Materials Data on BaMn2V2O8 by Materials Project

Abstract

BaV2Mn2O8 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ba–O bond distances ranging from 2.80–3.26 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is two shorter (1.74 Å) and two longer (1.77 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. There are four shorter (2.16 Å) and two longer (2.27 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, and two equivalent Mn2+ atoms.