Materials Data on RbLiMn3O4 by Materials Project

Abstract

RbLiMn3O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.18 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six MnO4 trigonal pyramids, and edges with two equivalent MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with six MnO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are one shorter (2.08 Å) and three longer (2.09 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, corners with two equivalent MnO4 trigonal pyramids, and edges with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, corners with two equivalent MnO4 trigonal pyramids, and edges with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and four Mn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and three Mn2+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+, two equivalent Li1+, and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and three Mn2+ atoms.