Materials Data on Mn3Cd3(TeO6)2 by Materials Project

Abstract

Mn3Cd3(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 2.14–2.53 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.52 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five equivalent OMn2CdTe tetrahedra, corners with two equivalent OMn2CdTe trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMn2CdTe trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe trigonal pyramids that share corners with seven OMnCd2Te tetrahedra, corners with four equivalent OMn2CdTe trigonal pyramids, and an edgeedge with one OMnCd2Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Cd2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded to two equivalent Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe tetrahedra that share corners with five equivalent OMnCd2Te tetrahedra, corners with five equivalent OMn2CdTe trigonal pyramids, and edges with three OMnCd2Te tetrahedra.