Materials Data on Ca3Mn2(SbO6)2 by Materials Project

Abstract

Ca3Mn2(SbO6)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn5+, and one Sb4+ atom. In the second O2- site, O2- is bonded to two Ca2+, one Mn5+, and one Sb4+ atom to form distorted OCa2MnSb trigonal pyramids that share corners with three equivalent OCa2Sb2 tetrahedra and an edgeedge with one OCa2MnSb trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn5+, and one Sb4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn5+, and one Sb4+ atom. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Sb4+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Mn5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn5+ atoms.