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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 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 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↗