Materials Data on TiNb3Cl7O2 by Materials Project

Abstract

TiNb3O2Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted TiCl4O2 octahedra that share corners with two equivalent NbCl4O square pyramids, edges with two equivalent TiCl4O2 octahedra, and edges with two equivalent NbCl3O2 square pyramids. Both Ti–O bond lengths are 1.86 Å. There are two shorter (2.44 Å) and two longer (2.59 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded to two equivalent O2- and four Cl1- atoms to form TiCl4O2 octahedra that share corners with two equivalent NbCl4O square pyramids, edges with two equivalent TiCl4O2 octahedra, and edges with two equivalent NbCl3O2 square pyramids. Both Ti–O bond lengths are 2.01 Å. There are two shorter (2.44 Å) and two longer (2.47 Å) Ti–Cl bond lengths. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share a cornercorner with one TiCl4O2 octahedra and corners with five NbCl4O square pyramids. The corner-sharing octahedral tilt angles are 26°. The Nb–O bond length is 2.04 Å. There are a spread of Nb–Cl bond distances ranging from 2.44–2.63 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share a cornercorner with one TiCl4O2 octahedra and corners with five NbCl4O square pyramids. The corner-sharing octahedral tilt angles are 20°. The Nb–O bond length is 2.06 Å. There are a spread of Nb–Cl bond distances ranging from 2.45–2.65 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to two O2- and three Cl1- atoms to form distorted NbCl3O2 square pyramids that share corners with four NbCl4O square pyramids and edges with two TiCl4O2 octahedra. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.48–2.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Nb+2.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Nb+2.33+ atoms.