Materials Data on Pr3Co13B2 by Materials Project

Abstract

Pr3Co13B2 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 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.95–3.27 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Pr–Co bond lengths are 2.94 Å. All Pr–B bond lengths are 2.95 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.56 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. All Co–Co bond lengths are 2.48 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to four Pr, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.07 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms.