Materials Data on Na5CuCO5 by Materials Project

Na5CuCO5 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 distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.39 Å. In the second 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 2.44–2.53 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.41 Å) Na–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 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 Cu1+ atom to form corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom.