Materials Data on Zr6BCl14 by Materials Project

Abstract

Zr6Cl14B crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.31 Å. There are four shorter (2.54 Å) and one longer (2.97 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.67 Å. B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms.