Materials Data on Y14(InRh)3 by Materials Project

Abstract

Y14Rh3In3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Rh and three In atoms. There are one shorter (2.78 Å) and two longer (2.89 Å) Y–Rh bond lengths. There are one shorter (3.11 Å) and two longer (3.48 Å) Y–In bond lengths. In the second Y site, Y is bonded in a distorted L-shaped geometry to two Rh and two In atoms. Both Y–Rh bond lengths are 2.86 Å. There are one shorter (3.51 Å) and one longer (3.58 Å) Y–In bond lengths. In the third Y site, Y is bonded in a distorted single-bond geometry to one Rh and three In atoms. The Y–Rh bond length is 2.73 Å. There are one shorter (3.29 Å) and two longer (3.58 Å) Y–In bond lengths. In the fourth Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Y–Rh bond lengths are 2.80 Å. Both Y–In bond lengths are 3.64 Å. In the fifth Y site, Y is bonded in a distorted linear geometry to two equivalent In atoms. Both Y–In bond lengths are 3.30 Å. In the sixth Y site, Y is bonded in a distorted T-shaped geometry to one Rh and two In atoms. The Y–Rh bond length is 3.41 Å. There are one shorter (3.13 Å) and one longer (3.37 Å) Y–In bond lengths. In the seventh Y site, Y is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Y–Rh bond lengths are 3.47 Å. Both Y–In bond lengths are 3.41 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Y atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Y and one In atom. The Rh–In bond length is 3.14 Å. There are two inequivalent In sites. In the first In site, In is bonded to eleven Y and one In atom to form a mixture of corner and face-sharing InY11In cuboctahedra. The In–In bond length is 3.12 Å. In the second In site, In is bonded to ten Y and two equivalent Rh atoms to form a mixture of distorted corner and face-sharing InY10Rh2 cuboctahedra.