Materials Data on NbCrSe5 by Materials Project

Abstract

NbCrSe5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbCrSe5 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nb–Se bond distances ranging from 2.67–2.77 Å. Cr5+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.47–2.56 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Nb5+ and one Cr5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Cr5+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cr5+ atoms.