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DOE OSTI2020

Materials Data on PrGaCo2 by Materials Project

PrCo2Ga crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Pr is bonded in a 2-coordinate geometry to ten Co and three equivalent Ga atoms. There are two shorter (3.01 Å) and eight longer (3.23 Å) Pr–Co bond lengths. There are two shorter (3.03 Å) and one longer (3.08 Å) Pr–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Pr, four Co, and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing CoPr4Ga4Co4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.66 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.42 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to six equivalent Pr, two equivalent Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.40 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Pr and six Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pr8Ga3Co by Materials Project

Pr8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to one Co and four equivalent Ga atoms. The Pr–Co bond length is 3.02 Å. There are a spread of Pr–Ga bond distances ranging from 3.08–3.80 Å. In the second Pr site, Pr is bonded in a distorted tetrahedral geometry to one Co and three equivalent Ga atoms. The Pr–Co bond length is 2.69 Å. All Pr–Ga bond lengths are 3.26 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Pr–Co bond length is 2.87 Å. There are two shorter (3.28 Å) and two longer (3.91 Å) Pr–Ga bond lengths. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are three shorter (3.47 Å) and three longer (3.51 Å) Pr–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Pr atoms. Ga is bonded in a 11-coordinate geometry to eleven Pr atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PrGaCo by Materials Project

PrCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to four equivalent Co and six equivalent Ga atoms. There are a spread of Pr–Co bond distances ranging from 2.70–3.11 Å. There are a spread of Pr–Ga bond distances ranging from 3.14–3.36 Å. Co is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Co, and three equivalent Ga atoms. Both Co–Co bond lengths are 2.52 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. Ga is bonded in a 6-coordinate geometry to six equivalent Pr and three equivalent Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PrGa2Co3 by Materials Project

PrCo3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to twelve equivalent Co and six equivalent Ga atoms. All Pr–Co bond lengths are 3.27 Å. All Pr–Ga bond lengths are 3.09 Å. Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing CoPr4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.68 Å. All Co–Ga bond lengths are 2.43 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pr(Ga4Co)2 by Materials Project

PrCo2Ga8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.13–3.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.36–2.67 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.32–2.62 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.92 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.95 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are four shorter (2.80 Å) and four longer (2.95 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.12 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and six Ga atoms. There are one shorter (2.69 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–3.03 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.06 Å. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to three Co and eight Ga atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pr2Ga2Co15 by Materials Project

Pr2Co15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Co and one Ga atom. There are a spread of Pr–Co bond distances ranging from 2.95–3.34 Å. The Pr–Ga bond length is 3.02 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Pr, eight Co, and two equivalent Ga atoms to form distorted CoPr2Ga2Co8 cuboctahedra that share corners with fourteen CoPr2Ga2Co8 cuboctahedra, edges with six equivalent CoPr3GaCo8 cuboctahedra, and faces with ten CoPr2Ga2Co8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.55 Å. In the second Co site, Co is bonded in a distorted q6 geometry to two equivalent Pr, eight Co, and two equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. Both Co–Ga bond lengths are 2.75 Å. In the third Co site, Co is bonded to three equivalent Pr, eight Co, and one Ga atom to form a mixture of corner, edge, and face-sharing CoPr3GaCo8 cuboctahedra. Both Co–Co bond lengths are 2.48 Å. The Co–Ga bond length is 2.61 Å. Ga is bonded in a 7-coordinate geometry to one Pr, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.62 Å.

36 MATERIALS SCIENCE↗