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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr2CdNi2 by Materials Project

Pr2Ni2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Cd atoms. There are two shorter (2.93 Å) and four longer (2.98 Å) Pr–Ni bond lengths. All Pr–Cd bond lengths are 3.39 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Pr, one Ni, and two equivalent Cd atoms. The Ni–Ni bond length is 2.48 Å. Both Ni–Cd bond lengths are 3.03 Å. Cd is bonded to eight equivalent Pr and four equivalent Ni atoms to form a mixture of face and corner-sharing CdPr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCdNi4 by Materials Project

PrNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Pr–Ni bond lengths are 2.97 Å. All Pr–Cd bond lengths are 3.10 Å. Ni is bonded to three equivalent Pr, six equivalent Ni, and three equivalent Cd atoms to form a mixture of face, edge, and corner-sharing NiPr3Cd3Ni6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.56 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.97 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Pr and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Ni7 by Materials Project

Pr23Ni7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two Cd atoms. Both Pr–Ni bond lengths are 2.86 Å. There are one shorter (3.60 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.93 Å) and one longer (2.99 Å) Pr–Ni bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Pr–Ni bond lengths. Both Pr–Cd bond lengths are 3.61 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Pr–Ni bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to two equivalent Ni and one Cd atom. Both Pr–Ni bond lengths are 3.61 Å. The Pr–Cd bond length is 3.37 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All Pr–Ni bond lengths are 2.89 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.80 Å) and two longer (3.60 Å) Pr–Ni bond lengths. The Pr–Cd bond length is 3.38 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.43 Å) and one longer (3.60 Å) Pr–Ni bond lengths. Both Pr–Cd bond lengths are 3.38 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Pr–Ni bond lengths are 2.86 Å. All Pr–Cd bond lengths are 3.55 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Cd10Ni)2 by Materials Project

Pr(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.48 Å) Pr–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdPrCd10Ni cuboctahedra, and faces with six equivalent CdPrCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.07 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Pr, one Ni, and ten Cd atoms to form distorted CdPrCd10Ni cuboctahedra that share corners with fifteen equivalent CdPrCd10Ni cuboctahedra, edges with two equivalent CdPrCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdPrCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pr and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CdNi by Materials Project

Pr4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Pr–Ni bond lengths are 2.91 Å. All Pr–Cd bond lengths are 3.59 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Pr–Ni bond lengths are 2.90 Å. Both Pr–Cd bond lengths are 3.60 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Pr–Ni bond lengths are 3.61 Å. Both Pr–Cd bond lengths are 3.39 Å. Ni is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗