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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr2Ga3Cu by Materials Project

Pr2CuGa3 crystallizes in the trigonal P3m1 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 three equivalent Cu and nine Ga atoms. All Pr–Cu bond lengths are 3.03 Å. There are a spread of Pr–Ga bond distances ranging from 3.10–3.51 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Pr–Cu bond lengths are 3.29 Å. There are six shorter (3.09 Å) and three longer (3.50 Å) Pr–Ga bond lengths. Cu is bonded in a 9-coordinate geometry to six Pr and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.60 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Pr and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ga5Cu3 by Materials Project

Pr2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.30 Å) and two longer (3.35 Å) Pr–Cu bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.26–3.35 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.46 Å. In the second Cu site, Cu is bonded to four equivalent Pr and eight Ga atoms to form distorted CuPr4Ga8 cuboctahedra that share corners with four equivalent CuPr4Ga8 cuboctahedra, faces with four equivalent CuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (3.02 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.46 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Cu, and three Ga atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Pr, four equivalent Cu, and four equivalent Ga atoms to form GaPr4Ga4Cu4 cuboctahedra that share corners with four equivalent GaPr4Ga4Cu4 cuboctahedra, faces with four equivalent CuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗