Materials Data on KZr6MnCl14 by Materials Project

Abstract

KZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.60–3.74 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of distorted edge and corner-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.40 Å. There are four shorter (2.58 Å) and one longer (3.21 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of edge and corner-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.58–2.70 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one K and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one K and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one K and two Zr atoms.