Materials Data on Rb4Mn(MoO4)3 by Materials Project

Abstract

Rb4Mn(MoO4)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.39 Å. 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 2.92–3.44 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.90 Å) and three longer (3.31 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.93 Å) and three longer (3.22 Å) Rb–O bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.82 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids. There is one shorter (1.76 Å) and three longer (1.82 Å) Mo–O bond length. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are two shorter (2.05 Å) and three longer (2.20 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.