Materials Data on Nb10Se40I3 by Materials Project

Abstract

(NbSe4)10I3 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. there are three inequivalent Nb+4.90+ sites. In the first Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.75 Å. In the second Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.77 Å. There are six inequivalent Se+1.15- sites. In the first Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the second Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the third Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.60 Å. In the fourth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+, one Se+1.15-, and two equivalent I1- atoms. The Se–Se bond length is 2.36 Å. Both Se–I bond lengths are 4.09 Å. In the fifth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.41 Å. In the sixth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to eight Se+1.15- atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight equivalent Se+1.15- atoms.