Materials Data on Pr3Co11B4 by Materials Project

Abstract

Pr3Co11B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to two Pr, twelve Co, and six equivalent B atoms. There are one shorter (3.10 Å) and one longer (3.32 Å) Pr–Pr bond lengths. There are six shorter (2.90 Å) and six longer (3.01 Å) Pr–Co bond lengths. All Pr–B bond lengths are 2.98 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Pr and six equivalent Co atoms. All Pr–Co bond lengths are 2.98 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent B atoms. All Co–B bond lengths are 2.08 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.49 Å. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Pr and six Co atoms.