Materials Data on LiMn4(PO4)3 by Materials Project

Abstract

LiMn4(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.44 Å) Li–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent MnO5 square pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.43 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six equivalent MnO5 square pyramids and corners with six equivalent PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.34 Å) Mn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 pentagonal pyramids, corners with three equivalent MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one P5+ atom.