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DOE OSTI2020

Materials Data on Na6Co2P(CO4)4 by Materials Project

Na6Co2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–87°. There are a spread of Na–O bond distances ranging from 2.38–2.48 Å. Co+2.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share edges with six equivalent NaO6 octahedra. All Co–O bond lengths are 2.08 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co+2.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3CoPCO7 by Materials Project

Na3CoCPO7 crystallizes in the monoclinic P2_1/m 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 2.30–2.89 Å. In the second 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 2.31–2.88 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.24 Å. C4+ 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. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Co2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Co2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2CoPCO7 by Materials Project

Na2CoCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.69 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co3+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4Co2P(CO4)4 by Materials Project

Na4Co2P(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co+3.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3CoPCO7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na5Co2P(CO4)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaCoPCO7 by Materials Project

NaCoCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.97 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–2.04 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Co4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co4+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3CoPCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3CoPCO7 by Materials Project

36 MATERIALS SCIENCE↗