Project

Abstract

LiMn4(PO4)3 crystallizes in the orthorhombic Pnma 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 PO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.62–2.74 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids and corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.24 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.73 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one LiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids and an edgeedge with one LiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 pentagonal pyramids and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded to three Mn2+ and one P5+ atom to form edge-sharing OMn3P tetrahedra. In the ninth O2- site, O2- is bonded to three Mn2+ and one P5+ atom to form distorted edge-sharing OMn3P tetrahedra.