Materials Data on Rb2Co2(MoO4)3 by Materials Project

Abstract

Rb2Co2(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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.53 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Co–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 Co2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Rb1+, one Mo6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Co2+ atom.