Materials Data on Rb2MnV2O7 by Materials Project

Abstract

Rb2V2MnO7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.04 Å) and four longer (3.09 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.27 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with four equivalent VO4 tetrahedra. All Mn–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent V5+ atoms.