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DOE OSTI2020

Materials Data on NaTl by Materials Project

NaTl crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.35–3.75 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.28–3.33 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.32–3.47 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six Na and four equivalent Tl atoms. All Tl–Tl bond lengths are 3.27 Å. In the second Tl site, Tl is bonded in a 6-coordinate geometry to six Na and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5IO6 by Materials Project

Na5IO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent IO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.33 Å) and two longer (2.82 Å) Na–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to five Na and one I atom to form a mixture of distorted edge and corner-sharing ONa5I octahedra. The corner-sharing octahedra tilt angles range from 0–16°. The O–I bond length is 1.94 Å. In the second O site, O is bonded to five Na and one I atom to form a mixture of distorted edge and corner-sharing ONa5I octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The O–I bond length is 1.92 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ThB24 by Materials Project

Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm 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 twenty-four B atoms. There are a spread of Na–B bond distances ranging from 2.93–3.20 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.05 Å) and sixteen longer (3.06 Å) Na–B bond lengths. Th is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Th–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.62 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.77 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.66 Å) and four longer (1.77 Å) B–B bond length. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent Th, and five B atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to four Na and five B atoms. There is one shorter (1.65 Å) and two longer (1.77 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2BrO5 by Materials Project

NaH2O5Br 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 to six O atoms to form NaO6 octahedra that share corners with four equivalent BrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.49 Å. In the second Na site, Na is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.38 Å) Na–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Br atom. The O–Br bond length is 2.06 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one O, and one Br atom. The O–Br bond length is 2.15 Å. Br is bonded to four O atoms to form distorted BrO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Fe3(PO4)4 by Materials Project

Na6Fe3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.81 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 2.33–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.79 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.63 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. In the ninth 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 2.37–2.70 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.72 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.71 Å. In the twelfth 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 2.28–2.63 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.43 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.43 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with five PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 73–77°. There are a spread of Fe–O bond distances ranging from 2.09–2.12 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with five PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 73–76°. There are a spread of Fe–O bond distances ranging from 2.08–2.12 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–62°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–63°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ag by Materials Project

Na3Ag is alpha bismuth trifluoride structured and 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 to four equivalent Na and four equivalent Ag atoms to form a mixture of distorted face, edge, and corner-sharing NaNa4Ag4 tetrahedra. All Na–Na bond lengths are 3.29 Å. All Na–Ag bond lengths are 3.29 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Ag atoms. All Na–Ag bond lengths are 3.80 Å. Ag is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Dy by Materials Project

Na3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Dy atoms to form distorted NaNa8Dy4 cuboctahedra that share corners with four equivalent DyNa12 cuboctahedra, corners with fourteen NaNa8Dy4 cuboctahedra, edges with six equivalent DyNa12 cuboctahedra, edges with twelve NaNa8Dy4 cuboctahedra, faces with four equivalent DyNa12 cuboctahedra, and faces with sixteen NaNa8Dy4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.56–3.72 Å. There are two shorter (3.63 Å) and two longer (3.64 Å) Na–Dy bond lengths. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Dy atoms to form distorted NaNa8Dy4 cuboctahedra that share corners with four equivalent DyNa12 cuboctahedra, corners with fourteen NaNa8Dy4 cuboctahedra, edges with six equivalent DyNa12 cuboctahedra, edges with twelve equivalent NaNa8Dy4 cuboctahedra, faces with four equivalent DyNa12 cuboctahedra, and faces with sixteen NaNa8Dy4 cuboctahedra. There are two shorter (3.63 Å) and two longer (3.64 Å) Na–Dy bond lengths. Dy is bonded to twelve Na atoms to form DyNa12 cuboctahedra that share corners with six equivalent DyNa12 cuboctahedra, corners with twelve equivalent NaNa8Dy4 cuboctahedra, edges with eighteen NaNa8Dy4 cuboctahedra, faces with eight equivalent DyNa12 cuboctahedra, and faces with twelve NaNa8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pd by Materials Project

Na3Pd is alpha bismuth trifluoride structured and 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 to four equivalent Na and four equivalent Pd atoms to form a mixture of distorted face, edge, and corner-sharing NaNa4Pd4 tetrahedra. All Na–Na bond lengths are 3.13 Å. All Na–Pd bond lengths are 3.13 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Pd atoms. All Na–Pd bond lengths are 3.62 Å. Pd is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnPO5 by Materials Project

Na2ZnPO5 crystallizes in the monoclinic P2_1/c 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 2.34–2.78 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.37 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.92–1.98 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Zn, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La by Materials Project

Na3La is alpha bismuth trifluoride structured and 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 body-centered cubic geometry to four equivalent Na and four equivalent La atoms. All Na–Na bond lengths are 3.62 Å. All Na–La bond lengths are 3.62 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent La atoms. All Na–La bond lengths are 4.18 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ni by Materials Project

Na3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Ni atoms to form distorted NaNa4Ni4 cuboctahedra that share corners with eight equivalent NiNa12 cuboctahedra, corners with sixteen NaNa4Ni4 cuboctahedra, edges with four equivalent NiNa12 cuboctahedra, edges with sixteen NaNa4Ni4 cuboctahedra, and faces with six equivalent NaNa4Ni4 cuboctahedra. All Na–Na bond lengths are 3.21 Å. All Na–Ni bond lengths are 3.21 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Ni atoms to form distorted NaNa8Ni4 cuboctahedra that share corners with eight equivalent NiNa12 cuboctahedra, corners with twenty NaNa4Ni4 cuboctahedra, edges with sixteen NaNa4Ni4 cuboctahedra, faces with four equivalent NaNa8Ni4 cuboctahedra, and faces with six equivalent NiNa12 cuboctahedra. All Na–Ni bond lengths are 3.27 Å. Ni is bonded to twelve Na atoms to form NiNa12 cuboctahedra that share corners with four equivalent NiNa12 cuboctahedra, corners with twenty-four NaNa4Ni4 cuboctahedra, edges with eight equivalent NaNa4Ni4 cuboctahedra, edges with eight equivalent NiNa12 cuboctahedra, faces with four equivalent NiNa12 cuboctahedra, and faces with six equivalent NaNa8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSeO3 by Materials Project

NaSeO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaSeO3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.66 Å) and one longer (2.13 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the third O site, O is bonded to three Na and one Se atom to form distorted corner-sharing ONa3Se trigonal pyramids. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cd by Materials Project

Na3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Cd atoms to form distorted NaNa8Cd4 cuboctahedra that share corners with twelve equivalent NaNa8Cd4 cuboctahedra, edges with eight equivalent NaNa8Cd4 cuboctahedra, edges with eight equivalent CdNa12 cuboctahedra, faces with four equivalent CdNa12 cuboctahedra, and faces with ten equivalent NaNa8Cd4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.55 Å) Na–Na bond lengths. All Na–Cd bond lengths are 3.55 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Cd atoms. All Na–Cd bond lengths are 3.43 Å. Cd is bonded to twelve Na atoms to form CdNa12 cuboctahedra that share corners with four equivalent CdNa12 cuboctahedra, edges with eight equivalent CdNa12 cuboctahedra, edges with sixteen equivalent NaNa8Cd4 cuboctahedra, faces with four equivalent CdNa12 cuboctahedra, and faces with eight equivalent NaNa8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nb by Materials Project

Na3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Nb atoms to form distorted NaNa8Nb4 cuboctahedra that share corners with twelve equivalent NaNa8Nb4 cuboctahedra, edges with eight equivalent NaNa8Nb4 cuboctahedra, edges with eight equivalent NbNa12 cuboctahedra, faces with four equivalent NbNa12 cuboctahedra, and faces with ten equivalent NaNa8Nb4 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.52 Å) Na–Na bond lengths. All Na–Nb bond lengths are 3.52 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Nb atoms. All Na–Nb bond lengths are 3.37 Å. Nb is bonded to twelve Na atoms to form NbNa12 cuboctahedra that share corners with four equivalent NbNa12 cuboctahedra, edges with eight equivalent NbNa12 cuboctahedra, edges with sixteen equivalent NaNa8Nb4 cuboctahedra, faces with four equivalent NbNa12 cuboctahedra, and faces with eight equivalent NaNa8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5S3ClO12 by Materials Project

Na5S3O12Cl crystallizes in the hexagonal P6_3/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 nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Na–O bond distances ranging from 2.38–2.66 Å. Both Na–Cl bond lengths are 3.06 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with two equivalent ClNa6 octahedra and edges with two equivalent ONa3S tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. Cl is bonded to six equivalent Na atoms to form ClNa6 octahedra that share corners with six equivalent ONa3S tetrahedra and faces with two equivalent ClNa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Os by Materials Project

Na3Os is alpha bismuth trifluoride structured and 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 to four equivalent Na and four equivalent Os atoms to form a mixture of distorted corner, edge, and face-sharing NaNa4Os4 tetrahedra. All Na–Na bond lengths are 3.12 Å. All Na–Os bond lengths are 3.12 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Os atoms. All Na–Os bond lengths are 3.60 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3YbC2(O3F)2 by Materials Project

Na3Yb(CO3)2F2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.98 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.64 Å. There are one shorter (2.31 Å) and one longer (2.38 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.96 Å. There are one shorter (2.29 Å) and one longer (2.32 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.88 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Na–F bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.63 Å. There are one shorter (2.16 Å) and one longer (2.20 Å) Yb–F bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.65 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Yb–F bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the third F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the fourth F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra.

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 distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.30 Å) and two longer (2.88 Å) Na–O bond lengths. 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 1.32–1.46 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one B atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. In the fifth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. 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↗