Materials Data on SrMn2V2O8 by Materials Project

Abstract

SrMn2V2O8 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.10 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one V5+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and two equivalent Mn2+ atoms.