Materials Data on MnCu2SbO4 by Materials Project

Abstract

MnCu2SbO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form distorted edge-sharing MnO6 octahedra. All Mn–O bond lengths are 2.16 Å. Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.85 Å) Cu–O bond length. Sb3+ is bonded to six equivalent O2- atoms to form edge-sharing SbO6 octahedra. All Sb–O bond lengths are 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn2+ and one Cu+1.50+ atom to form OMn3Cu tetrahedra that share corners with nine equivalent OMn3Cu tetrahedra, a cornercorner with one OCuSb3 trigonal pyramid, and edges with three equivalent OMn3Cu tetrahedra. In the second O2- site, O2- is bonded to one Cu+1.50+ and three equivalent Sb3+ atoms to form distorted OCuSb3 trigonal pyramids that share a cornercorner with one OMn3Cu tetrahedra, corners with nine equivalent OCuSb3 trigonal pyramids, and edges with three equivalent OCuSb3 trigonal pyramids.