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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaCu5 by Materials Project

LaCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (2.98 Å) and twelve longer (3.31 Å) La–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent La and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuLa4Cu8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.58 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu4 by Materials Project

LaCu4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to sixteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.96–3.43 Å. In the second La site, La is bonded in a 6-coordinate geometry to fourteen Cu atoms. There are a spread of La–Cu bond distances ranging from 3.01–3.29 Å. In the third La site, La is bonded in a 8-coordinate geometry to sixteen Cu atoms. There are a spread of La–Cu bond distances ranging from 3.06–3.30 Å. In the fourth La site, La is bonded in a 10-coordinate geometry to sixteen Cu atoms. There are a spread of La–Cu bond distances ranging from 3.02–3.31 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four La and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.78 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four La and five Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.69 Å. In the third Cu site, Cu is bonded to four La and eight Cu atoms to form a mixture of edge, face, and corner-sharing CuLa4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.68 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to four La and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.87 Å. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to five La and six Cu atoms. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to four La and six Cu atoms. There are two shorter (2.51 Å) and one longer (2.78 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to two La and ten Cu atoms to form a mixture of face and corner-sharing CuLa2Cu10 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.63 Å. In the eighth Cu site, Cu is bonded to four La and eight Cu atoms to form a mixture of edge, face, and corner-sharing CuLa4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu6 by Materials Project

LaCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.91–3.40 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.72 Å. In the second Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.81 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent La and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.90 Å. In the fourth Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.62 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent La and six Cu atoms. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu6 by Materials Project

LaCu6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.94–3.41 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent La and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–3.11 Å. In the second Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.63 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.06 Å. In the fourth Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuLa3Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.62 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent La and eight Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu13 by Materials Project

LaCu13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to twenty-four equivalent Cu atoms. All La–Cu bond lengths are 3.38 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve equivalent Cu atoms to form a mixture of corner and face-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. In the second Cu site, Cu is bonded to two equivalent La and ten Cu atoms to form distorted CuLa2Cu10 cuboctahedra that share corners with twenty-eight CuCu12 cuboctahedra, edges with eight equivalent CuLa2Cu10 cuboctahedra, and faces with twenty-five CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu by Materials Project

LaCu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of La–Cu bond distances ranging from 2.94–3.18 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent La and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗