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DOE OSTI2020

Materials Data on Pr3Ga10Ni by Materials Project

Pr3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Ga atoms to form a mixture of edge and face-sharing PrGa12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.28 Å) Pr–Ga bond lengths. In the second Pr site, Pr is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.19–3.40 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.50 Å) and four longer (2.52 Å) Ni–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.45–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and three Ga atoms. The Ga–Ga bond length is 2.61 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and three Ga atoms. The Ga–Ga bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(GaNi)2 by Materials Project

Pr3(NiGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Ni and five Ga atoms. There are a spread of Pr–Ni bond distances ranging from 2.83–3.32 Å. There are a spread of Pr–Ga bond distances ranging from 3.12–3.45 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Ni and five Ga atoms. There are two shorter (3.14 Å) and two longer (3.16 Å) Pr–Ni bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.08–3.21 Å. Ni is bonded in a 10-coordinate geometry to six Pr, one Ni, and three Ga atoms. The Ni–Ni bond length is 2.70 Å. There are one shorter (2.52 Å) and two longer (2.60 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the second Ga site, Ga is bonded to eight Pr and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing GaPr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGa2Ni3 by Materials Project

PrNi3Ga2 crystallizes in the hexagonal P-62m 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 nine Ni and nine Ga atoms. There are six shorter (3.10 Å) and three longer (3.17 Å) Pr–Ni bond lengths. There are three shorter (3.27 Å) and six longer (3.31 Å) Pr–Ga bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni atoms. There are six shorter (2.85 Å) and six longer (3.33 Å) Pr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Pr, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.98 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.49 Å. In the second Ni site, Ni is bonded to four Pr, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiPr4Ga4Ni4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.69 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Pr, six Ni, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ga7Ni by Materials Project

Pr2NiGa7 crystallizes in the tetragonal P4mm 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 four equivalent Ni and twelve Ga atoms. All Pr–Ni bond lengths are 3.35 Å. There are a spread of Pr–Ga bond distances ranging from 3.17–3.32 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.23–3.55 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.32 Å) and four longer (2.39 Å) Ni–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four Pr, two equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded to four Pr and eight Ga atoms to form a mixture of distorted corner and face-sharing GaPr4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.58–3.04 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. The Ga–Ga bond length is 2.48 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Pr, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2GaNi2 by Materials Project

Pr2Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Ga atoms. There are two shorter (2.95 Å) and four longer (3.05 Å) Pr–Ni bond lengths. There are two shorter (3.25 Å) and two longer (3.34 Å) Pr–Ga bond lengths. Ni is bonded in a 10-coordinate geometry to six equivalent Pr, one Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.56 Å. Both Ni–Ga bond lengths are 2.59 Å. Ga is bonded to eight equivalent Pr and four equivalent Ni atoms to form a mixture of edge and face-sharing GaPr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(GaNi3)2 by Materials Project

Pr3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.84 Å) and four longer (3.09 Å) Pr–Ni bond lengths. All Pr–Ga bond lengths are 3.22 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Pr, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.62 Å) and two longer (2.96 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.53 Å. Ga is bonded to six equivalent Pr and six equivalent Ni atoms to form a mixture of face and corner-sharing GaPr6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGaNi by Materials Project

PrNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ga atoms. There are a spread of Pr–Ni bond distances ranging from 2.93–3.34 Å. There are a spread of Pr–Ga bond distances ranging from 3.07–3.23 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.54–2.71 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗