Materials Data on NbSe3 by Materials Project

Abstract

NbSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbSe3 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.78 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.95 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.77 Å. There are nine inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the seventh Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the eighth Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the ninth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to three Nb5+ atoms.