Materials Data on Pr2Co14B by Materials Project

Abstract

Pr2Co14B crystallizes in the tetragonal P4_2/mnm 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 sixteen Co and two equivalent B atoms. There are a spread of Pr–Co bond distances ranging from 2.98–3.26 Å. Both Pr–B bond lengths are 3.13 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Pr–Co bond distances ranging from 2.98–3.32 Å. The Pr–B bond length is 2.85 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.59 Å. In the second Co site, Co is bonded to four Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with twelve CoPr4Co8 cuboctahedra and faces with four equivalent CoPr3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.71 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.03 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Pr and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.59–2.72 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Pr, seven Co, and one B atom. The Co–Co bond length is 2.51 Å. The Co–B bond length is 2.06 Å. In the sixth Co site, Co is bonded to three Pr and nine Co atoms to form distorted CoPr3Co9 cuboctahedra that share corners with eight CoPr4Co8 cuboctahedra, an edgeedge with one CoPr3Co9 cuboctahedra, and faces with four CoPr4Co8 cuboctahedra. The Co–Co bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to three Pr and six Co atoms.