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.