Materials Data on ZrSnCl6 by Materials Project
ZrSnCl6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with two equivalent ZrCl6 octahedra and corners with four SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Zr–Cl bond distances ranging from 2.40–2.70 Å. In the second Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with three ZrCl6 octahedra and corners with three SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Zr–Cl bond distances ranging from 2.41–2.63 Å. In the third Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share a cornercorner with one ZrCl6 octahedra and corners with five SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Zr–Cl bond distances ranging from 2.41–2.62 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share corners with two equivalent SnCl6 octahedra and corners with four ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Sn–Cl bond distances ranging from 2.61–3.22 Å. In the second Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share a cornercorner with one SnCl6 octahedra and corners with five ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Sn–Cl bond distances ranging from 2.66–3.16 Å. In the third Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share corners with three ZrCl6 octahedra and corners with three SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Sn–Cl bond distances ranging from 2.65–3.21 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Sn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Sn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Sn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Zr4+ and one Sn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and one Sn2+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and one Sn2+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.