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DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

Na2NiCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.34–2.85 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 2.33–2.80 Å. In the third 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 2.31–2.91 Å. In the fourth 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 2.31–2.76 Å. In the fifth 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 2.35–2.77 Å. In the sixth 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 2.31–2.91 Å. In the seventh 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 2.31–2.92 Å. In the eighth 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 2.29–2.77 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.10 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.13 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.15 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.15 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

Na2NiCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.35–2.89 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 2.36–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.62 Å. In the fourth 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 2.36–2.83 Å. In the fifth 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 2.31–2.92 Å. In the sixth 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 2.32–2.95 Å. In the seventh Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.32–2.78 Å. In the eighth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.18 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and edges with two NaO7 pentagonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.96–2.13 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NaO7 pentagonal bipyramids and corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.11 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and faces with two NaO7 pentagonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.98–2.13 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and edges with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–47°. All P–O bond lengths are 1.55 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

Na2NiCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.30–2.91 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 2.30–2.99 Å. In the third 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 2.35–2.86 Å. In the fourth 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 2.34–2.85 Å. In the fifth 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 2.27–2.75 Å. In the sixth 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 2.31–2.76 Å. In the seventh 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 2.32–2.96 Å. In the eighth 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 2.34–2.84 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.12 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.15 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.10 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.12 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

Na2NiCPO7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four 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 2.33–2.87 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 2.34–2.89 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the fourth 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 2.41–2.79 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.17 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

Na2NiCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.32–2.95 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 2.31–2.94 Å. In the third 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 2.34–2.87 Å. In the fourth 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 2.34–2.91 Å. In the fifth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the sixth 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 2.31–2.80 Å. In the seventh 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 2.27–3.00 Å. In the eighth 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 2.35–2.80 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.14 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.11 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.96–2.12 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 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 Na2NiPCO7 by Materials Project

Na2NiCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.32–2.89 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 2.31–2.96 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.29–2.80 Å. In the fifth 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 2.36–2.86 Å. In the sixth 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 2.33–2.88 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NaO7 pentagonal bipyramids and corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.09 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.99–2.11 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.16 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.10 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and edges with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–47°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–50°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ni3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

Na2NiCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.34–2.84 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 2.33–2.96 Å. In the third 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 2.28–2.78 Å. In the fourth 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 2.33–2.77 Å. In the fifth 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 2.32–2.85 Å. In the sixth 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 2.31–3.00 Å. In the seventh 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 2.32–2.97 Å. In the eighth 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 2.31–2.78 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.19 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.12 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.10 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.12 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2NiPCO7 by Materials Project

36 MATERIALS SCIENCE↗