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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiCu2NiO4 by Materials Project

TiNiCu2O4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are two shorter (2.07 Å) and four longer (2.09 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. All Cu–O bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.34 Å) and four longer (2.35 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, two equivalent Ni2+, and three Cu1+ atoms to form a mixture of edge and corner-sharing OTiCu3Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ti4+, one Ni2+, and three Cu1+ atoms to form OTi2Cu3Ni octahedra that share corners with six equivalent OTi2Cu3Ni octahedra and edges with twelve OTiCu3Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCu2NiO4 by Materials Project

TiNiCu2O4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 2.04 Å. Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.03 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.88 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ni2+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OCuNi3 trigonal pyramids. The O–Cu bond length is 1.80 Å. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cu1+ atom to form distorted OTi3Cu trigonal pyramids that share corners with ten OCuNi3 trigonal pyramids and edges with three equivalent OTi3Cu trigonal pyramids. The O–Cu bond length is 1.88 Å. In the third O2- site, O2- is bonded to three equivalent Ni2+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OCuNi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Cu1+ atom to form distorted OTi3Cu trigonal pyramids that share corners with ten OCuNi3 trigonal pyramids and edges with three equivalent OTi3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded to three equivalent Ni2+ and one Cu1+ atom to form distorted OCuNi3 trigonal pyramids that share corners with ten OTi3Cu trigonal pyramids and edges with three equivalent OCuNi3 trigonal pyramids. All O–Ni bond lengths are 2.03 Å. The O–Cu bond length is 1.80 Å.

36 MATERIALS SCIENCE↗