Materials Data on Er5InNi2 by Materials Project

Abstract

Er5Ni2In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Ni and two equivalent In atoms to form distorted ErIn2Ni4 octahedra that share corners with six equivalent ErIn2Ni4 octahedra, corners with sixteen equivalent ErIn2Ni3 trigonal bipyramids, and faces with eight equivalent ErIn2Ni3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–53°. All Er–Ni bond lengths are 3.01 Å. Both Er–In bond lengths are 3.34 Å. In the second Er site, Er is bonded to three equivalent Ni and two equivalent In atoms to form distorted ErIn2Ni3 trigonal bipyramids that share corners with four equivalent ErIn2Ni4 octahedra, corners with twelve equivalent ErIn2Ni3 trigonal bipyramids, edges with seven equivalent ErIn2Ni3 trigonal bipyramids, faces with two equivalent ErIn2Ni4 octahedra, and a faceface with one ErIn2Ni3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–62°. There are two shorter (2.83 Å) and one longer (2.92 Å) Er–Ni bond lengths. Both Er–In bond lengths are 3.24 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.66 Å. In is bonded in a distorted q6 geometry to ten Er atoms.