Materials Data on Nb2VFeSe10 by Materials Project

Abstract

FeVNb2Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeVNb2Se10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.79 Å. V2+ is bonded to six Se+1.40- atoms to form distorted VSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.33–2.69 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.35–2.47 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent V2+ and one Fe2+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one V2+ and two equivalent Fe2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded to three Nb5+ and one V2+ atom to form distorted corner-sharing SeNb3V tetrahedra. In the eighth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe2+ atom. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V2+ atoms. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms.