Materials Data on LiMnAsO5 by Materials Project

Abstract

LiMnAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.53 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn4+, and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn4+, and one As5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Mn4+, and one As5+ atom to form a mixture of distorted corner and edge-sharing OLi2MnAs tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn4+ atoms.