Materials Data on K2MnV4O12 by Materials Project

Abstract

K2V4MnO12 crystallizes in the monoclinic P2_1/c 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 2.78–3.19 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are four shorter (2.15 Å) and two longer (2.22 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two V5+ atoms.