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DOE OSTI2020

Materials Data on Na2LiFePCO7 by Materials Project

Na2LiFeCPO7 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 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.70 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.37–2.71 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 2.29–2.93 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 2.29–2.98 Å. In the sixth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.71 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 2.30–2.88 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.08–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.52 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.13–2.29 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 is two shorter (1.30 Å) and one 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 are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 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 two FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–63°. There is three shorter (1.55 Å) and one longer (1.57 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 FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–55°. 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 three FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–53°. 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 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, one Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing ONaLiFeP tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to one Na1+, one Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing ONaLiFeP tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Na1+, one Li1+, one Fe2+, and one C4+ atom to form distorted corner-sharing ONa2LiFeC trigonal bipyramids. In the twenty-fourth O2- site, O2- is bonded to three Na1+, one Fe2+, and one C4+ atom to form distorted corner-sharing ONa3FeC trigonal bipyramids. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Li1+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded to two Na1+, one Li1+, and one C4+ atom to form distorted corner-sharing ONa2LiC tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiMnPCO7 by Materials Project

Na2LiMnCPO7 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 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.70 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.38–2.84 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 2.30–2.73 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 2.29–2.91 Å. In the sixth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.80 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 2.33–2.89 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.20 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.33 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted 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 2.13–2.32 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. 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. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 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 two MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. 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 two equivalent MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.55–1.57 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 Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to one Na1+, one Li1+, one Mn2+, and one P5+ atom to form distorted edge-sharing ONaLiMnP tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Na1+, two Li1+, and one C4+ atom to form distorted edge-sharing ONaLi2C tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al2GaSi3BrO12 by Materials Project

Na4GaAl2Si3O12Br crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Br1- atom to form distorted NaBrO3 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, corners with three NaBrO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. The Na–Br bond length is 2.89 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Br1- atom to form distorted NaBrO3 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with two AlO4 tetrahedra, corners with three NaBrO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. The Na–Br bond length is 2.90 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Br1- atom to form distorted NaBrO3 tetrahedra that share corners with three NaBrO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.38 Å) Na–O bond lengths. The Na–Br bond length is 2.90 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Br1- atom to form distorted NaBrO3 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with two AlO4 tetrahedra, corners with three NaBrO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.39 Å. The Na–Br bond length is 2.90 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four NaBrO3 tetrahedra and corners with four SiO4 tetrahedra. All Ga–O bond lengths are 1.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaBrO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaBrO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with four NaBrO3 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with four NaBrO3 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with four NaBrO3 tetrahedra. All Si–O bond lengths are 1.64 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. Br1- is bonded in a tetrahedral geometry to four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ru by Materials Project

Na3Ru is Uranium Silicide-like 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 to four equivalent Ru atoms to form a mixture of distorted edge and corner-sharing NaRu4 cuboctahedra. All Na–Ru bond lengths are 3.20 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four equivalent Ru atoms. All Na–Ru bond lengths are 3.17 Å. Ru is bonded to twelve Na atoms to form a mixture of edge, corner, and face-sharing RuNa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 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 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.79 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.24–2.66 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.23–2.68 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 2.24–2.82 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 2.24–2.82 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.89 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 2.39–2.71 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and faces with two NaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and edges with two NaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.14 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 1.27–1.32 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 1.27–1.32 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 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 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 FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–44°. There is one shorter (1.54 Å) and three longer (1.56 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 FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–43°. There is two shorter (1.55 Å) and two 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. 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 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGa2P2O9 by Materials Project

NaGa2P2O9 crystallizes in the monoclinic P2_1/c 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 2.37–2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.09 Å. In the second Ga site, Ga is bonded to five O atoms to form GaO5 trigonal bipyramids that share corners with two equivalent GaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ga–O bond distances ranging from 1.85–2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ga, and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ga, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Ga atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi4(H2N)5 by Materials Project

NaLi4(NH2)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are a spread of Na–N bond distances ranging from 2.51–2.53 Å. All Na–H bond lengths are 2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are three shorter (2.52 Å) and one longer (2.53 Å) Na–N bond lengths. There are three shorter (2.49 Å) and one longer (2.50 Å) Na–H bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are three shorter (2.52 Å) and one longer (2.54 Å) Na–N bond lengths. There are two shorter (2.49 Å) and two longer (2.50 Å) Na–H bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are a spread of Na–N bond distances ranging from 2.51–2.53 Å. There are two shorter (2.49 Å) and two longer (2.50 Å) Na–H bond lengths. There are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.25 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two N3- atoms. Both Li–N bond lengths are 2.03 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.39 Å. There are one shorter (2.24 Å) and one longer (2.29 Å) Li–H bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.26 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Li–H bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.26 Å. Both Li–H bond lengths are 2.24 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.26 Å. Both Li–H bond lengths are 2.24 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Li–N bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.07–2.40 Å. There are one shorter (2.24 Å) and one longer (2.28 Å) Li–H bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.09–2.26 Å. Both Li–H bond lengths are 2.24 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.39 Å. There are one shorter (2.24 Å) and one longer (2.29 Å) Li–H bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.10 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.11 Å. In the fourteenth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.05 Å) and three longer (2.06 Å) Li–N bond lengths. In the fifteenth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.05 Å) and three longer (2.06 Å) Li–N bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.36–2.40 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, two Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the seventh N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the eighth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the ninth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, two Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the tenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the eleventh N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the twelfth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the thirteenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourteenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifteenth N3- site, N3- is bonded in a distorted water-like geometry to three Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixteenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, two Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the seventeenth N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the eighteenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the nineteenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the twentieth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are forty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ca7MnSi12(HO9)4 by Materials Project

Na4Ca7MnSi12(HO9)4 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.33–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The Na–H bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.30–3.08 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The Na–H bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.32–3.08 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The Na–H bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.31–3.09 Å. There are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.48 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.44 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–67°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn2+, one Si4+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded to two Ca2+, one Mn2+, and one Si4+ atom to form distorted corner-sharing OCa2MnSi tetrahedra. In the twenty-second O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with two ONaCaMnSi trigonal pyramids and an edgeedge with one OCa3Si tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with two ONaCa2Si trigonal pyramids and an edgeedge with one OCa3Si tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Na1+, one Ca2+, one Mn2+, and one Si4+ atom to form distorted corner-sharing ONaCaMnSi trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn2+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa8(GaP2)3 by Materials Project

RbNa8(GaP2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded to six P3- atoms to form distorted RbP6 pentagonal pyramids that share corners with two equivalent NaP4 tetrahedra, edges with five NaP4 tetrahedra, and faces with two equivalent RbP6 pentagonal pyramids. There are a spread of Rb–P bond distances ranging from 3.52–3.66 Å. There are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.90–3.28 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with two equivalent RbP6 pentagonal pyramids, corners with three NaP4 tetrahedra, edges with three equivalent RbP6 pentagonal pyramids, and edges with two equivalent NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.96–3.08 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with three NaP4 tetrahedra and edges with two equivalent RbP6 pentagonal pyramids. There are three shorter (2.93 Å) and one longer (3.04 Å) Na–P bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.96–3.24 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Na–P bond distances ranging from 3.30–3.43 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.92–3.31 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.91–3.36 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.95–3.31 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.26–2.33 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.28–2.32 Å. In the third Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.28 Å) and two longer (2.35 Å) Ga–P bond lengths. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Rb1+, six Na1+, and one Ga3+ atom. In the second P3- site, P3- is bonded in a 3-coordinate geometry to two equivalent Rb1+, five Na1+, and two Ga3+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ga3+ atom. In the fourth P3- site, P3- is bonded in a 3-coordinate geometry to two equivalent Rb1+, six Na1+, and one Ga3+ atom. In the fifth P3- site, P3- is bonded in a 3-coordinate geometry to seven Na1+ and two Ga3+ atoms. In the sixth P3- site, P3- is bonded in a 3-coordinate geometry to seven Na1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn4H6SClO16 by Materials Project

NaZn4H6SO14ClO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaZn4H6SO14Cl framework. In the NaZn4H6SO14Cl framework, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.84 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.16 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.38 Å. In the third Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.43 Å. In the fourth Zn site, Zn is bonded to three O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are two shorter (2.01 Å) and one longer (2.02 Å) Zn–O bond lengths. The Zn–Cl bond length is 2.23 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the third O site, O is bonded to three Zn and one H atom to form distorted edge-sharing OZn3H tetrahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Zn and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. Cl is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sn by Materials Project

Na2Sn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to four equivalent Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.21–3.67 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.36–3.41 Å. Sn is bonded in a 9-coordinate geometry to eight Na and one Sn atom. The Sn–Sn bond length is 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2SiO4F by Materials Project

Ca2NaSiO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.72 Å. There are one shorter (2.32 Å) and one longer (2.36 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.91 Å. There are one shorter (2.28 Å) and one longer (2.71 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. The Na–F bond length is 2.34 Å. In the fourth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.24–2.29 Å. The Na–F bond length is 2.20 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.24–2.59 Å. The Ca–F bond length is 2.43 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.25–2.73 Å. The Ca–F bond length is 2.32 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.67 Å. There are one shorter (2.24 Å) and one longer (2.44 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.22–2.54 Å. The Ca–F bond length is 2.39 Å. In the sixth Ca2+ site, Ca2+ is bonded to five O2- and one F1- atom to form CaO5F octahedra that share corners with four SiO3F tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.59 Å. The Ca–F bond length is 2.64 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.30–2.35 Å. The Ca–F bond length is 2.25 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.22–2.43 Å. The Ca–F bond length is 2.68 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.62 Å) and one longer (1.64 Å) Si–O bond length. The Si–F bond length is 1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Si–O bond distances ranging from 1.62–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Ca2+ atoms to form OCa4 tetrahedra that share a cornercorner with one ONaCa4 trigonal bipyramid and a cornercorner with one ONaCa2Si trigonal pyramid. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ca2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded to one Na1+ and four Ca2+ atoms to form distorted ONaCa4 trigonal bipyramids that share a cornercorner with one OCa4 tetrahedra, a cornercorner with one ONaCa2Si trigonal pyramid, and corners with two equivalent FNa2Ca2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form distorted ONaCa2Si trigonal pyramids that share a cornercorner with one OCa4 tetrahedra and a cornercorner with one ONaCa4 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Ca2+ atoms to form distorted FNa2Ca2 trigonal pyramids that share corners with two equivalent ONaCa4 trigonal bipyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ca2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11TiNb2Si4P2(O12F)2 by Materials Project

Na11TiNb2Si4P2(O12F)2 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.96 Å. In the second Na1+ site, Na1+ is bonded to seven O2- and one F1- atom to form distorted NaO7F hexagonal bipyramids that share corners with two equivalent NaO7F hexagonal bipyramids, a cornercorner with one TiO4F2 octahedra, corners with two equivalent NaO4F2 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. The Na–F bond length is 2.37 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO7F hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent TiO4F2 octahedra, and edges with four equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with two equivalent NaO7F hexagonal bipyramids, corners with two equivalent NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO4F2 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. There are one shorter (2.32 Å) and one longer (2.45 Å) Na–F bond lengths. Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent NaO7F hexagonal bipyramids, corners with four SiO4 tetrahedra, and edges with six NaO4F2 octahedra. There are two shorter (2.00 Å) and two longer (2.06 Å) Ti–O bond lengths. Both Ti–F bond lengths are 2.00 Å. Nb+4.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NaO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO4F2 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO4F2 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–69°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO7F hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with three equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb+4.50+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb+4.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Nb+4.50+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb+4.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nb+4.50+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3YC2(O3F)2 by Materials Project

Na3Y(CO3)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.44 Å) and two longer (2.49 Å) Na–O bond lengths. Both Na–F bond lengths are 2.31 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. There are one shorter (2.37 Å) and one longer (2.44 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.40 Å) and two longer (2.82 Å) Na–O bond lengths. Both Na–F bond lengths are 2.49 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. There are one shorter (2.27 Å) and one longer (2.36 Å) Na–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.62 Å. There are one shorter (2.18 Å) and one longer (2.20 Å) Y–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 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 1.27–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Y3+ atom to form distorted corner-sharing FNa3Y tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Y3+ atom to form distorted corner-sharing FNa3Y tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Many-Body Expansion for Metals: II. Nonadditive Terms in Clusters Composed of Metals with n s 1 , n s 2 , and n s 2 p 1 Configurations

The many-body expansion (MBE) was applied to homometallic and heterometallic trimers of metals with ns 1 , ns 2 , and ns 2 p 1 configurations to investigate its convergence, the magnitude and nature (stabilizing/destabilizing) of the individual terms and seek an understanding of their variation across the different families of clusters. In particular, we examined the series of alkali metals (Li 3 , Na 3 , K 3 , Li 2 Na, LiNa 2 ), alkali metal borides (Li 2 B and LiB 2 ), and alkaline earth metals (Be 3 , Be 2 Mg, BeMg 3 , and Mg 3 ) trimers, as well as sodium clusters Na n , n = 2–5. Here, we found that there is no uniform contribution (stabilizing or destabilizing) across the series in the different families of trimers. For instance, the 2-B term stabilizes the ground states of the Na 3 (doublet), Na 4 (singlet), and Na 5 (doublet) clusters, and the 3-B term destabilizes them; however, the opposite holds for the quartet state of the Li 3 , Li 2 Na, LiNa 2 , and Na 3 clusters (destabilizing 2-B, stabilizing 3-B). Substituting Li with B in the quartet state of Li 3 results in a significant reduction of the 3-B term amounting to 16% (Li 2 B) and 5% (LiB 3 ) of the binding energy. On the contrary, the ground states of the alkaline earth metal clusters (Be 3 , Be 2 Mg, BeMg 3 , and Mg 3 ) are stabilized by the 3-B term, while the 2-B term destabilizes them. Overall, we find that the 3-B terms significantly stabilize the high-spin multiplicity states of the ns 1 configurations and the low-spin states of the ns 2 configurations. Finally, as the size of the metal increases, the contribution of the 3-B term to the binding energy decreases due to the longer metal–metal bond distances.

Alkali metals↗
DOE OSTI2023

High-Quality Surface Plasmon Polaritons in Large-Area Sodium Nanostructures

Sodium (Na) is predicted to be an ideal plasmonic material with ultralow optical loss across visible to near-infrared (NIR). However, there has been limited research on Na plasmonics. We develop a scalable fabrication method for Na nanostructures by combining phase-shift photolithography and a thermo-assisted spin-coating process. Using this method, we fabricated Na nanopit arrays with varying periodicities (300-600 nm) and with tunable surface plasmon polariton (SPP) modes spanning visible to NIR. We achieved SPP resonances as narrow as 9.3 nm. In addition, Na nanostructures showed line width narrowing from visible toward NIR, showing their prospect operating in the NIR. To address the challenges associated with the high reactivity of Na, we designed a simple encapsulation strategy and stabilized the Na nanostructures in ambient conditions for more than two months. As a low-cost and low-loss plasmonic material, Na offers a competitive option for nanophotonic devices and plasmon-enhanced applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Highly Reversible Sodium Ion Batteries Enabled by Stable Electrolyte-Electrode Interphases

Sodium (Na) ion battery is a very promising technology for the alternative energy storage systems because of the abundance and low cost of Na element in the Earth’s crust. However, the limited cycle life and safety concerns still hinder its large-scale applications. Here, we report a nonflammable localized high concentration electrolyte (sodium bis(fluorosulfonyl)imide - triethyl phosphate/1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (1:1.5:2 in molar ratio)), which enables a very high initial Coulombic efficiency (CE) of 97.8% for Na||Na-CNFM (O3-NaCu1/9Ni2/9Fe1/3Mn1/3O2) cells and stable cycling of Na||hard carbon (HC) cells with a capacity retention of 95.4% after 500 cycles. The HC||Na-CNFM full cells using this electrolyte retain 82.5% capacity after 200 cycles with a CE of ~99.9% compared to 48.4% capacity retention in the carbonate electrolyte (1 M NaPF6/EC+DMC (1:1 in weight)). The extremely high CE and stability of HC||Na-CNFM cells in this electrolyte can be attributed to the stable interphase layers formed on both HC anode and Na-CNFM cathode. These layers minimize undesirable reaction between HC and electrolyte, and block the dissolution of transition metal from cathode. The insight obtained in this work can be used to further improve cycling stability and safety of rechargeable batteries.

Jin, Yan↗
DOE OSTI2021

Expanding the Ambient-Pressure Phase Space of CaFe 2 O 4 -Type Sodium Postspinel Host–Guest Compounds

CaFe 2 O 4 -type sodium postspinels (Na-CFs), with Na + occupying tunnel sites, are of interest as prospective battery electrodes. While many compounds of this structure type require high-pressure synthesis, several compounds are known to form at ambient pressure. Here we report a large expansion of the known Na-CF phase space at ambient pressure, having successfully synthesized NaCrTiO 4 , NaRhTiO 4 , NaCrSnO 4 , NaInSnO 4 , NaMg 0.5 Ti 1.5 O 4 , NaFe 0.5 Ti 1.5 O 4 , NaMg 0.5 Sn 1.5 O 4 , NaMn 0.5 Sn 1.5 O 4 , NaFe 0.5 Sn 1.5 O 4 , NaCo 0.5 Sn 1.5 O 4 , NaNi 0.5 Sn 1.5 O 4 , NaCu 0.5 Sn 1.5 O 4 , NaZn 0.5 Sn 1.5 O 4 , NaCd 0.5 Sn 1.5 O 4 , NaSc 1.5 Sb 0.5 O 4 , Na 1.16 In 1.18 Sb 0.66 O 4 , and several solid solutions. In contrast to earlier reports, even cations that are strongly Jahn–Teller active (e.g., Mn 3+ and Cu 2+ ) can form Na-CFs at ambient pressure when combined with Sn 4+ rather than with the smaller Ti 4+ . Order and disorder are probed at the average and local length-scales with synchrotron powder X-ray diffraction and solid-state NMR spectroscopy. Strong ordering of framework cations between the two framework sites is not observed, except in the case of Na 1.16 In 1.18 Sb 0.66 O 4 . This compound is the first example of an Na-CF that contains Na + in both the tunnel and framework sites, reminiscent of Li-rich spinels. Trends in the thermodynamic stability of the new compounds are explained on the basis of crystal-chemistry and density functional theory (DFT). Further DFT calculations examine the relative stability of the CF versus spinel structures at various degrees of sodium extraction in the context of electrochemical battery reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗