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DOE OSTI2020

Materials Data on Na(NiO2)2 by Materials Project

Na(NiO2)2 crystallizes in the monoclinic P2/c 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 2.35–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.44 Å) Na–O bond lengths. There are three inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.98 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.98 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.87 Å) and four longer (1.88 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three Ni+3.50+ atoms to form distorted ONa2Ni3 trigonal bipyramids that share corners with five ONa2Ni3 trigonal bipyramids, corners with four ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and edges with four ONaNi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Na1+ and three Ni+3.50+ atoms to form distorted ONa2Ni3 trigonal bipyramids that share corners with five ONa2Ni3 trigonal bipyramids, corners with four ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and edges with four ONaNi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+ and three Ni+3.50+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 trigonal bipyramids, corners with six ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Na1+ and three Ni+3.50+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 trigonal bipyramids, corners with six ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and an edgeedge with one ONaNi3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(NiO2)2 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 Na3(NiO2)2 by Materials Project

Na3(NiO2)2 crystallizes in the orthorhombic Cmcm 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 equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.57 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.27 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.86 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.84 Å. O2- is bonded to four Na1+ and two Ni+2.50+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–75°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2(NiO2)2 by Materials Project

KNa2(NiO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are two shorter (2.39 Å) and three longer (2.41 Å) Na–O bond lengths. 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 2.37–2.52 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.00 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two Ni+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two Ni+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Na1+, and two Ni+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Na1+, and two Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(NiO2)2 by Materials Project

Na3(NiO2)2 crystallizes in the orthorhombic Pnma 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, corners with six equivalent NiO4 tetrahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent NiO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Na–O bond distances ranging from 2.42–2.85 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 2.28–2.43 Å. Ni+2.50+ is bonded to four O2- atoms to form distorted NiO4 tetrahedra that share corners with six equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with two equivalent NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–86°. There are a spread of Ni–O bond distances ranging from 1.89–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Ni+2.50+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 52–84°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two equivalent Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(NiO2)8 by Materials Project

Na5(NiO2)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.25–2.56 Å. In the second 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 2.36–2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.35–2.38 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Na–O bond distances ranging from 2.32–2.38 Å. There are four inequivalent Ni+3.38+ sites. In the first Ni+3.38+ site, Ni+3.38+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NaO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ni–O bond distances ranging from 1.88–2.12 Å. In the second Ni+3.38+ site, Ni+3.38+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with two NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ni–O bond distances ranging from 1.87–1.92 Å. In the third Ni+3.38+ site, Ni+3.38+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NaO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.88–2.04 Å. In the fourth Ni+3.38+ site, Ni+3.38+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with two NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ni–O bond distances ranging from 1.88–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ni+3.38+ atoms to form distorted ONa3Ni3 octahedra that share corners with two equivalent ONa3Ni3 octahedra, corners with four ONa2Ni3 square pyramids, edges with nine ONa2Ni3 square pyramids, and edges with three ONaNi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Na1+ and three Ni+3.38+ atoms to form distorted ONa2Ni3 square pyramids that share a cornercorner with one ONa3Ni3 octahedra, corners with four ONa2Ni3 square pyramids, corners with four ONaNi3 trigonal pyramids, an edgeedge with one ONa3Ni3 octahedra, edges with six ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 12°. In the third O2- site, O2- is bonded to two Na1+ and three Ni+3.38+ atoms to form ONa2Ni3 square pyramids that share corners with two equivalent ONa3Ni3 octahedra, corners with five ONa2Ni3 square pyramids, corners with two ONaNi3 trigonal pyramids, an edgeedge with one ONa3Ni3 octahedra, edges with four ONa2Ni3 square pyramids, and edges with three ONaNi3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to two Na1+ and three Ni+3.38+ atoms to form ONa2Ni3 square pyramids that share corners with six ONa2Ni3 square pyramids, corners with three equivalent ONaNi3 trigonal pyramids, edges with three equivalent ONa3Ni3 octahedra, edges with four ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Na1+ and three Ni+3.38+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with seven ONa2Ni3 square pyramids, corners with three ONaNi3 trigonal pyramids, an edgeedge with one ONa3Ni3 octahedra, and edges with four ONa2Ni3 square pyramids. In the sixth O2- site, O2- is bonded to two Na1+ and three Ni+3.38+ atoms to form distorted ONa2Ni3 square pyramids that share corners with five ONa2Ni3 square pyramids, corners with four ONaNi3 trigonal pyramids, edges with two equivalent ONa3Ni3 octahedra, and edges with six ONa2Ni3 square pyramids. In the seventh O2- site, O2- is bonded to one Na1+ and three Ni+3.38+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with eight ONa2Ni3 square pyramids, corners with two equivalent ONaNi3 trigonal pyramids, edges with two equivalent ONa3Ni3 octahedra, edges with two equivalent ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Na1+ and three Ni+3.38+ atoms to form distorted ONa2Ni3 square pyramids that share a cornercorner with one ONa3Ni3 octahedra, corners with six ONa2Ni3 square pyramids, corners with two ONaNi3 trigonal pyramids, edges with two equivalent ONa3Ni3 octahedra, edges with five ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗