Materials Data on Er14(InPd)3 by Materials Project

Abstract

Er14(PdIn)3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Er sites. In the first Er site, Er is bonded in a 1-coordinate geometry to one Pd and three In atoms. The Er–Pd bond length is 2.77 Å. There are one shorter (3.25 Å) and two longer (3.55 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 3-coordinate geometry to one Pd and two In atoms. The Er–Pd bond length is 3.43 Å. There are one shorter (3.12 Å) and one longer (3.33 Å) Er–In bond lengths. In the third Er site, Er is bonded in a distorted L-shaped geometry to one Er, two Pd, and two In atoms. The Er–Er bond length is 3.61 Å. There are one shorter (2.83 Å) and one longer (2.89 Å) Er–Pd bond lengths. There are one shorter (3.45 Å) and one longer (3.56 Å) Er–In bond lengths. In the fourth Er site, Er is bonded in a 4-coordinate geometry to ten Er, two equivalent Pd, and two equivalent In atoms. There are a spread of Er–Er bond distances ranging from 3.47–3.63 Å. Both Er–Pd bond lengths are 3.50 Å. Both Er–In bond lengths are 3.38 Å. In the fifth Er site, Er is bonded in a distorted linear geometry to four equivalent Er and two equivalent In atoms. Both Er–In bond lengths are 3.26 Å. In the sixth Er site, Er is bonded in a 3-coordinate geometry to two equivalent Er, three equivalent Pd, and three In atoms. There are one shorter (2.77 Å) and two longer (2.90 Å) Er–Pd bond lengths. There are one shorter (3.12 Å) and two longer (3.37 Å) Er–In bond lengths. In the seventh Er site, Er is bonded in a distorted bent 150 degrees geometry to four equivalent Er, two equivalent Pd, and two equivalent In atoms. Both Er–Pd bond lengths are 2.82 Å. Both Er–In bond lengths are 3.67 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to eight Er atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to eight Er and one In atom. The Pd–In bond length is 3.07 Å. There are two inequivalent In sites. In the first In site, In is bonded to eleven Er and one In atom to form a mixture of corner and face-sharing InEr11In cuboctahedra. The In–In bond length is 3.11 Å. In the second In site, In is bonded in a 12-coordinate geometry to ten Er and two equivalent Pd atoms.