Materials Data on Ba2Mn3(SbO)2 by Materials Project

Abstract

Ba2Mn3(SbO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent O2- atoms. All Ba–Sb bond lengths are 3.65 Å. All Ba–O bond lengths are 2.83 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a square co-planar geometry to two equivalent Sb3- and four equivalent O2- atoms. Both Mn–Sb bond lengths are 3.56 Å. All Mn–O bond lengths are 2.23 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.86 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Mn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Mn2+ atoms to form a mixture of edge, face, and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.