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DOE OSTI2020

Materials Data on Na4Al3Ge3O13 by Materials Project

Na4Al3Ge3O13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Na–O bond lengths are 2.27 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent GeO4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.48 Å) Na–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the third O site, O is bonded in a trigonal planar geometry to three equivalent Na atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Ge atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UI4O15 by Materials Project

Na2UO15I4 crystallizes in the monoclinic C2 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 2.64–2.72 Å. In the second Na site, Na is bonded in an octahedral geometry to six O atoms. There are two shorter (2.30 Å) and four longer (2.39 Å) Na–O bond lengths. U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.86–2.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one U, one O, and one I atom. The O–O bond length is 1.87 Å. The O–I bond length is 1.96 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two I atoms. There are one shorter (1.81 Å) and one longer (2.64 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two I atoms. There are one shorter (1.84 Å) and one longer (2.52 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted single-bond geometry to one U and two equivalent O atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one U atom. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6Nb by Materials Project

NaMg6Nb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent Nb atoms to form NaMg10Nb2 cuboctahedra that share corners with four equivalent MgNa2Mg10 cuboctahedra, corners with six equivalent NaMg10Nb2 cuboctahedra, edges with four equivalent NbNa2Mg10 cuboctahedra, edges with ten MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, and faces with twelve MgNa2Mg10 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.06–3.27 Å. Both Na–Nb bond lengths are 3.23 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.40 Å. Both Mg–Nb bond lengths are 3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.40 Å. Both Mg–Nb bond lengths are 3.04 Å. In the third Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form MgNa2Mg10 cuboctahedra that share corners with four equivalent NaMg10Nb2 cuboctahedra, corners with six equivalent MgNa2Mg10 cuboctahedra, edges with two equivalent NaMg10Nb2 cuboctahedra, edges with twelve MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with six equivalent NbNa2Mg10 cuboctahedra, and faces with eight MgNa2Mg10 cuboctahedra. There are four shorter (3.15 Å) and three longer (3.16 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with four equivalent NbNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Nb2 cuboctahedra, edges with two equivalent NbNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Nb2 cuboctahedra, edges with eight MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, and faces with eight MgNa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. There are one shorter (3.04 Å) and one longer (3.29 Å) Mg–Nb bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with four equivalent NbNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Nb2 cuboctahedra, edges with two equivalent NbNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Nb2 cuboctahedra, edges with eight MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, and faces with eight MgNa2Mg10 cuboctahedra. Both Mg–Na bond lengths are 3.15 Å. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. There are one shorter (3.04 Å) and one longer (3.29 Å) Mg–Nb bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent NbNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Nb2 cuboctahedra, edges with two equivalent NbNa2Mg10 cuboctahedra, edges with eight MgNa2Mg10 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, faces with six equivalent NaMg10Nb2 cuboctahedra, and faces with eight MgNa2Mg10 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.20 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.20 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Nb atoms. Both Mg–Mg bond lengths are 3.18 Å. Both Mg–Nb bond lengths are 3.04 Å. In the eighth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with four equivalent NbNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Nb2 cuboctahedra, edges with two equivalent NbNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Nb2 cuboctahedra, edges with eight MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, and faces with eight MgNa2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. There are one shorter (3.04 Å) and one longer (3.29 Å) Mg–Nb bond lengths. Nb is bonded to two equivalent Na and ten Mg atoms to form NbNa2Mg10 cuboctahedra that share corners with six equivalent NbNa2Mg10 cuboctahedra, corners with twelve MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg10Nb2 cuboctahedra, edges with six MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg10Nb2 cuboctahedra, faces with two equivalent NbNa2Mg10 cuboctahedra, and faces with twelve MgNa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ta by Materials Project

Na3Ta 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 Ta atoms to form distorted NaNa8Ta4 cuboctahedra that share corners with twelve equivalent NaNa8Ta4 cuboctahedra, edges with eight equivalent NaNa8Ta4 cuboctahedra, edges with eight equivalent TaNa12 cuboctahedra, faces with four equivalent TaNa12 cuboctahedra, and faces with ten equivalent NaNa8Ta4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.48 Å) Na–Na bond lengths. All Na–Ta bond lengths are 3.48 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Ta atoms. All Na–Ta bond lengths are 3.34 Å. Ta is bonded to twelve Na atoms to form TaNa12 cuboctahedra that share corners with four equivalent TaNa12 cuboctahedra, edges with eight equivalent TaNa12 cuboctahedra, edges with sixteen equivalent NaNa8Ta4 cuboctahedra, faces with four equivalent TaNa12 cuboctahedra, and faces with eight equivalent NaNa8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaWO4 by Materials Project

NaWO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted WO6 octahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.31 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one W atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the third O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Na and one W atom. In the fifth O site, O is bonded in a distorted linear geometry to two W atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one W atom. In the eighth O site, O is bonded in an L-shaped geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn by Materials Project

Na3Mn 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 Mn atoms to form distorted NaNa8Mn4 cuboctahedra that share corners with twelve equivalent NaNa8Mn4 cuboctahedra, edges with eight equivalent NaNa8Mn4 cuboctahedra, edges with eight equivalent MnNa12 cuboctahedra, faces with four equivalent MnNa12 cuboctahedra, and faces with ten equivalent NaNa8Mn4 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.50 Å) Na–Na bond lengths. All Na–Mn bond lengths are 3.50 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Mn atoms. All Na–Mn bond lengths are 3.37 Å. Mn is bonded to twelve Na atoms to form MnNa12 cuboctahedra that share corners with four equivalent MnNa12 cuboctahedra, edges with eight equivalent MnNa12 cuboctahedra, edges with sixteen equivalent NaNa8Mn4 cuboctahedra, faces with four equivalent MnNa12 cuboctahedra, and faces with eight equivalent NaNa8Mn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2Tb(SiO3)8 by Materials Project

KNa2Tb(SiO3)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with eight SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.01–3.16 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SiO4 tetrahedra and edges with two TbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the second 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 2.44–2.88 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six O atoms to form TbO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.25 Å) and four longer (2.29 Å) Tb–O bond lengths. In the second Tb site, Tb is bonded to six O atoms to form TbO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are four shorter (2.30 Å) and two longer (2.32 Å) Tb–O bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NaO6 octahedra, a cornercorner with one TbO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–67°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NaO6 octahedra, a cornercorner with one TbO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–70°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Tb and one Si atom. In the fourth O site, O is bonded in a linear geometry to two Si atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Tb, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Tb, and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Tb, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.31 Å. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cu by Materials Project

Na3Cu is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Cu atoms. All Na–Na bond lengths are 3.24 Å. All Na–Cu bond lengths are 3.24 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Cu atoms to form NaNa8Cu4 cuboctahedra that share corners with four equivalent NaNa8Cu4 cuboctahedra, corners with eight equivalent CuNa12 cuboctahedra, edges with eight equivalent NaNa8Cu4 cuboctahedra, faces with four equivalent NaNa8Cu4 cuboctahedra, and faces with six equivalent CuNa12 cuboctahedra. All Na–Cu bond lengths are 3.44 Å. Cu is bonded to twelve Na atoms to form CuNa12 cuboctahedra that share corners with four equivalent CuNa12 cuboctahedra, corners with eight equivalent NaNa8Cu4 cuboctahedra, edges with eight equivalent CuNa12 cuboctahedra, faces with four equivalent CuNa12 cuboctahedra, and faces with six equivalent NaNa8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
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↗