Materials Data on BaMn9V6O26 by Materials Project

Abstract

BaV6Mn9O26 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent MnO6 octahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are six shorter (2.91 Å) and six longer (3.23 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are three inequivalent Mn+2.22+ sites. In the first Mn+2.22+ site, Mn+2.22+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with three equivalent MnO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.15 Å) and three longer (2.21 Å) Mn–O bond lengths. In the second Mn+2.22+ site, Mn+2.22+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.19 Å. In the third Mn+2.22+ site, Mn+2.22+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five equivalent VO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Mn+2.22+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn+2.22+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+2.22+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Mn+2.22+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Mn+2.22+ atoms.