Materials Data on ZrIn3 by Materials Project

Abstract

ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve In atoms to form ZrIn12 cuboctahedra that share corners with four equivalent ZrIn12 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with sixteen equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with eight equivalent InZr4In8 cuboctahedra. There are four shorter (3.04 Å) and eight longer (3.29 Å) Zr–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Zr and eight In atoms to form distorted InZr4In8 cuboctahedra that share corners with twelve equivalent InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with eight equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with ten equivalent InZr4In8 cuboctahedra. There are four shorter (3.04 Å) and four longer (3.29 Å) In–In bond lengths. In the second In site, In is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent In atoms.