Materials Data on CsZr6MnCl14 by Materials Project

Abstract

CsZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with eight equivalent ZrMnCl5 octahedra, edges with six ZrMnCl5 octahedra, and faces with two equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Cs–Cl bond distances ranging from 3.67–4.06 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form distorted ZrMnCl5 octahedra that share corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent ZrMnCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–3.24 Å. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.45 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 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 a distorted L-shaped geometry to one Cs and two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs 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 Cs and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms.