Materials Data on K2Mn3V2(HO5)2 by Materials Project

Abstract

K2V2Mn3(HO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.74–3.20 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are two shorter (2.12 Å) and four longer (2.27 Å) Mn–O bond lengths. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one V5+, and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one V5+, and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one V5+ atom.