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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu3Ni by Materials Project

NiCu3 is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Ni–Ni bond lengths are 2.46 Å. All Ni–Cu bond lengths are 2.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six Cu atoms. There are four shorter (2.46 Å) and two longer (2.50 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Cu atoms. All Cu–Cu bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Ni(CO5)2 by Materials Project

NiCu3(CO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Ni–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.86–2.46 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Cu–O bond distances ranging from 1.84–2.46 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.92–2.25 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ni4+, two equivalent Cu+2.67+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ni4+ and one Cu+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu+2.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Cu+2.67+ atom.

36 MATERIALS SCIENCE↗