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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 2.35–2.89 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 Na4Sn2C4SO16 by Materials Project

Na4Sn2C4SO16 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 to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Na–O bond distances ranging from 2.31–2.62 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–85°. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Na–O bond distances ranging from 2.36–2.62 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 2.24–2.78 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–83°. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–85°. There are a spread of Na–O bond distances ranging from 2.28–2.62 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 2.29–2.69 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.14 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.44–2.52 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.31–2.62 Å. There are eight 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 1.27–1.33 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 1.26–1.33 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 1.28–1.35 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 1.27–1.35 Å. In the fifth 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 1.27–1.35 Å. In the sixth 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 1.28–1.33 Å. In the seventh 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 1.26–1.33 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with four NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Sn3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sn3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sn3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sn3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuO2 by Materials Project

Na2CuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.78 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 2.24–2.43 Å. In the third 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 2.31–2.88 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two CuO4 trigonal pyramids and an edgeedge with one CuO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.21–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two CuO4 trigonal pyramids and an edgeedge with one CuO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.24–2.37 Å. In the sixth 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 2.35–2.82 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.58 Å. In the eighth 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 2.26–2.72 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two NaO4 trigonal pyramids, an edgeedge with one NaO4 trigonal pyramid, and an edgeedge with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.05 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two NaO4 trigonal pyramids, an edgeedge with one NaO4 trigonal pyramid, and an edgeedge with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.02 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu2+ atom to form distorted ONa5Cu octahedra that share corners with four ONa5Cu octahedra and an edgeedge with one ONa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. In the second O2- site, O2- is bonded to four Na1+ and two Cu2+ atoms to form a mixture of distorted corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 33–70°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded to five Na1+ and one Cu2+ atom to form distorted corner-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 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 2.30–2.88 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 2.31–2.87 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 2.25–2.94 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 2.26–2.95 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 2.28–2.88 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 2.27–2.91 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 2.27–2.83 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 2.38–2.62 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.33 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.20 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 1.26–1.33 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 1.25–1.33 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 1.25–1.33 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 1.26–1.32 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. 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. 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 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, 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 distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, 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 Na2MnPCO7 by Materials Project

Na2MnCPO7 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 2.28–2.91 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 2.28–2.91 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 2.27–2.88 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 2.27–2.87 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 2.26–2.86 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 2.25–2.96 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 MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.28–2.65 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 2.40–2.64 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.14 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.00–2.23 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 1.26–1.34 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 1.24–1.33 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 1.25–1.33 Å. In the fourth 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. 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. 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 MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–50°. There is three shorter (1.55 Å) and one longer (1.58 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 MnO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–50°. 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 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, 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 T-shaped geometry to two Na1+ 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 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 2.34–2.83 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 2.32–2.89 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 2.34–2.86 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 2.33–2.92 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 2.33–2.74 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 2.33–2.94 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 2.28–2.79 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 2.36–2.83 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 1.96–2.12 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 1.96–2.14 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 1.96–2.10 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 1.27–1.31 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 1.25–1.32 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 1.25–1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.30 Å) C–O bond length. 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 38–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 1.54–1.57 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 38–50°. 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 41–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two 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 1-coordinate geometry to three Na1+, one Ni3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one 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 two 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 3-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 T-shaped geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFePCO7 by Materials Project

NaFeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.74 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.30 Å) C–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4V2O5 by Materials Project

Na4V2O5 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 to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with two equivalent NaO5 square pyramids, edges with three VO5 square pyramids, and edges with three NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.44 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with four VO5 square pyramids, corners with four NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO5 square pyramids, corners with four VO5 square pyramids, corners with two NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with three VO5 square pyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with two equivalent NaO5 square pyramids, edges with three VO5 square pyramids, and edges with three NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with four VO5 square pyramids, corners with four NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with eight NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with two equivalent VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. In the second V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with two equivalent NaO5 square pyramids, corners with six NaO5 trigonal bipyramids, edges with two equivalent VO5 square pyramids, and edges with six NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.94–2.08 Å. In the third V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one VO5 square pyramid, corners with seven NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with two equivalent VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.95–2.08 Å. In the fourth V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one VO5 square pyramid, corners with seven NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with two equivalent VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the second O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. In the third O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. In the fifth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the sixth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the seventh O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. In the eighth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the ninth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the tenth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–28°.

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 Na4Bi2C4SO16 by Materials Project

Na4C4Bi2SO16 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 to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–83°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with seven NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–83°. There are a spread of Na–O bond distances ranging from 2.36–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–85°. There are a spread of Na–O bond distances ranging from 2.26–2.64 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–85°. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–81°. There are a spread of Na–O bond distances ranging from 2.31–2.66 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–83°. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–84°. There are a spread of Na–O bond distances ranging from 2.28–2.66 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one 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 is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fifth 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 1.29–1.31 Å. In the sixth 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 1.29–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.46 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.42 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with five NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one C4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one C4+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Co2O7 by Materials Project

Na8Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, corners with four CoO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, and edges with two NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 93°. 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 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with five NaO4 tetrahedra, edges with two NaO4 tetrahedra, edges with four CoO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Na–O bond distances ranging from 2.43–2.63 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three NaO4 tetrahedra, corners with three CoO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–55°. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. In the fifth 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 2.31–2.76 Å. In the sixth 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 2.23–2.51 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with four CoO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–92°. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with five NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with six NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two equivalent NaO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with five NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form distorted ONa5Co octahedra that share a cornercorner with one ONa5Co octahedra, a cornercorner with one ONa6Co pentagonal bipyramid, and edges with four ONa5Co octahedra. The corner-sharing octahedral tilt angles are 63°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co3+ atoms. In the third O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form distorted ONa5Co octahedra that share corners with two ONa5Co octahedra, edges with two ONa5Co octahedra, and edges with two equivalent ONa6Co pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–63°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co3+ atom. In the fifth O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form distorted ONa5Co octahedra that share a cornercorner with one ONa5Co octahedra, a cornercorner with one ONa6Co pentagonal bipyramid, edges with two equivalent ONa5Co octahedra, and edges with two equivalent ONa6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the seventh O2- site, O2- is bonded to six Na1+ and one Co3+ atom to form distorted ONa6Co pentagonal bipyramids that share corners with two ONa5Co octahedra, edges with four ONa5Co octahedra, and an edgeedge with one ONa6Co pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–32°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Cu2O7 by Materials Project

Na8Cu2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight 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 2.26–2.43 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two NaO4 tetrahedra, corners with four CuO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO5 square pyramid, an edgeedge with one CuO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with seven NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaO4 tetrahedra, edges with four CuO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Na–O bond distances ranging from 2.46–2.68 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with three CuO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, and an edgeedge with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one CuO4 tetrahedra, corners with five NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, edges with two equivalent CuO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two CuO4 tetrahedra, corners with three NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of Na–O bond distances ranging from 2.23–2.42 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with three NaO4 tetrahedra, corners with four CuO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–91°. There are a spread of Na–O bond distances ranging from 2.26–2.39 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 square pyramid, corners with two CuO4 tetrahedra, corners with five NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO5 square pyramid, an edgeedge with one CuO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with four NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, edges with two equivalent NaO5 square pyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.87–2.01 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one CuO4 tetrahedra, corners with five NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 65°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Gd2O7 by Materials Project

Na8Gd2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four GdO4 tetrahedra, corners with three NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 88°. There are a spread of Na–O bond distances ranging from 2.26–2.64 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two NaO4 tetrahedra, corners with four GdO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, an edgeedge with one GdO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO4 tetrahedra, edges with four GdO4 tetrahedra, edges with three NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Na–O bond distances ranging from 2.46–2.88 Å. In the fourth 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 2.31–2.81 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one GdO4 tetrahedra, corners with three NaO4 tetrahedra, corners with four NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO6 octahedra, edges with two NaO4 tetrahedra, edges with two equivalent GdO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–3.05 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four GdO4 tetrahedra, corners with two NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO4 tetrahedra, edges with two NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–91°. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two GdO4 tetrahedra, corners with three NaO4 tetrahedra, corners with three NaO5 trigonal bipyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, an edgeedge with one GdO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share a cornercorner with one GdO4 tetrahedra, corners with four NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, and edges with three NaO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.12–2.21 Å. In the second Gd3+ site, Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share a cornercorner with one GdO4 tetrahedra, corners with four NaO4 tetrahedra, corners with three NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Gd–O bond distances ranging from 2.15–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of edge and corner-sharing ONa5Gd octahedra. The corner-sharing octahedral tilt angles are 63°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Gd3+ atoms. In the third O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 9–63°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Gd3+ atom. In the fifth O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ONa5Gd octahedra. The corner-sharing octahedral tilt angles are 9°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3HfF8 by Materials Project

Na3HfF8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Hf–F bond lengths are 2.12 Å. F is bonded to three Na and one Hf atom to form a mixture of corner and edge-sharing FNa3Hf tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MgSn by Materials Project

Na2MgSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a 11-coordinate geometry to four equivalent Na, three equivalent Mg, and four equivalent Sn atoms. There are three shorter (3.34 Å) and one longer (3.43 Å) Na–Na bond lengths. All Na–Mg bond lengths are 3.40 Å. There are one shorter (3.32 Å) and three longer (3.40 Å) Na–Sn bond lengths. Mg is bonded in a distorted trigonal planar geometry to six equivalent Na and three equivalent Sn atoms. All Mg–Sn bond lengths are 2.93 Å. Sn is bonded in a 11-coordinate geometry to eight equivalent Na and three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BaNa2Ti4(SiO4)8 by Materials Project

K2Na2BaTi4(SiO4)8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–2.99 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.86–3.04 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Na–O bond distances ranging from 2.33–2.90 Å. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.13 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–75°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–64°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba, one Ti, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Ti, and one Si atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ti atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Ti atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ba, one Ti, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two equivalent Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two equivalent Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, and two equivalent Si atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ti, and one Si atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Na and one Ba atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaCa3Mg10(SiO3)16 by Materials Project

KNaCa3Mg10(SiO3)16 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.64–3.28 Å. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.85 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.84 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the fifth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.14 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.15 Å. In the ninth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.35 Å. In the tenth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the ninth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the tenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the eleventh O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the twelfth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the thirteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fourteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fifteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the sixteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the thirty-second O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one K, one Na, and two Si atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the thirty-sixth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In

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