Materials Data on KZr6CCl15 by Materials Project

Abstract

KZr6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.42–3.57 Å. There are five inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.69 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.68 Å. In the third Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. The Zr–C bond length is 2.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.77 Å. In the fourth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.26 Å. There are four shorter (2.56 Å) and one longer (2.68 Å) Zr–Cl bond lengths. In the fifth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.27 Å. There are four shorter (2.54 Å) and one longer (2.70 Å) Zr–Cl bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. In the second C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Zr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent K1+ and two Zr3+ atoms.