Materials Data on Na2SrMnV2O8 by Materials Project

Abstract

Na2SrV2MnO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.02 Å. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.23 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 corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of V–O bond distances ranging from 1.71–1.76 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 six equivalent VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are two shorter (2.16 Å) and four longer (2.19 Å) Mn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sr2+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+, one Sr2+, one V5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Sr2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Sr2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Sr2+, one V5+, and one Mn2+ atom.