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DOE OSTI2020

Materials Data on Na2Si2O5 by Materials Project

Na2Si2O5 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 to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Na–O bond distances ranging from 2.41–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four equivalent NaO5 square pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.60 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with four SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–71°. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. There are four 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 NaO6 octahedra, corners with three SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with three SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There is one shorter (1.60 Å) and three longer (1.66 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 NaO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with three SiO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with three SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. 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 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ge2O5 by Materials Project

Na2Ge2O5 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 to five O2- atoms to form distorted NaO5 square pyramids that share corners with four equivalent NaO5 square pyramids, corners with four GeO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.70 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 2.37–2.89 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with four GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one GeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–68°. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent GeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with three GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with three GeO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with three GeO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ONa4Ge trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ONa4Ge trigonal bipyramids. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Fe4O9 by Materials Project

Na10Fe4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve 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 2.34–2.65 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.40 Å. In the third 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 2.35–2.83 Å. In the fourth 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 2.39–2.76 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.35 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 2.54–2.99 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the ninth 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 2.26–2.74 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the eleventh 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 2.30–2.51 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two NaO4 tetrahedra, and edges with two FeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the sixth Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted ONa6Fe pentagonal bipyramids that share corners with two ONa6Fe pentagonal bipyramids and a cornercorner with one ONa3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the eighth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted corner-sharing ONa6Fe pentagonal bipyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Fe2+ atoms to form distorted corner-sharing ONa3Fe2 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Si8O19 by Materials Project

Na6Si8O19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.32–2.71 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 2.37–3.05 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, corners with four SiO4 tetrahedra, edges with four NaO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Na–O bond distances ranging from 2.39–2.77 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with four SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two equivalent NaO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the sixth 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 four SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO6 octahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaO6 octahedra, corners with three SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three NaO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and corners with two NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5P3(H3O4)4 by Materials Project

Na5P3(H3O4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na5P3(H3O4)4 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four PO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.41 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 2.32–2.53 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one PO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There is three shorter (1.53 Å) and one longer (1.69 Å) P–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate 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 distorted water-like geometry to two Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2VO4 by Materials Project

Na2VO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two VO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with three NaO6 octahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Na–O bond distances ranging from 2.36–2.56 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 68–81°. There are a spread of Na–O bond distances ranging from 2.33–2.59 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four NaO6 octahedra, corners with five VO4 tetrahedra, an edgeedge with one NaO5 square pyramid, an edgeedge with one VO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–80°. There are a spread of Na–O bond distances ranging from 2.28–2.55 Å. In the fourth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with five VO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, corners with four equivalent NaO5 square pyramids, a cornercorner with one VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.72 Å) and one longer (1.87 Å) V–O bond length. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. There are eight inequivalent O sites. In the first O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V trigonal pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two V atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one V atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Na and one V atom. In the fifth O site, O is bonded to three Na and one V atom to form distorted corner-sharing ONa3V trigonal pyramids. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Na atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the eighth O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Na6Al6Ge7O30 by Materials Project

Cs2Na6Al6Ge7O30 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (3.19 Å) and three longer (3.64 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (3.19 Å) and three longer (3.65 Å) Cs–O bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with three AlO4 tetrahedra, corners with three GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one GeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent GeO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with three AlO4 tetrahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four GeO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with four GeO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four AlO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with four AlO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. In the third Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with six equivalent NaO5 trigonal bipyramids and edges with three equivalent NaO5 square pyramids. There is three shorter (1.86 Å) and three longer (1.88 Å) Ge–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one Ge atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Ge atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one Al, and one Ge atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one Al, and one Ge atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Al, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5SbO5 by Materials Project

Na5SbO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 two equivalent NaO5 square pyramids, corners with three equivalent NaO5 trigonal bipyramids, edges with three equivalent SbO6 octahedra, edges with three equivalent NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.45 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–O bond distances ranging from 2.30–2.54 Å. In the third Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.24 Å) and two longer (2.37 Å) Na–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NaO5 square pyramids, edges with four equivalent NaO5 square pyramids, and edges with six equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 2.01–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form distorted ONa5Sb octahedra that share corners with four equivalent ONa5Sb octahedra and edges with ten ONa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Sb5+ atoms to form ONa4Sb2 octahedra that share corners with six ONa4Sb2 octahedra and edges with ten ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4PbO4 by Materials Project

Na4PbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent PbO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one PbO4 tetrahedra, corners with five NaO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two equivalent PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.65 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with three NaO4 tetrahedra, corners with three equivalent PbO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent PbO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.36 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with four NaO5 square pyramids, corners with eight NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.07–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Pb4+ atom to form ONa5Pb octahedra that share corners with two equivalent ONa5Pb octahedra, corners with six equivalent ONa3Pb tetrahedra, and edges with six ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 8–12°. In the second O2- site, O2- is bonded to five Na1+ and one Pb4+ atom to form ONa5Pb octahedra that share corners with two equivalent ONa5Pb octahedra, corners with two equivalent ONa3Pb tetrahedra, and edges with nine ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–22°. In the third O2- site, O2- is bonded to five Na1+ and one Pb4+ atom to form ONa5Pb octahedra that share corners with four ONa5Pb octahedra, corners with two equivalent ONa3Pb tetrahedra, and edges with eight ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the fourth O2- site, O2- is bonded to three Na1+ and one Pb4+ atom to form ONa3Pb tetrahedra that share corners with ten ONa5Pb octahedra and an edgeedge with one ONa3Pb tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zn4O9 by Materials Project

Na10Zn4O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with six ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.58–2.90 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, a cornercorner with one NaO4 tetrahedra, corners with two ZnO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, edges with two ZnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.41–2.68 Å. In the third 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 2.28–2.74 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO6 octahedra, corners with two NaO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Na–O bond distances ranging from 2.23–2.64 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 2.48–2.83 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, 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 2.29–2.35 Å. In the seventh 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 2.32–2.41 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.71 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. In the tenth 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 2.35–2.53 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.61 Å. In the twelfth 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 NaO4 tetrahedra, corners with four ZnO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.36 Å) and two longer (2.51 Å) Na–O bond lengths. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two ZnO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with two ZnO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.08 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two ZnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO6 octahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.07 Å. In the fourth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–1.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to six Na1+ and one Zn2+ atom to form distorted ONa6Zn pentagonal bipyramids that share a cornercorner with one ONa6Zn pentagonal bipyramid and an edgeedge with one ONa4Zn2 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Na1+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded to four Na1+ and two Zn2+ atoms to form distorted edge-sharing ONa4Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5WO5 by Materials Project

Na5WO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with eight NaO5 square pyramids, a cornercorner with one WO5 trigonal bipyramid, edges with six NaO5 square pyramids, and edges with two equivalent WO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with six NaO5 square pyramids, corners with three equivalent WO5 trigonal bipyramids, edges with seven NaO5 square pyramids, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight NaO5 square pyramids, a cornercorner with one WO5 trigonal bipyramid, edges with six NaO5 square pyramids, and edges with two equivalent WO5 trigonal bipyramids. There are four shorter (2.32 Å) and one longer (2.54 Å) Na–O bond lengths. W5+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with nine NaO5 square pyramids and edges with eight NaO5 square pyramids. There are a spread of W–O bond distances ranging from 1.91–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one W5+ atom to form a mixture of distorted edge and corner-sharing ONa5W octahedra. The corner-sharing octahedra tilt angles range from 6–22°. In the second O2- site, O2- is bonded to five Na1+ and one W5+ atom to form a mixture of distorted edge and corner-sharing ONa5W octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the third O2- site, O2- is bonded to five Na1+ and one W5+ atom to form a mixture of distorted edge and corner-sharing ONa5W octahedra. The corner-sharing octahedra tilt angles range from 11–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Sn2O7 by Materials Project

Na6Sn2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with nine NaO5 square pyramids, edges with three equivalent SnO5 square pyramids, and edges with four NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.47 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with four equivalent SnO5 square pyramids, corners with six NaO5 square pyramids, edges with two equivalent SnO5 square pyramids, and edges with five NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent SnO5 square pyramids, corners with nine NaO5 square pyramids, edges with two equivalent SnO5 square pyramids, and edges with four NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. Sn4+ is bonded to five O2- atoms to form distorted SnO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with seven NaO5 square pyramids, an edgeedge with one SnO5 square pyramid, and edges with seven NaO5 square pyramids. There are a spread of Sn–O bond distances ranging from 2.01–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form distorted ONa5Sn octahedra that share corners with four equivalent ONa4Sn square pyramids, edges with eight ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form ONa4Sn2 octahedra that share corners with three equivalent ONa4Sn2 octahedra, corners with three equivalent ONa4Sn square pyramids, edges with seven ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. The corner-sharing octahedra tilt angles range from 1–21°. In the third O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form distorted ONa4Sn square pyramids that share corners with eight ONa5Sn octahedra, corners with two equivalent ONa4Sn square pyramids, and edges with five ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 9–93°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form ONa4Sn2 octahedra that share corners with six equivalent ONa4Sn2 octahedra, corners with two equivalent ONa4Sn square pyramids, edges with six ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. The corner-sharing octahedra tilt angles range from 1–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SnO4 by Materials Project

Na4SnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent SnO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with three NaO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one SnO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.60 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one SnO4 tetrahedra, corners with five NaO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two equivalent SnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent SnO4 tetrahedra, and edges with three NaO5 square pyramids. There are three shorter (2.34 Å) and one longer (2.38 Å) Na–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four NaO5 square pyramids, corners with eight NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Sn–O bond distances ranging from 1.97–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form ONa5Sn octahedra that share corners with two equivalent ONa5Sn octahedra, corners with six equivalent ONa3Sn tetrahedra, and edges with six ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–13°. In the second O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form ONa5Sn octahedra that share corners with four ONa5Sn octahedra, corners with two equivalent ONa3Sn tetrahedra, and edges with eight ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–25°. In the third O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form distorted ONa5Sn octahedra that share corners with two equivalent ONa5Sn octahedra, corners with two equivalent ONa3Sn tetrahedra, and edges with nine ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 12–25°. In the fourth O2- site, O2- is bonded to three Na1+ and one Sn4+ atom to form ONa3Sn tetrahedra that share corners with ten ONa5Sn octahedra and an edgeedge with one ONa3Sn tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Fe2O5 by Materials Project

Na4Fe2O5 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 a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.87 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 2.28–2.79 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent FeO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.44–2.69 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two FeO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.57 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with five NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.85–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and edges with three NaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 42–52°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded to five Na1+ and one Fe3+ atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 42–52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5NbO5 by Materials Project

Na5NbO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with six NaO5 square pyramids, corners with two equivalent NbO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with three NaO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 square pyramids, corners with three equivalent NbO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. In the third 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 NbO5 trigonal bipyramid, corners with four equivalent NaO4 trigonal pyramids, edges with four equivalent NaO5 square pyramids, edges with two equivalent NbO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with seven NaO5 square pyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.92–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form distorted ONa5Nb octahedra that share corners with four equivalent ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with four equivalent ONa5Nb octahedra, and edges with four equivalent ONa4Nb square pyramids. The corner-sharing octahedra tilt angles range from 15–30°. In the second O2- site, O2- is bonded to four Na1+ and one Nb5+ atom to form distorted ONa4Nb square pyramids that share corners with three ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with six ONa5Nb octahedra, and an edgeedge with one ONa4Nb square pyramid. The corner-sharing octahedra tilt angles range from 31–69°. In the third O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form distorted ONa5Nb octahedra that share corners with four ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with four ONa5Nb octahedra, and edges with four equivalent ONa4Nb square pyramids. The corner-sharing octahedra tilt angles range from 9–31°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ge2O5 by Materials Project

Na2Ge2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 GeO4 tetrahedra, corners with four NaO5 trigonal bipyramids, an edgeedge with one GeO4 tetrahedra, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.70 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four GeO4 tetrahedra, corners with four NaO5 trigonal bipyramids, an edgeedge with one GeO4 tetrahedra, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra, corners with four NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra, corners with four NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ONa4Ge trigonal bipyramids. In the third O2- site, O2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ONa4Ge trigonal bipyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Co(BO3)2 by Materials Project

Na3Co(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO5 trigonal bipyramids, corners with three equivalent CoO5 trigonal bipyramids, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.26–2.44 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 NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.24–2.37 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CoO5 trigonal bipyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with three NaO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.88–2.12 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn(BO3)2 by Materials Project

Na3Mn(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two NaO5 trigonal bipyramids, corners with three equivalent MnO5 trigonal bipyramids, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.24–2.54 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 trigonal bipyramid, edges with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.28–2.35 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one MnO5 trigonal bipyramid, edges with two NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent NaO4 trigonal pyramids, and edges with three NaO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one B3+ atom.

36 MATERIALS SCIENCE↗