Materials Data on Pr21Fe8Bi7C12 by Materials Project

Abstract

Pr21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All Pr–C bond lengths are 2.66 Å. All Pr–Bi bond lengths are 3.39 Å. In the second Pr site, Pr is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both Pr–C bond lengths are 2.55 Å. There are two shorter (3.41 Å) and one longer (3.96 Å) Pr–Bi bond lengths. In the third Pr site, Pr is bonded in an octahedral geometry to six equivalent Bi atoms. All Pr–Bi bond lengths are 3.44 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.90 Å. C is bonded to four Pr and two equivalent Fe atoms to form distorted CPr4Fe2 octahedra that share corners with two equivalent BiPr12 cuboctahedra and edges with five equivalent CPr4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Pr atoms. In the second Bi site, Bi is bonded to twelve equivalent Pr atoms to form BiPr12 cuboctahedra that share corners with twenty-four equivalent CPr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°.