Materials Data on Na2SrV2CoO8 by Materials Project

Abstract

Na2SrV2CoO8 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 eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.03 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 2.29–2.94 Å. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.08–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+, one Sr2+, one V5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Co2+ 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 Co2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Sr2+, one V5+, and one Co2+ atom.