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DOE OSTI2020

Materials Data on BaNa2 by Materials Project

Na2Ba is Hexagonal Laves 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 six equivalent Na and six equivalent Ba atoms to form a mixture of edge, face, and corner-sharing NaBa6Na6 cuboctahedra. All Na–Na bond lengths are 3.66 Å. All Na–Ba bond lengths are 4.28 Å. In the second Na site, Na is bonded to six Na and six equivalent Ba atoms to form a mixture of edge, face, and corner-sharing NaBa6Na6 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.71 Å) Na–Na bond lengths. There are two shorter (4.24 Å) and four longer (4.29 Å) Na–Ba bond lengths. Ba is bonded in a 12-coordinate geometry to twelve Na and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiTa by Materials Project

Na2LiTa crystallizes in the cubic F-43m 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 Ta atoms to form distorted edge-sharing NaNa4Ta4 tetrahedra. All Na–Na bond lengths are 3.10 Å. All Na–Ta bond lengths are 3.10 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to four equivalent Na, four equivalent Li, and six equivalent Ta atoms. All Na–Li bond lengths are 3.10 Å. All Na–Ta bond lengths are 3.58 Å. Li is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Ta atoms. All Li–Ta bond lengths are 3.10 Å. Ta is bonded in a distorted body-centered cubic geometry to ten Na and four equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Ca3Ta7Ti3O30 by Materials Project

Na7Ca3Ti3Ta7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.01 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.00 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.03 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.81 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.86 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. There are fourteen inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na15Tl18H by Materials Project

K6Na15Tl18H 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 3.89–4.12 Å. There are four shorter (3.76 Å) and two longer (3.82 Å) K–Tl bond lengths. There are three inequivalent Na sites. In the first Na site, Na is bonded to twelve equivalent Tl atoms to form corner-sharing NaTl12 cuboctahedra. All Na–Tl bond lengths are 3.25 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.35 Å) and three longer (3.38 Å) Na–Tl bond lengths. In the third Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent NaTl12 cuboctahedra, corners with two equivalent HTl6 octahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are two shorter (3.27 Å) and two longer (3.53 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Na and one H atom. The Tl–H bond length is 2.45 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, four Na, and five equivalent Tl atoms. There are one shorter (3.39 Å) and four longer (3.42 Å) Tl–Tl bond lengths. H is bonded to six equivalent Tl atoms to form HTl6 octahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra.

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 in a distorted hexagonal bipyramidal geometry to two equivalent H and six O atoms. Both Na–H bond lengths are 2.41 Å. There are four shorter (2.31 Å) and two longer (2.45 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.67 Å. 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.49 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 1.68 Å. In the third O site, O is bonded in a water-like 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 2.02 Å. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one O, and one Br atom. The O–Br bond length is 2.36 Å. Br is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Fe2P(CO4)4 by Materials Project

Na3Fe2P(CO4)4 crystallizes in the orthorhombic Fdd2 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 planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.51 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, 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. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C 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 distorted bent 150 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one C atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3FeO4 by Materials Project

Na3FeO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three 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 2.28–2.75 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 2.32–2.81 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. Fe is bonded in a tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.73–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Na and one Fe atom. In the second O site, O is bonded in a 4-coordinate geometry to five Na and one Fe atom. In the third O site, O is bonded in a 1-coordinate geometry to four Na and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to five Na and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Li3V10O30 by Materials Project

Na7Li3V10O30 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 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 2.39–2.61 Å. In the sixth 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 2.37–2.63 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 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 2.37–2.63 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 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 2.38–2.60 Å. In the twelfth 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 2.37–2.63 Å. In the thirteenth 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 2.39–2.59 Å. In the fourteenth 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 2.38–2.59 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.19–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. There are twenty inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the thirteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fourteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fifteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the sixteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the seventeenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the eighteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the nineteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the twentieth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the thirteenth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg by Materials Project

Na3Mg is beta Cu3Ti-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 equivalent Na and four equivalent Mg atoms to form distorted NaNa8Mg4 cuboctahedra that share corners with four equivalent NaNa8Mg4 cuboctahedra, corners with eight equivalent MgNa12 cuboctahedra, edges with twenty-four NaNa8Mg4 cuboctahedra, faces with six equivalent MgNa12 cuboctahedra, and faces with twelve NaNa8Mg4 cuboctahedra. All Na–Na bond lengths are 3.60 Å. All Na–Mg bond lengths are 3.49 Å. In the second Na site, Na is bonded to eight Na and four equivalent Mg atoms to form NaNa8Mg4 cuboctahedra that share corners with twelve equivalent NaNa8Mg4 cuboctahedra, edges with eight equivalent MgNa12 cuboctahedra, edges with sixteen NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and faces with fourteen NaNa8Mg4 cuboctahedra. All Na–Na bond lengths are 3.49 Å. All Na–Mg bond lengths are 3.60 Å. Mg is bonded to twelve Na atoms to form MgNa12 cuboctahedra that share corners with four equivalent MgNa12 cuboctahedra, corners with eight equivalent NaNa8Mg4 cuboctahedra, edges with eight equivalent MgNa12 cuboctahedra, edges with sixteen equivalent NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and faces with fourteen NaNa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(NaIn3)3 by Materials Project

K(NaIn3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to nine In atoms. There are a spread of K–In bond distances ranging from 3.64–4.08 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to nine In atoms. There are a spread of Na–In bond distances ranging from 3.14–3.57 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to eight In atoms. There are a spread of Na–In bond distances ranging from 3.24–3.81 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four Na and six In atoms. There are a spread of In–In bond distances ranging from 3.05–3.22 Å. In the second In site, In is bonded in a 2-coordinate geometry to four Na and four In atoms. There are two shorter (3.02 Å) and one longer (3.05 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to four equivalent Na and six In atoms. There are a spread of In–In bond distances ranging from 3.00–3.17 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to one K, three Na, and six In atoms. There are a spread of In–In bond distances ranging from 3.05–3.22 Å. In the fifth In site, In is bonded in a 10-coordinate geometry to two equivalent K, two Na, and six In atoms. There are one shorter (2.97 Å) and one longer (3.08 Å) In–In bond lengths. In the sixth In site, In is bonded in a 7-coordinate geometry to one K, two equivalent Na, and four In atoms. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent K, two equivalent Na, and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cl by Materials Project

Na2Cl crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Na2Cl sheets oriented in the (1, 0, 0) direction. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to four equivalent Na atoms. All Na–Na bond lengths are 3.29 Å. In the second Na site, Na is bonded in a square co-planar geometry to four equivalent Cl atoms. All Na–Cl bond lengths are 2.92 Å. In the third Na site, Na is bonded in an L-shaped geometry to two equivalent Na and two equivalent Cl atoms. Both Na–Cl bond lengths are 2.78 Å. Cl is bonded in a rectangular see-saw-like geometry to four Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11TiNb2Si4P2O25F by Materials Project

Na11TiNb2Si4P2O25F is Esseneite-derived structured and 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 to five O2- and one F1- atom to form NaO5F octahedra that share corners with two NaO7F hexagonal bipyramids, corners with two NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Na–O bond distances ranging from 2.32–2.65 Å. The Na–F bond length is 2.29 Å. In the second Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form NaO5F octahedra that share corners with two NaO7F hexagonal bipyramids, corners with two NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Na–O bond distances ranging from 2.29–2.67 Å. The Na–F bond length is 2.41 Å. In the third 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 2.27–2.91 Å. In the fourth 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 2.28–2.90 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO7F hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.24–2.43 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.24–2.44 Å. In the seventh Na1+ site, Na1+ is bonded to seven O2- and one F1- atom to form distorted NaO7F hexagonal bipyramids that share corners with two equivalent NaO7F hexagonal bipyramids, a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Na–O bond distances ranging from 2.36–2.90 Å. The Na–F bond length is 2.30 Å. In the eighth Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Na–O bond distances ranging from 2.35–2.90 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 2.28–2.67 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 2.28–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NbO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with two NaO7F hexagonal bipyramids, corners with four SiO4 tetrahedra, and edges with six NaO5F octahedra. There are a spread of Ti–O bond distances ranging from 1.72–2.07 Å. The Ti–F bond length is 2.20 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NaO5F octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Nb–O bond distances ranging from 1.80–2.27 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NaO5F octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Nb–O bond distances ranging from 1.80–2.28 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO7F hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P trigonal pyramids. In the sixth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P trigonal pyramids. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nb5+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb5+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb5+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb5+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Nb5+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B4O11 by Materials Project

(NaB2O5)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaB2O5 framework. In the NaB2O5 framework, 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 2.30–2.59 Å. In the second 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 2.27–2.57 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the fourth 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 1.36–1.39 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Na and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one B atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one B atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SiO8 by Materials Project

Na2SiO8 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 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.80 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.82 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.57–1.83 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Si, and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Si and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and two O atoms. There is one shorter (1.24 Å) and one longer (2.02 Å) O–O bond length. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4W4O15 by Materials Project

Na4W4O15 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 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.82 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 square pyramids that share corners with three equivalent WO6 octahedra and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Na–O bond distances ranging from 2.27–2.69 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 NaO5 square pyramids and an edgeedge with one WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.15 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 1.79–2.26 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three W atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na and two W atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Na and one W atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one W atom. In the seventh O site, O is bonded to two equivalent Na and two W atoms to form distorted edge-sharing ONa2W2 trigonal pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to one Na and two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pm by Materials Project

Na3Pm 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 Pm atoms to form distorted NaNa8Pm4 cuboctahedra that share corners with four equivalent PmNa12 cuboctahedra, corners with fourteen equivalent NaNa8Pm4 cuboctahedra, edges with six equivalent PmNa12 cuboctahedra, edges with twelve NaNa8Pm4 cuboctahedra, faces with four equivalent PmNa12 cuboctahedra, and faces with sixteen NaNa8Pm4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.57–3.81 Å. There are two shorter (3.64 Å) and two longer (3.72 Å) Na–Pm bond lengths. In the second Na site, Na is bonded to eight Na and four equivalent Pm atoms to form distorted NaNa8Pm4 cuboctahedra that share corners with four equivalent PmNa12 cuboctahedra, corners with fourteen NaNa8Pm4 cuboctahedra, edges with six equivalent PmNa12 cuboctahedra, edges with twelve NaNa8Pm4 cuboctahedra, faces with four equivalent PmNa12 cuboctahedra, and faces with sixteen NaNa8Pm4 cuboctahedra. There are one shorter (3.62 Å) and one longer (3.81 Å) Na–Na bond lengths. There are two shorter (3.64 Å) and two longer (3.72 Å) Na–Pm bond lengths. Pm is bonded to twelve Na atoms to form PmNa12 cuboctahedra that share corners with six equivalent PmNa12 cuboctahedra, corners with twelve equivalent NaNa8Pm4 cuboctahedra, edges with eighteen NaNa8Pm4 cuboctahedra, faces with eight equivalent PmNa12 cuboctahedra, and faces with twelve NaNa8Pm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Np by Materials Project

Na3Np 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 Np atoms to form distorted NaNa8Np4 cuboctahedra that share corners with four equivalent NpNa12 cuboctahedra, corners with fourteen NaNa8Np4 cuboctahedra, edges with six equivalent NpNa12 cuboctahedra, edges with twelve NaNa8Np4 cuboctahedra, faces with four equivalent NpNa12 cuboctahedra, and faces with sixteen NaNa8Np4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.53–3.83 Å. All Na–Np bond lengths are 3.68 Å. In the second Na site, Na is bonded to eight Na and four equivalent Np atoms to form distorted NaNa8Np4 cuboctahedra that share corners with four equivalent NpNa12 cuboctahedra, corners with fourteen NaNa8Np4 cuboctahedra, edges with six equivalent NpNa12 cuboctahedra, edges with twelve NaNa8Np4 cuboctahedra, faces with four equivalent NpNa12 cuboctahedra, and faces with sixteen NaNa8Np4 cuboctahedra. Both Na–Na bond lengths are 3.58 Å. All Na–Np bond lengths are 3.68 Å. Np is bonded to twelve Na atoms to form NpNa12 cuboctahedra that share corners with six equivalent NpNa12 cuboctahedra, corners with twelve NaNa8Np4 cuboctahedra, edges with eighteen NaNa8Np4 cuboctahedra, faces with eight equivalent NpNa12 cuboctahedra, and faces with twelve NaNa8Np4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4XeO14 by Materials Project

XeNa4O14 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Xe is bonded in a single-bond geometry to one O atom. The Xe–O bond length is 2.03 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. In the second 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 2.21–2.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.41 Å) O–O bond length. In the second O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two equivalent O atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Xe and two equivalent Na atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗