Materials Data on Ce4Ni3Bi8 by Materials Project

Abstract

Ce4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Ni and nine Bi atoms. Both Ce–Ni bond lengths are 3.12 Å. There are a spread of Ce–Bi bond distances ranging from 3.33–3.52 Å. In the second Ce site, Ce is bonded to four Ni and eight Bi atoms to form a mixture of distorted edge, corner, and face-sharing CeNi4Bi8 cuboctahedra. All Ce–Ni bond lengths are 3.15 Å. There are a spread of Ce–Bi bond distances ranging from 3.32–3.51 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.71 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.67 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.71 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.24 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Ce and two equivalent Ni atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms.