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DOE OSTI2020

Materials Data on NaTe3 by Materials Project

NaTe3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are three shorter (3.19 Å) and three longer (3.26 Å) Na–Te bond lengths. In the second Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (3.23 Å) and three longer (3.24 Å) Na–Te bond lengths. In the third Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are three shorter (3.20 Å) and three longer (3.25 Å) Na–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted linear geometry to two Na and one Te atom. The Te–Te bond length is 2.88 Å. In the second Te site, Te is bonded in a distorted see-saw-like geometry to two Na and two Te atoms. The Te–Te bond length is 2.84 Å. In the third Te site, Te is bonded in a distorted linear geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi2Pd3 by Materials Project

NaPd3Si2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are four shorter (3.11 Å) and two longer (3.29 Å) Na–Pd bond lengths. There are a spread of Na–Si bond distances ranging from 3.16–3.36 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to eight Pd and four Si atoms. There are a spread of Na–Pd bond distances ranging from 3.14–3.36 Å. There are two shorter (3.18 Å) and two longer (3.43 Å) Na–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two Na and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.42–2.56 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to three Na and four Si atoms. There are two shorter (2.46 Å) and two longer (2.56 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two Na, six Pd, and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to three Na, six Pd, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H3CO6 by Materials Project

Na2CH3O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one C, and one H atom to form a mixture of distorted edge and corner-sharing ONa2HC tetrahedra. In the second O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the third O site, O is bonded to two equivalent Na, one C, and one H atom to form a mixture of distorted edge and corner-sharing ONa2HC tetrahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the fifth O site, O is bonded to two equivalent Na, one C, and one H atom to form distorted corner-sharing ONa2HC tetrahedra. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2 by Materials Project

KNa2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to four equivalent K and twelve Na atoms. There are three shorter (4.56 Å) and one longer (4.58 Å) K–K bond lengths. There are nine shorter (4.37 Å) and three longer (4.38 Å) K–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to six equivalent K and six equivalent Na atoms to form a mixture of corner, edge, and face-sharing NaK6Na6 cuboctahedra. All Na–Na bond lengths are 3.74 Å. In the second Na site, Na is bonded to six equivalent K and six Na atoms to form a mixture of corner, edge, and face-sharing NaK6Na6 cuboctahedra. There are two shorter (3.71 Å) and two longer (3.73 Å) Na–Na bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na14LiN6 by Materials Project

Na14LiBa14N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are three shorter (3.65 Å) and three longer (4.00 Å) Na–Na bond lengths. All Na–Ba bond lengths are 4.39 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Ba bond lengths are 4.15 Å. Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.51 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nb18Tl7(PO8)9 by Materials Project

Na2Nb18Tl5(PO8)9(Tl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two thallium molecules and one Na2Nb18Tl5(PO8)9 framework. In the Na2Nb18Tl5(PO8)9 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.53 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.52 Å. There are eighteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the fifth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.16 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Nb–O bond distances ranging from 1.86–2.13 Å. In the seventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.16 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.18 Å. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.13 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Nb–O bond distances ranging from 1.87–2.15 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.11 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.13 Å. In the seventeenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the eighteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of Nb–O bond distances ranging from 1.88–2.13 Å. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.81 Å. In the second Tl site, Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.78 Å. In the third Tl site, Tl is bonded in a 1-coordinate geometry to one O atom. The Tl–O bond length is 2.66 Å. In the fourth Tl site, Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.82–2.85 Å. In the fifth Tl site, Tl is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Tl–O bond distances ranging from 2.76–2.93 Å. There are nine inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. 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 four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Nb, one Tl, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eleventh O site, O is bonded in a linear geometry to two Nb atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Nb, one Tl, and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Nb, one Tl, and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Nb and one Tl atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the nineteenth O site, O is bonded in a linear geometry to two Nb atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one P atom. In the twenty-third O site, O is bonded in a linear geometry to two Nb atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Nb and one Tl atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to two Nb atoms. In the thirty-second O site, O is bonded in a linear geometry to two Nb atoms. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one Nb, one Tl, and one P atom. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Nb, one Tl, and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnP2HClO7 by Materials Project

NaZnP2O7HCl crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional and consists of eight hydrochloric acid molecules and one NaZnP2O7 framework. In the NaZnP2O7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.70–2.95 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.92 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 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 a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na22In5O15 by Materials Project

Na22In4O15In crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two indium molecules and one Na22In4O15 framework. In the Na22In4O15 framework, there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.21–2.33 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.22–2.45 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 2.37–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.48 Å) Na–O bond lengths. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.52 Å) Na–O bond lengths. There are three inequivalent In+1.60+ sites. In the first In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.13 Å) and one longer (2.16 Å) In–O bond lengths. In the second In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.11 Å) In–O bond lengths. In the third In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In pentagonal pyramids that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, edges with three ONa6In pentagonal bipyramids, and edges with two ONa5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Na1+ atoms. In the third O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two equivalent ONa6In pentagonal bipyramids, edges with two equivalent ONa5In octahedra, edges with two equivalent ONa6In pentagonal bipyramids, and edges with two equivalent ONa5In pentagonal pyramids. In the fourth O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In octahedra that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, corners with two ONa5In pentagonal pyramids, edges with three ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedral tilt angles are 45°. In the fifth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two ONa6In pentagonal bipyramids, an edgeedge with one ONa5In octahedra, edges with two ONa6In pentagonal bipyramids, and edges with three ONa5In pentagonal pyramids. In the sixth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two ONa5In pentagonal pyramids, an edgeedge with one ONa5In octahedra, edges with four ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. In the seventh O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In pentagonal pyramids that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, an edgeedge with one ONa5In octahedra, edges with three ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedral tilt angles are 50°. In the eighth O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms. In the ninth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two equivalent ONa5In octahedra, edges with four ONa6In pentagonal bipyramids, and edges with two equivalent ONa5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Na–O bond distances ranging from 2.44–2.72 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Na–O bond distances ranging from 2.40–2.72 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Na–O bond distances ranging from 2.46–2.51 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Bi–O bond distances ranging from 2.38–2.41 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–O bond distances ranging from 2.17–2.19 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ni11O24 by Materials Project

Na13Ni11O24 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Na–O bond distances ranging from 2.19–2.31 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.42 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–O bond distances ranging from 2.22–2.41 Å. There are eleven inequivalent Ni+3.18+ sites. In the first Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. In the second Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the third Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.20 Å. In the fourth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.92–2.21 Å. In the fifth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the sixth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.91–2.21 Å. In the seventh Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. In the eighth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. In the ninth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. In the tenth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.20 Å. In the eleventh Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SiBSbO7 by Materials Project

Na3BSiSbO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.56 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.26 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one B atom. In the second O site, O is bonded to three Na, one B, and one Sb atom to form a mixture of distorted edge and face-sharing ONa3BSb trigonal bipyramids. In the third O site, O is bonded to three Na, one B, and one Sb atom to form a mixture of distorted edge and face-sharing ONa3BSb trigonal bipyramids. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Si, and one Sb atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Si, and one Sb atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na, one Si, and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SiBiBO7 by Materials Project

Na3BSiBiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.86 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.60 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. All Si–O bond lengths are 1.65 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.33 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one B atom. In the second O site, O is bonded in a 1-coordinate geometry to three Na, one B, and one Bi atom. In the third O site, O is bonded to three Na, one B, and one Bi atom to form distorted corner-sharing ONa3BiB trigonal bipyramids. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Si, and one Bi atom. In the fifth O site, O is bonded to two equivalent Na, one Si, and one Bi atom to form distorted corner-sharing ONa2SiBi tetrahedra. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Si, and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2OsO7 by Materials Project

Na2OsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.75–1.83 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Os atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na and one Os atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Os atom. In the fifth 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 sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZr(PO4)2 by Materials Project

NaZr(PO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.61–2.95 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.65 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.15 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 three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eighth O site, O is bonded in a linear geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SNO8 by Materials Project

Na3NSO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Na3NSO8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent SO4 tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.73 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the second O site, O is bonded in a 5-coordinate geometry to four Na and one S atom. In the third O site, O is bonded in a tetrahedral geometry to three Na and one S atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one N atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Na and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe12O19 by Materials Project

NaFe12O19 is beta indium sulfide-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.86–3.00 Å. In the second Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.87–3.00 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.08 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.08 Å) Fe–O bond lengths. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.89–2.27 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. In the ninth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the tenth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.08 Å) Fe–O bond lengths. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.05 Å) Fe–O bond lengths. In the fifteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. All Fe–O bond lengths are 1.94 Å. In the sixteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the tenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the eleventh O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B4O17 by Materials Project

Na2B4O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.21–3.01 Å. In the second Na site, Na is bonded in a hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.61–2.90 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.48 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent B atoms. In the eighth O site, O is bonded in a water-like geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO6 by Materials Project

Na2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.03 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. W is bonded in a tetrahedral geometry to four O atoms. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Na and one W atom. In the second O site, O is bonded in a T-shaped geometry to two Na and one W atom. In the third O site, O is bonded to three Na and one W atom to form distorted edge-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗