Materials Data on Rb4Zr6CCl18 by Materials Project

Abstract

Rb4Zr6Cl18C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.97 Å. There are two 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 octahedral tilt angles are 0°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.61 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 octahedral tilt angles are 0°. The Zr–C bond length is 2.30 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.65 Å. C4- is bonded to six Zr3+ atoms to form CZr6 octahedra that share corners with four equivalent ClRb3Zr tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Zr3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three equivalent Rb1+ and one Zr3+ atom to form distorted ClRb3Zr tetrahedra that share a cornercorner with one CZr6 octahedra, corners with two equivalent ClRb3Zr tetrahedra, and edges with two equivalent ClRb3Zr tetrahedra. The corner-sharing octahedral tilt angles are 1°.