Materials Data on Nb3In2Cl9 by Materials Project

Nb3In2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with four equivalent NbCl5 square pyramids and corners with two equivalent InCl4 trigonal pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.62 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with four NbCl5 square pyramids and corners with three equivalent InCl4 trigonal pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.67 Å. In1+ is bonded to four Cl1- atoms to form distorted InCl4 trigonal pyramids that share corners with four NbCl5 square pyramids, corners with three equivalent InCl4 trigonal pyramids, and edges with two equivalent InCl4 trigonal pyramids. There are a spread of In–Cl bond distances ranging from 3.08–3.25 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Nb+2.33+ and three equivalent In1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Nb+2.33+ and two equivalent In1+ atoms.