Materials Data on Nd(NiBi)2 by Materials Project

Abstract

Nd(NiBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Ni and nine Bi atoms. There are four shorter (3.34 Å) and four longer (3.62 Å) Nd–Ni bond lengths. There are a spread of Nd–Bi bond distances ranging from 3.49–3.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Bi atoms. There are one shorter (2.57 Å) and four longer (2.66 Å) Ni–Bi bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.66 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Nd and five Ni atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ni atoms.