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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr3(CuSn)4 by Materials Project

Pr3(CuSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Sn atoms to form distorted edge-sharing PrSn6 octahedra. There are four shorter (3.13 Å) and two longer (3.28 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.26 Å) and two longer (3.28 Å) Pr–Cu bond lengths. There are two shorter (3.24 Å) and four longer (3.37 Å) Pr–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Pr, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.58 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Pr and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCuSn by Materials Project

PrCuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of edge and face-sharing PrCu6Sn6 cuboctahedra. All Pr–Cu bond lengths are 3.32 Å. All Pr–Sn bond lengths are 3.32 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Sn atoms. All Cu–Sn bond lengths are 2.65 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(CuSn)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCuSn2 by Materials Project

PrCuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Cu and ten Sn atoms. All Pr–Cu bond lengths are 3.52 Å. There are a spread of Pr–Sn bond distances ranging from 3.46–3.58 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.52–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Pr, one Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.80 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCu9Sn4 by Materials Project

PrCu9Sn4 is alpha-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.56 Å) and eight longer (3.81 Å) Pr–Cu bond lengths. All Pr–Sn bond lengths are 3.54 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to two equivalent Pr, seven Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–3.18 Å. There are two shorter (2.83 Å) and two longer (2.86 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a distorted cuboctahedral geometry to eight Cu and four equivalent Sn atoms. All Cu–Cu bond lengths are 2.50 Å. All Cu–Sn bond lengths are 2.62 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr, eight Cu, and two equivalent Sn atoms. There are two shorter (2.52 Å) and one longer (2.72 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.70 Å. Sn is bonded in a 12-coordinate geometry to two equivalent Pr, seven Cu, and three equivalent Sn atoms. There are two shorter (2.87 Å) and one longer (3.05 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(CuSn2)3 by Materials Project

Pr2(CuSn2)3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Cu and eight Sn atoms to form a mixture of corner and face-sharing PrCu4Sn8 cuboctahedra. All Pr–Cu bond lengths are 3.27 Å. There are four shorter (3.30 Å) and four longer (3.36 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.43 Å) Pr–Cu bond lengths. There are four shorter (3.39 Å) and four longer (3.54 Å) Pr–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.62 Å) and two longer (2.69 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Sn atoms. There are one shorter (2.93 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.17 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CuSn)2 by Materials Project

PrCu2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.38 Å) and four longer (3.45 Å) Pr–Cu bond lengths. There are four shorter (3.38 Å) and four longer (3.59 Å) Pr–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.62 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.54 Å) and four longer (2.67 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Cu4Sn5 by Materials Project

Pr2Cu4Sn5 crystallizes in the tetragonal I4mm 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 five Cu and eight Sn atoms. There are four shorter (3.22 Å) and one longer (3.25 Å) Pr–Cu bond lengths. There are four shorter (3.28 Å) and four longer (3.31 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Cu and four equivalent Sn atoms. There are a spread of Pr–Cu bond distances ranging from 3.17–3.44 Å. All Pr–Sn bond lengths are 3.41 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Sn atoms. Both Cu–Cu bond lengths are 2.46 Å. Both Cu–Sn bond lengths are 2.69 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Pr and five Cu atoms. The Cu–Cu bond length is 2.38 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr, one Cu, and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.68 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Sn atoms. There are one shorter (2.87 Å) and four longer (3.20 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.20 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗