Materials Data on Er21(In2Rh5)2 by Materials Project

Abstract

Er21(Rh5In2)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to three Rh and three equivalent In atoms. There are a spread of Er–Rh bond distances ranging from 2.76–2.94 Å. There are a spread of Er–In bond distances ranging from 3.14–3.60 Å. In the second Er site, Er is bonded to four equivalent In atoms to form edge-sharing ErIn4 tetrahedra. All Er–In bond lengths are 3.04 Å. In the third Er site, Er is bonded to four Rh and two equivalent In atoms to form distorted ErIn2Rh4 octahedra that share an edgeedge with one ErIn2Rh4 octahedra and an edgeedge with one ErIn4 tetrahedra. There are two shorter (3.01 Å) and two longer (3.04 Å) Er–Rh bond lengths. Both Er–In bond lengths are 3.29 Å. In the fourth Er site, Er is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.73 Å) and two longer (2.95 Å) Er–Rh bond lengths. In the fifth Er site, Er is bonded in a 4-coordinate geometry to five Rh and one In atom. There are a spread of Er–Rh bond distances ranging from 2.93–3.43 Å. The Er–In bond length is 3.44 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Er and one In atom. The Rh–In bond length is 3.25 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In is bonded in a 11-coordinate geometry to ten Er and one Rh atom.