Materials Data on Nb3Se5Cl7 by Materials Project

Abstract

Nb3Se5Cl7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one Nb3Se5Cl7 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 Se+0.80- and four Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.66 Å. There are a spread of Nb–Cl bond distances ranging from 2.58–2.66 Å. In the second Nb+3.67+ site, Nb+3.67+ is bonded in a distorted octahedral geometry to one Se+0.80- and five Cl1- atoms. The Nb–Se bond length is 2.30 Å. There are a spread of Nb–Cl bond distances ranging from 2.34–2.83 Å. There are three inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent Nb+3.67+ atoms. In the second Se+0.80- site, Se+0.80- is bonded in a 10-coordinate geometry to two equivalent Nb+3.67+ atoms. In the third Se+0.80- site, Se+0.80- is bonded in a single-bond geometry to one Nb+3.67+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb+3.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Nb+3.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb+3.67+ atom.