Materials Data on K2Mn3V2CO11 by Materials Project

Abstract

K2V2Mn3CO11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.05 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. There is one shorter (1.72 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are three shorter (2.17 Å) and three longer (2.22 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra. There are two shorter (2.15 Å) and three longer (2.18 Å) Mn–O bond lengths. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one V5+, and two equivalent Mn2+ atoms.