Materials Data on Na2V3(SeO)6 by Materials Project

Abstract

(NaO3)2(VSe2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NaO3 sheet oriented in the (0, 0, 1) direction and one VSe2 sheet oriented in the (0, 0, 1) direction. In the NaO3 sheet, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.26 Å) Na–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. In the VSe2 sheet, there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six Se+0.67- atoms to form edge-sharing VSe6 octahedra. There are two shorter (2.55 Å) and four longer (2.58 Å) V–Se bond lengths. In the second V+4.67+ site, V+4.67+ is bonded to six Se+0.67- atoms to form edge-sharing VSe6 octahedra. There are four shorter (2.58 Å) and two longer (2.60 Å) V–Se bond lengths. There are two inequivalent Se+0.67- sites. In the first Se+0.67- site, Se+0.67- is bonded in a 3-coordinate geometry to three V+4.67+ atoms. In the second Se+0.67- site, Se+0.67- is bonded in a 4-coordinate geometry to three V+4.67+ atoms.