Materials Data on Ni12C8O31 by Materials Project

Abstract

(Ni6C4O15)4O2 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one water molecule and one Ni6C4O15 framework. In the Ni6C4O15 framework, there are five inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the third Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fourth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fifth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ni+2.50+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four Ni+2.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni+2.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.50+ and one C4+ atom.