Materials Data on Nb3Se5Br7 by Materials Project

Abstract

Nb3Se5Br7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one Nb3Se5Br7 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Nb+3.67+ sites. In the first Nb+3.67+ site, Nb+3.67+ is bonded in a 8-coordinate geometry to four Se2- and four Br+0.14- atoms. All Nb–Se bond lengths are 2.65 Å. There are a spread of Nb–Br bond distances ranging from 2.74–2.82 Å. In the second Nb+3.67+ site, Nb+3.67+ is bonded in a distorted octahedral geometry to one Se2- and five Br+0.14- atoms. The Nb–Se bond length is 2.30 Å. There are a spread of Nb–Br bond distances ranging from 2.49–2.96 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Nb+3.67+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+3.67+ atoms. There are five inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a distorted water-like geometry to two Nb+3.67+ atoms. In the second Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Nb+3.67+ atom. In the third Br+0.14- site, Br+0.14- is bonded in a 3-coordinate geometry to three Nb+3.67+ atoms. In the fourth Br+0.14- site, Br+0.14- is bonded in an L-shaped geometry to two equivalent Nb+3.67+ atoms. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted L-shaped geometry to two equivalent Nb+3.67+ atoms.