Materials Data on NbTe4Cl4O by Materials Project
NbOCl4(Te)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of sixteen tellurium molecules and two NbOCl4 ribbons oriented in the (1, 0, 0) direction. In each NbOCl4 ribbon, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. There are one shorter (1.79 Å) and one longer (2.29 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.38–2.44 Å. In the second Nb2+ site, Nb2+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. There are one shorter (1.77 Å) and one longer (2.30 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.39–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nb2+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom.