Materials Data on Zr3Cd2 by Materials Project

Abstract

Zr3Cd2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four Zr atoms. There are two shorter (2.80 Å) and two longer (2.81 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded in a distorted linear geometry to two equivalent Zr and two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.80 Å. In the third Zr site, Zr is bonded in a distorted linear geometry to two equivalent Zr and two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.81 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four Zr and two equivalent Cd atoms to form corner-sharing CdZr4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cd–Cd bond lengths are 2.62 Å. In the second Cd site, Cd is bonded in a distorted linear geometry to two equivalent Cd atoms.