Materials Data on ZrTc2 by Materials Project

Abstract

ZrTc2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded in a 12-coordinate geometry to twelve Tc2- atoms. There are a spread of Zr–Tc bond distances ranging from 3.06–3.12 Å. There are three inequivalent Tc2- sites. In the first Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.69 Å. In the second Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.53–2.69 Å. In the third Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra.