Materials Data on Na5NiCO5 by Materials Project

Na5NiCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.42 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the third Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. Ni1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.79 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ni1+ atom to form corner-sharing ONa5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom.