Materials Data on K2Zr6BeCl15 by Materials Project

Abstract

K2BeZr6Cl15 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.53–3.60 Å. In the second K site, K is bonded to eight Cl atoms to form distorted KCl8 hexagonal bipyramids that share corners with four equivalent ZrBeCl5 octahedra and edges with six ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of K–Cl bond distances ranging from 3.45–3.54 Å. Be is bonded in an octahedral geometry to six Zr atoms. There are two shorter (2.37 Å) and four longer (2.40 Å) Be–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share corners with two equivalent ZrBeCl5 octahedra, an edgeedge with one KCl8 hexagonal bipyramid, and edges with four equivalent ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.69 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share a cornercorner with one KCl8 hexagonal bipyramid, corners with two equivalent ZrBeCl5 octahedra, an edgeedge with one KCl8 hexagonal bipyramid, and edges with four ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.65 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent Zr atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one K and two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Zr atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Zr atoms. In the sixth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Zr atoms.