Materials Data on PrGa3Co10 by Materials Project

Abstract

PrCo10Ga3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Co and six Ga atoms. There are a spread of Pr–Co bond distances ranging from 3.27–3.40 Å. There are a spread of Pr–Ga bond distances ranging from 3.27–3.30 Å. There are nine inequivalent Co sites. In the first Co site, Co is bonded to ten Co and two equivalent Ga atoms to form face-sharing CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.44 Å. Both Co–Ga bond lengths are 2.47 Å. In the second Co site, Co is bonded to eight Co and four Ga atoms to form a mixture of corner and face-sharing CoGa4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.49 Å. All Co–Ga bond lengths are 2.47 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.77 Å. There are one shorter (2.45 Å) and two longer (2.49 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded to two equivalent Pr, eight Co, and two Ga atoms to form distorted CoPr2Ga2Co8 cuboctahedra that share corners with five CoGa4Co8 cuboctahedra and faces with five CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.53 Å. There are one shorter (2.44 Å) and one longer (2.46 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.70 Å. There are one shorter (2.40 Å) and two longer (2.49 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, six Co, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.58 Å) Co–Co bond lengths. There are two shorter (2.41 Å) and two longer (2.47 Å) Co–Ga bond lengths. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.71 Å. There are a spread of Co–Ga bond distances ranging from 2.53–2.58 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are one shorter (2.50 Å) and one longer (2.66 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.52–2.61 Å. In the ninth Co site, Co is bonded to two equivalent Pr, nine Co, and one Ga atom to form a mixture of distorted corner and face-sharing CoPr2GaCo9 cuboctahedra. The Co–Ga bond length is 2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Pr and nine Co atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr and ten Co atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Pr and nine Co atoms.