Materials Data on CsTi(NbCl3)6 by Materials Project

Abstract

CsTi(NbCl3)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six NbCl5 square pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six NbCl5 square pyramids. There are a spread of Ti–Cl bond distances ranging from 2.46–2.48 Å. There are twelve inequivalent Nb+2.17+ sites. In the first Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the second Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the third Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the fourth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the fifth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the sixth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the seventh Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the eighth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the ninth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the tenth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.75 Å. In the eleventh Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.73 Å. In the twelfth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.73 Å. There are twenty-five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twentieth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom.