Materials Data on Rb2Mn2(MoO4)3 by Materials Project

Abstract

Rb2Mn2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.18 Å) and three longer (3.51 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.26–3.32 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Mn–O bond lengths are 2.19 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Mn2+ atom.