Materials Data on Nb3Ga2Cl9 by Materials Project

Abstract

Nb3Ga2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to five Cl atoms to form distorted corner-sharing NbCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.63 Å) Nb–Cl bond lengths. In the second Nb site, Nb is bonded to five Cl atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.69 Å. Ga is bonded in a distorted trigonal non-coplanar geometry to three Cl atoms. There are one shorter (2.92 Å) and two longer (2.97 Å) Ga–Cl bond lengths. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Nb atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Nb atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Nb atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Nb and two equivalent Ga atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Nb atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Nb and two equivalent Ga atoms.