Materials Data on BaLi2MnV2O8 by Materials Project

Abstract

Li2BaV2MnO8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra 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 65°. There are three shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent LiO4 tetrahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent MnO6 octahedra. There are six shorter (2.89 Å) and six longer (3.09 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 LiO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent VO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. All Mn–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+, three equivalent Ba2+, and one V5+ atom.