Materials Data on Li6Mn2P(CO4)4 by Materials Project

Abstract

Li6Mn2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Li–O bond distances ranging from 2.18–2.34 Å. Mn+2.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent LiO6 octahedra. All Mn–O bond lengths are 2.15 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form edge-sharing OLi3P trigonal pyramids.