Materials Data on Nb6InCl15 by Materials Project

Abstract

Nb6InCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the second Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.46 Å) and one longer (2.69 Å) Nb–Cl bond lengths. In the third Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.68 Å. In the fourth Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.81 Å. In the fifth Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.67 Å) Nb–Cl bond lengths. In3+ is bonded in a 10-coordinate geometry to two equivalent Cl1- atoms. Both In–Cl bond lengths are 3.29 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ and one In3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a linear geometry to two Nb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms.