Materials Data on BaMnV2(AgO4)2 by Materials Project

Abstract

BaV2Mn(AgO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, edges with six equivalent AgO4 trigonal pyramids, and faces with two equivalent MnO6 octahedra. There are six shorter (2.93 Å) and six longer (3.26 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four equivalent AgO4 trigonal pyramids, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.71 Å) and three longer (1.77 Å) V–O bond length. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra, corners with six equivalent AgO4 trigonal pyramids, and faces with two equivalent BaO12 cuboctahedra. All Mn–O bond lengths are 2.18 Å. Ag1+ is bonded to four O2- atoms to form AgO4 trigonal pyramids that share corners with three equivalent MnO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are three shorter (2.34 Å) and one longer (2.45 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one V5+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, one Mn2+, and one Ag1+ atom.