Materials Data on Pr2Fe6Co8B by Materials Project

Abstract

Pr2Fe6Co8B is beta Uranium-derived structured and 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 eight Fe, eight Co, and two equivalent B atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.16 Å. There are a spread of Pr–Co bond distances ranging from 3.01–3.25 Å. Both Pr–B bond lengths are 3.23 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to six Fe, ten Co, and one B atom. There are four shorter (3.04 Å) and two longer (3.36 Å) Pr–Fe bond lengths. There are a spread of Pr–Co bond distances ranging from 3.03–3.29 Å. The Pr–B bond length is 2.88 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Pr, four equivalent Fe, and four equivalent Co atoms to form distorted FePr4Fe4Co4 cuboctahedra that share corners with four equivalent FePr4Fe4Co4 cuboctahedra, corners with eight equivalent CoPr3Fe3Co6 cuboctahedra, and faces with four equivalent CoPr3Fe3Co6 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. All Fe–Co bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Pr, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.75 Å) Fe–Co bond lengths. Both Fe–B bond lengths are 2.06 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, one Fe, six Co, and one B atom. There are a spread of Fe–Co bond distances ranging from 2.40–2.73 Å. The Fe–B bond length is 2.10 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two Pr, five Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.60–2.73 Å. In the second Co site, Co is bonded to three Pr, three Fe, and six Co atoms to form distorted CoPr3Fe3Co6 cuboctahedra that share corners with four equivalent FePr4Fe4Co4 cuboctahedra, corners with four equivalent CoPr3Fe3Co6 cuboctahedra, an edgeedge with one CoPr3Fe3Co6 cuboctahedra, faces with two equivalent FePr4Fe4Co4 cuboctahedra, and faces with two equivalent CoPr3Fe3Co6 cuboctahedra. There are two shorter (2.36 Å) and one longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Pr, four Fe, and six Co atoms. There are two shorter (2.47 Å) and one longer (2.54 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms.