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NaCo3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. There are six shorter (2.91 Å) and six longer (3.03 Å) Na–Co bond lengths. Co is bonded in a 10-coordinate geometry to four equivalent Na and six equivalent Co atoms. There are two shorter (2.37 Å) and four longer (2.43 Å) Co–Co bond lengths.
NaCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Na–O bond lengths are 2.44 Å. C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.28 Å. O is bonded in a trigonal planar geometry to two equivalent Na and one C atom.
NaCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.53 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Na and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one C atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one C atom.
LiNaCO3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of two medicinal charcoal molecules; one NaCO3 ribbon oriented in the (0, 0, 1) direction; and one Na2Li3O6 framework. In the NaCO3 ribbon, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a single-bond geometry to two equivalent Na1+ and one C4+ atom. In the Na2Li3O6 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.13 Å) Na–O bond lengths. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+ and two equivalent Li1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom.