Materials Data on Mn3Co3(TeO6)2 by Materials Project

Abstract

Mn3Co3(TeO6)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.39 Å. Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with four equivalent CoO6 pentagonal pyramids, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Co–O bond distances ranging from 2.07–2.36 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 pentagonal pyramids and edges with three equivalent CoO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 pentagonal pyramids and edges with three equivalent CoO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Co+3.33+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five equivalent OMn2CoTe tetrahedra, corners with five equivalent OMnCo2Te trigonal pyramids, and edges with three OMnCo2Te tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+, one Co+3.33+, and one Te4+ atom. In the third O2- site, O2- is bonded to one Mn2+, two equivalent Co+3.33+, and one Te4+ atom to form distorted OMnCo2Te trigonal pyramids that share corners with seven OMnCo2Te tetrahedra, corners with four equivalent OMnCo2Te trigonal pyramids, and an edgeedge with one OMn2CoTe tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mn2+, one Co+3.33+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OMn2CoTe tetrahedra.