Materials Data on Pr2Co7B3 by Materials Project

Abstract

Pr2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three 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 (3.06 Å) and one longer (3.31 Å) Pr–Pr bond lengths. There are six shorter (2.89 Å) and six longer (3.03 Å) Pr–Co bond lengths. All Pr–B bond lengths are 2.98 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to two equivalent Pr, twelve equivalent Co, and six equivalent B atoms. All Pr–Co bond lengths are 2.96 Å. All Pr–B bond lengths are 2.97 Å. In the third 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 2.97 Å. There are three inequivalent Co sites. In the first 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 2.06 Å. In the second Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four Pr and four B atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms.