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Materials Data on Na11Ti10O21 by Materials Project

Na11Ti10O21 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.36–2.40 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Na–O bond distances ranging from 2.28–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Na–O bond distances ranging from 2.36–2.38 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with five NaO6 octahedra, and edges with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Na–O bond distances ranging from 2.24–2.27 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Na–O bond distances ranging from 2.35–2.38 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Na–O bond distances ranging from 2.27–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. There are eleven inequivalent Ti+3.10+ sites. In the first Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 2.24–2.43 Å. In the second Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ti–O bond distances ranging from 2.02–2.11 Å. In the fourth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the fifth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ti–O bond distances ranging from 2.06–2.11 Å. In the sixth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the seventh Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. In the eighth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.12 Å. In the ninth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ti–O bond distances ranging from 2.02–2.17 Å. In the tenth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ti–O bond distances ranging from 2.05–2.12 Å. In the eleventh Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the third O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fifth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the seventh O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the twelfth O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fourteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the nineteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa4Ti2 octahedra and edges with twelve ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the twenty-first O2- site, O2- is bonded to three Na1+ and three Ti+3.1

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al17Si11B7(H3O31)2 by Materials Project

Na2Al17B7Si11(H3O31)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.60–2.86 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.98 Å. There are seventeen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.10 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.04 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.06 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the eighth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.09 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.06 Å. In the tenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.43 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.07 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.86–1.94 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.04 Å. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the fifteenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.40 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of B–O bond distances ranging from 1.48–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Si–O bond distances ranging from 1.57–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. 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 three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Si–O bond distances ranging from 1.57–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are six 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 O atom. The H–O bond length is 0.98 Å. In the third 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 fourth 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 fifth 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 sixth 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 sixty-two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to two Al and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one B atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Na, one B, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Al and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5TiP2O9F by Materials Project

Na5TiP2O9F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, an edgeedge with one NaO4F trigonal bipyramid, a faceface with one NaO5F octahedra, and a faceface with one TiO5F octahedra. The corner-sharing octahedra tilt angles range from 45–79°. There are a spread of Na–O bond distances ranging from 2.27–2.57 Å. The Na–F bond length is 2.47 Å. In the second Na1+ site, Na1+ is bonded to four O2- and one F1- atom to form distorted NaO4F trigonal bipyramids that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with four PO4 tetrahedra, and edges with three NaO5F octahedra. The corner-sharing octahedra tilt angles range from 8–84°. There are a spread of Na–O bond distances ranging from 2.32–2.37 Å. The Na–F bond length is 2.41 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.75 Å. The Na–F bond length is 2.38 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO5F octahedra, corners with two equivalent TiO5F octahedra, corners with four PO4 tetrahedra, edges with two equivalent NaO5F octahedra, and edges with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one NaO5F octahedra, a cornercorner with one TiO5F octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4F trigonal bipyramid, a faceface with one NaO5F octahedra, and a faceface with one TiO5F octahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. The Na–F bond length is 2.36 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.42 Å) and two longer (2.66 Å) Na–O bond lengths. Both Na–F bond lengths are 2.29 Å. Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share corners with three NaO5F octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, and faces with two NaO5F octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Ti–O bond distances ranging from 1.72–2.06 Å. The Ti–F bond length is 2.26 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 corners with two equivalent TiO5F octahedra, corners with five NaO5F octahedra, and corners with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–67°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO5F octahedra, corners with five NaO5F octahedra, and corners with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–65°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted ONa3P tetrahedra that share corners with three equivalent FNa5Ti octahedra. The corner-sharing octahedra tilt angles range from 6–69°. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Ti4+ atom. F1- is bonded to five Na1+ and one Ti4+ atom to form distorted FNa5Ti octahedra that share a cornercorner with one FNa5Ti octahedra and corners with three equivalent ONa3P tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaClO2 by Materials Project

NaClO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaClO2 sheet oriented in the (1, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.47 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 Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TiP2O9 by Materials Project

Na4TiO(PO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are eleven 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 2.36–2.79 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.01 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 2.22–2.50 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 2.31–2.49 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 2.35–2.64 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.53 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 2.37–2.59 Å. In the ninth 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 2.26–2.71 Å. In the tenth 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 2.23–2.62 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–65°. There is two shorter (1.91 Å) and four longer (2.01 Å) Ti–O bond length. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted corner-sharing ONa2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+ and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11Ti20O40 by Materials Project

Na11Ti20O40 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven 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 2.43–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are five shorter (2.44 Å) and one longer (2.45 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.36–2.40 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.37 Å) and four longer (2.39 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.37 Å) and four longer (2.39 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.37 Å) and four longer (2.40 Å) Na–O bond lengths. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.36–2.39 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. There are twenty inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the eighth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the ninth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the tenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the eleventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the twelfth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ti–O bond distances ranging from 2.04–2.08 Å. In the thirteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.10 Å. In the fourteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are one shorter (2.08 Å) and five longer (2.09 Å) Ti–O bond lengths. In the fifteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.07–2.09 Å. In the sixteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.09 Å. In the seventeenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are one shorter (2.08 Å) and five longer (2.09 Å) Ti–O bond lengths. In the eighteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.10 Å. In the nineteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ti–O bond distances ranging from 2.02–2.08 Å. In the twentieth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 2.02–2.10 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.45+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with four equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, edges with five ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.45+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, and edges with three ONa2Ti3 square pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.45+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, and edges with three ONa2Ti3 square pyramids. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, edges with five ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with four equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11N7O16 by Materials Project

(Na11(N3O8)2)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Na11(N3O8)2 framework. In the Na11(N3O8)2 framework, there are eleven 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 2.25–2.68 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 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 2.13–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.46 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 2.15–2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.92 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.34 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 2.20–2.63 Å. In the ninth 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 2.34–2.81 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.11–2.50 Å. In the eleventh 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 2.39–2.80 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.73 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.28 Å. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.32 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) N–O bond length. In the sixth N3+ site, N3+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.32 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one N3+, and one O2- atom. The O–O bond length is 1.42 Å. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one N3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one N3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TeP6(H2O5)6 by Materials Project

Na6P6Te(H2O5)6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent PO4 tetrahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.50–1.63 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Te–O bond lengths are 1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two Na and two equivalent H atoms. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in a distorted single-bond geometry to 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 1-coordinate geometry to one Na, one H, and one Te atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBH8O7 by Materials Project

NaBH8O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NaBH8O7 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the second 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 2.36–2.44 Å. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are eight 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B atom. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one H atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one B and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗