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DOE OSTI2020

Materials Data on Pr2AlCo2 by Materials Project

Pr2Co2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Co atoms. There are four shorter (2.98 Å) and two longer (3.10 Å) Pr–Co bond lengths. Co is bonded in a 2-coordinate geometry to six equivalent Pr, one Co, and two equivalent Al atoms. The Co–Co bond length is 2.59 Å. Both Co–Al bond lengths are 2.52 Å. Al is bonded in a 12-coordinate geometry to four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2AlCo2 by Materials Project

Pr2Co2Al crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Co atoms. There are a spread of Pr–Co bond distances ranging from 2.95–3.05 Å. Co is bonded in a 9-coordinate geometry to six equivalent Pr, one Co, and two equivalent Al atoms. The Co–Co bond length is 2.42 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Co–Al bond lengths. Al is bonded in a 12-coordinate geometry to four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7Al7Co6 by Materials Project

Pr7Co6Al7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pr–Al bond lengths are 3.18 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to six Co and five Al atoms. There are two shorter (2.97 Å) and four longer (3.07 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.03–3.34 Å. In the third Pr site, Pr is bonded in a 1-coordinate geometry to four Co and six Al atoms. There are a spread of Pr–Co bond distances ranging from 2.65–3.14 Å. There are a spread of Pr–Al bond distances ranging from 3.15–3.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to four Pr, one Co, and four Al atoms. The Co–Co bond length is 2.43 Å. There are two shorter (2.50 Å) and two longer (2.68 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Pr and three Al atoms. There are two shorter (2.54 Å) and one longer (2.80 Å) Co–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pr and four equivalent Co atoms to form distorted AlPr4Co4 cuboctahedra that share corners with eight equivalent AlPr5Al2Co5 cuboctahedra and faces with two equivalent AlPr4Co4 cuboctahedra. In the second Al site, Al is bonded to five Pr, five Co, and two equivalent Al atoms to form distorted AlPr5Al2Co5 cuboctahedra that share corners with four equivalent AlPr4Co4 cuboctahedra and faces with two equivalent AlPr5Al2Co5 cuboctahedra. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to seven Pr, two equivalent Co, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al19Co6 by Materials Project

Pr2Co6Al19 crystallizes in the monoclinic C2/m 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 two Co and thirteen Al atoms. There are one shorter (3.39 Å) and one longer (3.44 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.07–3.30 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to two Co and thirteen Al atoms. There are one shorter (3.36 Å) and one longer (3.45 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.05–3.40 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to two Pr and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.42–2.50 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to two Pr and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.53 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.33–2.62 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.67 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to two Pr, three Co, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.04 Å. In the third Al site, Al is bonded in a distorted bent 150 degrees geometry to one Pr, two equivalent Co, and two equivalent Al atoms. Both Al–Al bond lengths are 2.91 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and one Al atom. The Al–Al bond length is 2.60 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Pr, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.90 Å. In the sixth Al site, Al is bonded in a 4-coordinate geometry to one Pr, four Co, and two Al atoms. In the seventh Al site, Al is bonded in a 4-coordinate geometry to one Pr, four Co, and two Al atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and six Al atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to three Co and two Al atoms. In the eleventh Al site, Al is bonded in a distorted bent 150 degrees geometry to one Pr, two equivalent Co, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl4Co by Materials Project

PrCoAl4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to one Co and twelve Al atoms. The Pr–Co bond length is 2.99 Å. There are a spread of Pr–Al bond distances ranging from 3.11–3.28 Å. Co is bonded in a 9-coordinate geometry to one Pr and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.30–2.57 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Pr, two equivalent Co, and eight Al atoms. There are four shorter (2.80 Å) and four longer (2.94 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Al atoms. There are two shorter (2.72 Å) and two longer (3.04 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Pr, two equivalent Co, and six Al atoms. There are one shorter (2.75 Å) and one longer (2.98 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al2Co15 by Materials Project

Pr2Co15Al2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to eighteen Co and one Al atom. There are a spread of Pr–Co bond distances ranging from 2.96–3.34 Å. The Pr–Al bond length is 3.06 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, eight Co, and two equivalent Al atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Co–Co bond lengths. Both Co–Al 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 Al atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.61 Å. Both Co–Al bond lengths are 2.71 Å. In the third Co site, Co is bonded to three equivalent Pr, eight Co, and one Al atom to form a mixture of distorted edge, corner, and face-sharing CoPr3AlCo8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. The Co–Al bond length is 2.58 Å. Al is bonded in a 6-coordinate geometry to one Pr, twelve Co, and one Al atom. The Al–Al bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4AlCo25 by Materials Project

Pr4Co25Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.88–3.21 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.81–3.22 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to two equivalent Pr, eight Co, and one Al atom. There are a spread of Co–Co bond distances ranging from 2.36–2.72 Å. The Co–Al bond length is 2.41 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Pr and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.78 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are four shorter (2.45 Å) and two longer (2.48 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 3-coordinate geometry to three Pr and eight Co atoms. There are four shorter (2.42 Å) and two longer (2.52 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Pr, nine Co, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CoPrAl2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.48 Å. Both Co–Al bond lengths are 2.74 Å. In the sixth Co site, Co is bonded to four equivalent Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr4Co8 cuboctahedra, edges with ten CoPr2Al2Co8 cuboctahedra, and faces with fourteen CoPrAl2Co9 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. All Co–Co bond lengths are 2.51 Å. In the eighth Co site, Co is bonded to eight Co atoms to form distorted CoCo8 cuboctahedra that share corners with sixteen CoPr2Al2Co8 cuboctahedra, edges with two equivalent CoCo8 cuboctahedra, and faces with eight CoPr2Al2Co8 cuboctahedra. All Co–Co bond lengths are 2.35 Å. In the ninth Co site, Co is bonded to two equivalent Pr, eight Co, and two equivalent Al atoms to form CoPr2Al2Co8 cuboctahedra that share corners with nineteen CoPrAl2Co9 cuboctahedra, edges with eight CoPr4Co8 cuboctahedra, and faces with fifteen CoPrAl2Co9 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.51 Å) Co–Co bond lengths. Both Co–Al bond lengths are 3.06 Å. In the tenth Co site, Co is bonded to four Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with eighteen CoPrAl2Co9 cuboctahedra, edges with ten CoPr4Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.47 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Al is bonded in a 2-coordinate geometry to fourteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al3Co14 by Materials Project

Pr2Co14Al3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to sixteen Co and three equivalent Al atoms. There are a spread of Pr–Co bond distances ranging from 3.02–3.22 Å. All Pr–Al bond lengths are 3.28 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, eight Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.67 Å. Both Co–Al bond lengths are 2.42 Å. In the second Co site, Co is bonded to three equivalent Pr, seven Co, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing CoPr3Al2Co7 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.67 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.45 Å. In the third Co site, Co is bonded in a 5-coordinate geometry to one Pr, ten Co, and three equivalent Al atoms. The Co–Co bond length is 2.29 Å. All Co–Al bond lengths are 2.60 Å. Al is bonded in a 10-coordinate geometry to two equivalent Pr and ten Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAlCo4 by Materials Project

PrCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (3.00 Å) and twelve longer (3.24 Å) Pr–Co bond lengths. All Pr–Al bond lengths are 3.00 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Pr, six equivalent Co, and three equivalent Al atoms to form distorted CoPr3Al3Co6 cuboctahedra that share corners with twelve equivalent CoPr4Al2Co6 cuboctahedra, edges with six equivalent CoPr3Al3Co6 cuboctahedra, and faces with twenty CoPr3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.43 Å. All Co–Al bond lengths are 3.00 Å. In the second Co site, Co is bonded to four equivalent Pr, six Co, and two equivalent Al atoms to form distorted CoPr4Al2Co6 cuboctahedra that share corners with twenty CoPr3Al3Co6 cuboctahedra, edges with ten equivalent CoPr4Al2Co6 cuboctahedra, and faces with sixteen CoPr3Al3Co6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.66 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.48 Å. Al is bonded in a 12-coordinate geometry to three equivalent Pr and nine Co atoms.

36 MATERIALS SCIENCE↗