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DOE OSTI2020

Materials Data on Na4CO4 by Materials Project

Na4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.51 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.42 Å) and two longer (1.44 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CO3 by Materials Project

Na2CO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form face-sharing NaO6 octahedra. All Na–O bond lengths are 2.37 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 5-coordinate geometry to four Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CO3 by Materials Project

Na2CO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.60–2.71 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are two shorter (2.35 Å) and four longer (2.37 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are four shorter (2.33 Å) and two longer (2.45 Å) Na–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4C2O5 by Materials Project

Na4C2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of edge and face-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and face-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.52 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.31 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCO2 by Materials Project

NaCO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–80°. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CO4 by Materials Project

Na4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.29 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.50 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.37–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two equivalent Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CO4 by Materials Project

Na4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.44 Å. O2- is bonded in a 1-coordinate geometry to six equivalent Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CO4 by Materials Project

Na4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.58 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.44 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CO4 by Materials Project

Na4CO4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.28 Å) and three longer (2.66 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.45 Å. O2- is bonded in a distorted single-bond geometry to six equivalent Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CO4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CO4 by Materials Project

Na4CO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.29 Å) and three longer (2.66 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.45 Å) and three longer (1.46 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CO4 by Materials Project

Na4CO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted corner-sharing ONa7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(CO)2 by Materials Project

Na(CO)2 is Ullmanite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.26 Å. In the second C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.27 Å. There are two 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 to three equivalent Na and one C atom to form a mixture of distorted edge and corner-sharing ONa3C trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(CO)3 by Materials Project

Na(CO)3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.91 Å. There are two inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one C+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CO4 by Materials Project

Na4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.44 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CO5 by Materials Project

Na2CO5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Na2CO5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.69 Å. In the second Na site, Na is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.23 Å) and one longer (2.31 Å) Na–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(CO4)2 by Materials Project

Na3(CO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one O atom to form a mixture of distorted corner and edge-sharing ONa3O trigonal pyramids. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Na, one C, and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCO3 by Materials Project

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.

36 MATERIALS SCIENCE↗