Materials Data on Na4CO4 by Materials Project

Abstract

Na4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.16 Å) and two longer (2.22 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.45 Å) and three longer (2.93 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.37 Å) and three longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom.