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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaCu3Ni2 by Materials Project

LaNi2Cu3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Cu atoms. All La–Ni bond lengths are 2.90 Å. All La–Cu bond lengths are 3.24 Å. Ni is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Cu atoms. All Ni–Cu bond lengths are 2.51 Å. Cu is bonded to four equivalent La, four equivalent Ni, and four equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuLa4Cu4Ni4 cuboctahedra. All Cu–Cu bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(CuNi)5 by Materials Project

La2(NiCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to twelve Ni and six Cu atoms. There are eight shorter (3.22 Å) and four longer (3.23 Å) La–Ni bond lengths. There are two shorter (2.92 Å) and four longer (2.95 Å) La–Cu bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All La–Ni bond lengths are 3.23 Å. There are a spread of La–Cu bond distances ranging from 2.93–3.23 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent La, four equivalent Ni, and four equivalent Cu atoms to form NiLa4Cu4Ni4 cuboctahedra that share corners with four equivalent CuLa4Cu4Ni4 cuboctahedra, corners with twelve NiLa4Cu5Ni3 cuboctahedra, edges with ten NiLa4Cu5Ni3 cuboctahedra, and faces with ten NiLa4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Cu bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four La, three Ni, and five Cu atoms to form NiLa4Cu5Ni3 cuboctahedra that share corners with two equivalent CuLa4Cu4Ni4 cuboctahedra, corners with fourteen NiLa4Cu4Ni4 cuboctahedra, edges with two equivalent CuLa4Cu4Ni4 cuboctahedra, edges with eight NiLa4Cu4Ni4 cuboctahedra, faces with two equivalent CuLa4Cu4Ni4 cuboctahedra, and faces with eight NiLa4Cu4Ni4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.57 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.46–2.56 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three La, four equivalent Ni, and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.48 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three La and six Ni atoms. In the third Cu site, Cu is bonded to four equivalent La, four equivalent Ni, and four equivalent Cu atoms to form CuLa4Cu4Ni4 cuboctahedra that share corners with four equivalent CuLa4Cu4Ni4 cuboctahedra, corners with twelve NiLa4Cu5Ni3 cuboctahedra, edges with two equivalent CuLa4Cu4Ni4 cuboctahedra, edges with eight equivalent NiLa4Cu5Ni3 cuboctahedra, faces with two equivalent CuLa4Cu4Ni4 cuboctahedra, and faces with eight equivalent NiLa4Cu5Ni3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Cu3Ni by Materials Project

La2NiCu3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ni and ten Cu atoms to form a mixture of face and edge-sharing LaCu10Ni2 cuboctahedra. Both La–Ni bond lengths are 3.05 Å. There are a spread of La–Cu bond distances ranging from 3.13–3.19 Å. In the second La site, La is bonded to four equivalent Ni and eight Cu atoms to form a mixture of face and edge-sharing LaCu8Ni4 cuboctahedra. All La–Ni bond lengths are 3.14 Å. There are a spread of La–Cu bond distances ranging from 3.07–3.17 Å. Ni is bonded in a 9-coordinate geometry to six La and three Cu atoms. There are one shorter (2.45 Å) and two longer (2.46 Å) Ni–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six La and three Cu atoms. There are one shorter (2.45 Å) and two longer (2.48 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six La, two equivalent Ni, and one Cu atom. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCuNi4 by Materials Project

LaNi4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Cu atoms. There are three shorter (2.90 Å) and twelve longer (3.21 Å) La–Ni bond lengths. All La–Cu bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, six equivalent Ni, and three equivalent Cu atoms to form distorted NiLa3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Cu2Ni6 cuboctahedra, edges with six equivalent NiLa3Cu3Ni6 cuboctahedra, faces with three equivalent CuLa3Ni9 cuboctahedra, and faces with twenty NiLa3Cu3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. All Ni–Cu bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Cu atoms to form NiLa4Cu2Ni6 cuboctahedra that share corners with four equivalent CuLa3Ni9 cuboctahedra, corners with twenty NiLa3Cu3Ni6 cuboctahedra, edges with ten equivalent NiLa4Cu2Ni6 cuboctahedra, faces with six equivalent CuLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Cu3Ni6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.47 Å. Cu is bonded to three equivalent La and nine Ni atoms to form distorted CuLa3Ni9 cuboctahedra that share corners with twenty-one NiLa3Cu3Ni6 cuboctahedra, edges with six equivalent CuLa3Ni9 cuboctahedra, faces with two equivalent CuLa3Ni9 cuboctahedra, and faces with twenty-one NiLa3Cu3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗