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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.74 Å. Both Pd–N bond lengths are 1.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.54 Å. Both Cu–N bond lengths are 1.90 Å. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.71 Å. There is one shorter (1.81 Å) and one longer (1.93 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.64 Å. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a 8-coordinate geometry to one Pd and seven Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.62 Å. Both Pd–N bond lengths are 1.87 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.65 Å. Both Cu–N bond lengths are 1.87 Å. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.65 Å. There is one shorter (1.81 Å) and one longer (1.92 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.64 Å. Both Cu–N bond lengths are 1.87 Å. In the fourth Cu site, Cu is bonded in a distorted single-bond geometry to one Pd and seven Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to two equivalent Pd atoms. In the second N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu23PdN8 by Materials Project

PdCu23N8 is High-temperature superconductor-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to two equivalent N atoms. Both Pd–N bond lengths are 2.04 Å. There are fifteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the second Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the third Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the sixth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cu–N bond length. In the eighth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. In the ninth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. In the tenth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.83 Å. In the eleventh Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the twelfth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. There are three inequivalent N sites. In the first N site, N is bonded to one Pd and five Cu atoms to form corner-sharing NCu5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu31PdN8 by Materials Project

PdCu31N8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.72 Å. Both Pd–N bond lengths are 1.97 Å. There are fourteen inequivalent Cu sites. In the first Cu site, Cu is bonded to one Pd and eleven Cu atoms to form distorted CuCu11Pd cuboctahedra that share corners with twelve CuCu11Pd cuboctahedra, faces with six CuCu11Pd cuboctahedra, and faces with eight NCu6 octahedra. There are a spread of Cu–Cu bond distances ranging from 2.69–2.76 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu11Pd cuboctahedra, faces with six CuCu11Pd cuboctahedra, and faces with eight NCu6 octahedra. There are a spread of Cu–Cu bond distances ranging from 2.70–2.76 Å. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifth Cu site, Cu is bonded in a linear geometry to four Cu and two N atoms. Both Cu–N bond lengths are 1.93 Å. In the sixth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Cu–N bond length. In the seventh Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.90 Å. In the eighth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. There is one shorter (1.92 Å) and one longer (1.94 Å) Cu–N bond length. In the ninth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.93 Å. In the tenth Cu site, Cu is bonded in a linear geometry to four Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the eleventh Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the twelfth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to four Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. There are six inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four Cu atoms to form NCu4Pd2 octahedra that share corners with six NCu4Pd2 octahedra and faces with eight equivalent CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with eight equivalent CuCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu4Pd2 octahedra and faces with eight equivalent CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with eight equivalent CuCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu4Pd2 octahedra and faces with eight CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with eight CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to two equivalent N atoms. Both Pd–N bond lengths are 1.96 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.96 Å. In the second Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the third Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the sixth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.96 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cu–N bond length. In the eighth Cu site, Cu is bonded in a linear geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cu–N bond length. There are three inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6PdN2 by Materials Project

PdCu6N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with eight equivalent NCu6 octahedra. There are four shorter (2.71 Å) and eight longer (2.72 Å) Pd–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two equivalent Pd and two equivalent N atoms. Both Cu–N bond lengths are 1.92 Å. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Pd and two equivalent N atoms. Both Cu–N bond lengths are 1.98 Å. In the third Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.88 Å. N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with four equivalent PdCu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu12PdN4 by Materials Project

PdCu12N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.65 Å. Both Pd–N bond lengths are 1.97 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.72 Å. There is one shorter (1.82 Å) and one longer (1.91 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and eight Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded in a square co-planar geometry to four equivalent Cu atoms. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two N atoms. All Pd–Cu bond lengths are 2.67 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Pd–N bond length. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.57 Å. There is one shorter (1.80 Å) and one longer (2.10 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.83 Å) and one longer (1.88 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.68 Å. There is one shorter (1.76 Å) and one longer (1.95 Å) Cu–N bond length. In the fourth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.75 Å. There is one shorter (1.81 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and seven Cu atoms. There are six inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the fourth N site, N is bonded in an octahedral geometry to six Cu atoms. In the fifth N site, N is bonded in a square co-planar geometry to four Cu atoms. In the sixth N site, N is bonded in a linear geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3PdN by Materials Project

Cu3PdN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Cu atoms to form PdCu12 cuboctahedra that share corners with twelve equivalent PdCu12 cuboctahedra, faces with six equivalent PdCu12 cuboctahedra, and faces with eight equivalent NCu6 octahedra. All Pd–Cu bond lengths are 2.74 Å. Cu is bonded in a linear geometry to four equivalent Pd and two equivalent N atoms. Both Cu–N bond lengths are 1.94 Å. N is bonded to six equivalent Cu atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with eight equivalent PdCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗