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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrMgNi4 by Materials Project

PrMgNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Ni atoms. All Mg–Pr bond lengths are 3.10 Å. All Mg–Ni bond lengths are 2.96 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All Pr–Ni bond lengths are 2.97 Å. Ni is bonded to three equivalent Mg, three equivalent Pr, and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiPr3Mg3Ni6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgNi2 by Materials Project

MgPr2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Pr and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing MgPr8Ni4 cuboctahedra. All Mg–Pr bond lengths are 3.40 Å. All Mg–Ni bond lengths are 3.01 Å. Pr is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Ni atoms. There are two shorter (2.94 Å) and four longer (2.98 Å) Pr–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Pr, and one Ni atom. The Ni–Ni bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMg2Ni9 by Materials Project

PrMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (2.82 Å) and three longer (2.87 Å) Mg–Ni bond lengths. Pr is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.17 Å) Pr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Pr, and seven Ni atoms to form a mixture of corner, edge, and face-sharing NiPr2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiPr2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr2Mg3Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Mg4Ni7 by Materials Project

Mg4Pr23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of face and corner-sharing MgPr9Mg3 cuboctahedra. There are one shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Pr bond distances ranging from 3.44–3.71 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. There are a spread of Mg–Pr bond distances ranging from 3.46–3.66 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg, four Pr, and two Ni atoms. There are two shorter (3.78 Å) and two longer (3.80 Å) Pr–Pr bond lengths. There are one shorter (2.85 Å) and one longer (2.93 Å) Pr–Ni bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. Both Pr–Pr bond lengths are 3.78 Å. There are two shorter (2.97 Å) and one longer (3.03 Å) Pr–Ni bond lengths. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pr and three equivalent Ni atoms. All Pr–Pr bond lengths are 4.07 Å. All Pr–Ni bond lengths are 2.94 Å. In the fourth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg, two equivalent Pr, and two equivalent Ni atoms. Both Pr–Pr bond lengths are 3.79 Å. Both Pr–Ni bond lengths are 2.89 Å. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to one Mg, eleven Pr, and two equivalent Ni atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–3.76 Å. Both Pr–Ni bond lengths are 3.63 Å. In the sixth Pr site, Pr is bonded in a distorted water-like geometry to one Mg, one Pr, and four Ni atoms. There are two shorter (2.84 Å) and two longer (3.64 Å) Pr–Ni bond lengths. In the seventh Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg, ten Pr, and two Ni atoms. There are two shorter (3.60 Å) and two longer (3.72 Å) Pr–Pr bond lengths. There are one shorter (3.49 Å) and one longer (3.65 Å) Pr–Ni bond lengths. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Pr, and three equivalent Ni atoms. All Pr–Ni bond lengths are 2.89 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three Mg, two equivalent Pr, and three Ni atoms. All Pr–Ni bond lengths are 2.89 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to eight Pr atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3MgNi14 by Materials Project

Pr3MgNi14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four Pr and twelve Ni atoms. There are three shorter (3.14 Å) and one longer (3.32 Å) Mg–Pr bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.84–3.06 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.89–3.27 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.89–3.20 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. There are six shorter (2.90 Å) and six longer (2.95 Å) Pr–Ni bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mg, four Pr, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.52 Å. In the second Ni site, Ni is bonded to two equivalent Mg, three Pr, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiPr3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.51 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the seventh Ni site, Ni is bonded to three equivalent Mg, three equivalent Pr, and six Ni atoms to form NiPr3Mg3Ni6 cuboctahedra that share corners with twelve NiPr4MgNi7 cuboctahedra, edges with six equivalent NiPr3Mg3Ni6 cuboctahedra, and faces with eighteen NiPr4MgNi7 cuboctahedra. In the eighth Ni site, Ni is bonded to four Pr and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiPr4Ni8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗