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Materials Data on Na11Ti8(PO4)12 by Materials Project

Na11Ti8(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.40 Å. In the second 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 2.24–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.80 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.70 Å. In the fifth 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 2.25–2.35 Å. In the sixth 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 2.25–2.40 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.99 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.80 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.81 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 2.25–2.40 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.77 Å. There are eight inequivalent Ti+3.12+ sites. In the first Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.15 Å. In the second Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.09 Å. In the third Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.18 Å. In the fourth Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.10 Å. In the fifth Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. In the sixth Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the seventh Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.20 Å. In the eighth Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.15 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There is one shorter (1.54 Å) and three longer (1.55 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–36°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–37°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ti+3.12+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ti+3.12+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti+3.12+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti+3.12+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted linear geometry to one Ti+3.12+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted linear

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Fe2As(CO4)4 by Materials Project

Na4Fe2As(CO4)4 crystallizes in the orthorhombic Fddd 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 distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–86°. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–86°. There are a spread of Na–O bond distances ranging from 2.39–2.59 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with four NaO6 octahedra. There are four shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. As is bonded to four equivalent O atoms to form AsO4 tetrahedra that share edges with four NaO6 octahedra. All As–O bond lengths are 1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ZrF8 by Materials Project

Na3ZrF8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.42 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. In the third Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Zr–F bond lengths are 2.16 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Zr–F bond lengths are 2.16 Å. F is bonded to three Na and one Zr atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGeAu by Materials Project

NaAuGe 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 6-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are two shorter (3.06 Å) and four longer (3.18 Å) Na–Au bond lengths. There are two shorter (3.28 Å) and four longer (3.38 Å) Na–Ge bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are four shorter (3.23 Å) and two longer (3.44 Å) Na–Au bond lengths. There are four shorter (3.14 Å) and two longer (3.15 Å) Na–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six Na, one Au, and three equivalent Ge atoms. The Au–Au bond length is 2.99 Å. All Au–Ge bond lengths are 2.63 Å. Ge is bonded in a 10-coordinate geometry to six Na, three equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa3 by Materials Project

RbNa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Na atoms to form RbNa12 cuboctahedra that share corners with four equivalent RbNa12 cuboctahedra, corners with eight equivalent NaRb4Na8 cuboctahedra, edges with eight equivalent RbNa12 cuboctahedra, faces with four equivalent RbNa12 cuboctahedra, and faces with six equivalent NaRb4Na8 cuboctahedra. There are eight shorter (4.03 Å) and four longer (4.19 Å) Rb–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Na atoms. All Na–Na bond lengths are 4.03 Å. In the second Na site, Na is bonded to four equivalent Rb and eight equivalent Na atoms to form NaRb4Na8 cuboctahedra that share corners with four equivalent NaRb4Na8 cuboctahedra, corners with eight equivalent RbNa12 cuboctahedra, edges with eight equivalent NaRb4Na8 cuboctahedra, faces with four equivalent NaRb4Na8 cuboctahedra, and faces with six equivalent RbNa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca by Materials Project

Na3Ca 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 Ca atoms. All Na–Na bond lengths are 3.67 Å. All Na–Ca bond lengths are 3.67 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Tl by Materials Project

Na3Tl 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 Tl atoms to form a mixture of distorted corner, edge, and face-sharing NaNa4Tl4 tetrahedra. All Na–Na bond lengths are 3.42 Å. All Na–Tl bond lengths are 3.42 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(CO4)2 by Materials Project

Na3(CO4)2 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 edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.50 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 2.37–2.85 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one O atom to form a mixture of distorted corner and edge-sharing ONa3O trigonal pyramids. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Na, one C, and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3In by Materials Project

Na3In 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 In atoms to form a mixture of distorted face, edge, and corner-sharing NaNa4In4 tetrahedra. All Na–Na bond lengths are 3.38 Å. All Na–In bond lengths are 3.38 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. In is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Sc(C2O7)2 by Materials Project

Na5Sc(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivalent O atoms. All Na–O bond lengths are 2.34 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 2.35–2.58 Å. Sc is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.26 Å) Sc–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded to two equivalent Na, one Sc, and one C atom to form distorted corner-sharing ONa2ScC tetrahedra. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sc, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg2NiH6 by Materials Project

Na2Mg2NiH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to five H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.64 Å. In the second Na site, Na is bonded to six H atoms to form distorted NaH6 pentagonal pyramids that share corners with four equivalent MgH6 octahedra, corners with two equivalent NiH4 tetrahedra, edges with four equivalent MgH6 octahedra, and an edgeedge with one NiH4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–81°. There are a spread of Na–H bond distances ranging from 2.32–2.48 Å. Mg is bonded to six H atoms to form distorted MgH6 octahedra that share corners with four equivalent MgH6 octahedra, corners with two equivalent NaH6 pentagonal pyramids, an edgeedge with one MgH6 octahedra, edges with two equivalent NaH6 pentagonal pyramids, and edges with two equivalent NiH4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Mg–H bond distances ranging from 1.98–2.21 Å. Ni is bonded to four H atoms to form NiH4 tetrahedra that share corners with two equivalent NaH6 pentagonal pyramids, edges with four equivalent MgH6 octahedra, and an edgeedge with one NaH6 pentagonal pyramid. There is two shorter (1.58 Å) and two longer (1.59 Å) Ni–H bond length. There are four inequivalent H sites. In the first H site, H is bonded to two Na, two equivalent Mg, and one Ni atom to form a mixture of distorted edge and corner-sharing HNa2Mg2Ni trigonal bipyramids. In the second H site, H is bonded in a 4-coordinate geometry to two Na and two equivalent Mg atoms. In the third H site, H is bonded in a distorted rectangular see-saw-like geometry to one Na, two equivalent Mg, and one Ni atom. In the fourth H site, H is bonded to two Na, two equivalent Mg, and one Ni atom to form a mixture of distorted edge, face, and corner-sharing HNa2Mg2Ni square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3NpO8 by Materials Project

Na3NpO8 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 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.83 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 2.33–2.88 Å. Np is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Np–O bond distances ranging from 1.90–2.44 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Na, one Np, and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded to three Na and one Np atom to form a mixture of distorted edge and corner-sharing ONa3Np trigonal pyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one Np atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ga by Materials Project

Na3Ga 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 Ga atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Ga4 tetrahedra. All Na–Na bond lengths are 3.31 Å. All Na–Ga bond lengths are 3.31 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na14Tl18Zn by Materials Project

K6Na14ZnTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.08 Å. There are a spread of K–Na bond distances ranging from 3.84–4.11 Å. There are four shorter (3.76 Å) and two longer (3.81 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.34 Å) and three longer (3.36 Å) Na–Tl bond lengths. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent ZnTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.29 Å) and two longer (3.54 Å) Na–Tl bond lengths. Zn is bonded to twelve equivalent Tl atoms to form ZnTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Zn–Tl bond lengths are 3.20 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Zn, and five equivalent Tl atoms. There are one shorter (3.33 Å) and four longer (3.37 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TePH3O11 by Materials Project

Na2PH3TeO11 crystallizes in the hexagonal P6_3 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 three equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (2.45 Å) and three longer (2.49 Å) Na–O bond lengths. 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 2.36–2.54 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.93 Å) and three longer (1.94 Å) Te–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Te atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Na and three equivalent H atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one P, and one H atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pd5F12 by Materials Project

Na3Pd5F12 crystallizes in the monoclinic C2/m 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 eight F atoms. There are a spread of Na–F bond distances ranging from 2.46–2.71 Å. In the second Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two equivalent PdF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–F bond distances ranging from 2.27–2.55 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 2.00–2.04 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent F atoms. All Pd–F bond lengths are 2.04 Å. In the third Pd site, Pd is bonded to six F atoms to form PdF6 octahedra that share corners with two equivalent NaF6 octahedra and edges with two equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Pd–F bond distances ranging from 2.23–2.31 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one Pd atom. In the second F site, F is bonded to one Na and three Pd atoms to form distorted FNaPd3 trigonal pyramids that share corners with five FNa3Pd tetrahedra, corners with three equivalent FNaPd3 trigonal pyramids, and edges with three FNa3Pd tetrahedra. In the third F site, F is bonded to three Na and one Pd atom to form FNa3Pd tetrahedra that share corners with five FNa3Pd tetrahedra, a cornercorner with one FNaPd3 trigonal pyramid, edges with three FNa3Pd tetrahedra, and an edgeedge with one FNaPd3 trigonal pyramid. In the fourth F site, F is bonded to two Na and two Pd atoms to form FNa2Pd2 tetrahedra that share corners with eight FNa3Pd tetrahedra, corners with two equivalent FNaPd3 trigonal pyramids, edges with two FNa3Pd tetrahedra, and an edgeedge with one FNaPd3 trigonal pyramid. In the fifth F site, F is bonded in a distorted trigonal planar geometry to three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na14MgTl18 by Materials Project

K6Na14MgTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.06 Å. There are a spread of K–Na bond distances ranging from 3.85–4.11 Å. There are four shorter (3.75 Å) and two longer (3.81 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. All Na–Tl bond lengths are 3.35 Å. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent MgTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.27 Å) and two longer (3.54 Å) Na–Tl bond lengths. Mg is bonded to twelve equivalent Tl atoms to form MgTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Mg–Tl bond lengths are 3.21 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Mg, and five equivalent Tl atoms. There are one shorter (3.34 Å) and four longer (3.39 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO9 by Materials Project

Na2SO9 crystallizes in the tetragonal P4_322 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 2.37–2.47 Å. In the second 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 2.34–2.80 Å. S is bonded in a distorted see-saw-like geometry to four O atoms. There is two shorter (1.49 Å) and two longer (2.02 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent S atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å.

36 MATERIALS SCIENCE↗