Materials Data on Rb2NaMnO4 by Materials Project

Abstract

Rb2NaMnO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the second Rb site, Rb is bonded to seven O atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one MnO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with four equivalent RbO7 pentagonal bipyramids, edges with three equivalent MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.88–3.11 Å. Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent RbO7 pentagonal bipyramids, corners with three equivalent MnO4 tetrahedra, an edgeedge with one RbO7 pentagonal bipyramid, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with three equivalent NaO5 trigonal bipyramids, edges with three equivalent RbO7 pentagonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.71 Å) and three longer (1.73 Å) Mn–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Rb, two equivalent Na, and one Mn atom. In the second O site, O is bonded in a distorted single-bond geometry to five Rb and one Mn atom. In the third O site, O is bonded in a 6-coordinate geometry to four Rb, one Na, and one Mn atom.