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DOE OSTI2020

Materials Data on Na2Ti2O5 by Materials Project

Na2Ti2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.88 Å. Ti4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.72–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Na1+ and three equivalent Ti4+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ti16O32 by Materials Project

Na5Ti16O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.19–2.49 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.50 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.42 Å. There are sixteen inequivalent Ti+3.69+ sites. In the first Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the third Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.15 Å. In the fourth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the fifth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the sixth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the seventh Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. In the eighth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the ninth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the tenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the eleventh Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the twelfth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the thirteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fourteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the fifteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the sixteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted corner-sharing ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.69+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.69+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.69+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.69+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.69+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.69+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti+3.69+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted ONaTi3 tetrahedra that share corners with two equivalent ONaTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted ONaTi3 tetrahedra that share corners with two equivalent ONaTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the thirty-first O2- site, O2- is bonded to four Ti+3.69+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Ti13O26 by Materials Project

Na7Ti13O26 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with two NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Na–O bond distances ranging from 2.41–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with two NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Na–O bond distances ranging from 2.42–2.48 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 three NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Na–O bond distances ranging from 2.39–2.45 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 two equivalent NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Na–O bond distances ranging from 2.42–2.45 Å. There are seven inequivalent Ti+3.46+ sites. In the first Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO6 octahedra, edges with three NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the second Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the third Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with two NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the fourth Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NaO6 octahedra, edges with three NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the fifth Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four NaO6 octahedra and edges with six TiO6 octahedra. There are two shorter (2.00 Å) and four longer (2.01 Å) Ti–O bond lengths. In the sixth Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NaO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the seventh Ti+3.46+ site, Ti+3.46+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with three NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ti–O bond distances ranging from 2.02–2.06 Å. There are thirteen 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+3.46+ atoms. In the second O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with five ONa2Ti3 square pyramids, corners with two 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 Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with four ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, edges with six ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with seven ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with five ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, and edges with four ONa2Ti3 square pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.46+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with eight ONa2Ti3 square pyramids, edges with three ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with three ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti+3.46+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.46+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Ti+3.46+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with six ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, and edges with five ONa2Ti3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with five ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, edges with seven ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with four ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, edges with six ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.46+ atoms to form ONa2Ti3 square pyramids that share corners with eight ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, edges with six ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi4O8 by Materials Project

NaTi4O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.50 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ti24O54 by Materials Project

Na13Ti24O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.83 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the fourth 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 2.45–2.50 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixth 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 2.26–2.77 Å. In the seventh 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 2.33–2.62 Å. In the eighth 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 2.31–2.63 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.86 Å. In the tenth 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 2.46–2.49 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the twelfth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.82 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. There are twenty-four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.25 Å. In the second Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the third Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the fourth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the fifth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the sixth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the ninth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the second O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the third O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the fourth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with three ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the sixth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 trigonal pyramids, and edges with three ONaTi3 trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and three Ti atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na and three Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na and three Ti atoms. In the thirteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the seventeenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, and edges with two ONaTi3 trigonal pyramids. In the eighteenth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Na and two Ti atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to four Na and two Ti atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the twenty-fifth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share a cornercorner with one ONaTi3 trigonal pyramid, edges with four ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the twenty-sixth O site, O is bonded to two Na and three Ti atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ti5O12 by Materials Project

Na4Ti5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.39–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.46 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 2.37–2.91 Å. In the fourth 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 2.41–2.76 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.43 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.44 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the third O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, edges with three ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, edges with three ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share a cornercorner with one ONaTi3 trigonal pyramid and edges with four ONa2Ti3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONaTi3 trigonal pyramids and edges with four ONa2Ti3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Ti11O24 by Materials Project

Na7Ti11O24 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Na–O bond distances ranging from 2.19–2.22 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.52 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Na–O bond distances ranging from 2.17–2.20 Å. There are five inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the second Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.04 Å. In the third Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are four shorter (1.97 Å) and two longer (2.03 Å) Ti–O bond lengths. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.03 Å) and two longer (2.05 Å) Ti–O bond lengths. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.73+ atoms to form distorted ONaTi3 tetrahedra that share corners with eleven ONaTi3 tetrahedra, a cornercorner with one ONa2Ti2 trigonal pyramid, and edges with three ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.73+ atoms to form distorted ONaTi3 tetrahedra that share corners with eight ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.73+ atoms to form distorted ONaTi3 tetrahedra that share corners with eight ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to two Na1+ and two equivalent Ti+3.73+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with eight ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with two equivalent ONa2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.73+ atoms. In the sixth O2- site, O2- is bonded to two Na1+ and two Ti+3.73+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with five ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.73+ atoms to form distorted ONaTi3 tetrahedra that share corners with seven ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ti3O8 by Materials Project

Na5Ti3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.38 Å) and four longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Na–O bond lengths are 2.23 Å. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Na–O bond lengths are 2.29 Å. Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.02 Å) and two longer (2.10 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ti+3.67+ atoms to form ONa3Ti3 octahedra that share corners with six equivalent ONa3Ti3 octahedra and edges with twelve equivalent ONa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ti+3.67+ atoms to form distorted ONa4Ti2 octahedra that share corners with six equivalent ONa4Ti2 octahedra and edges with twelve ONa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Ti11O24 by Materials Project

Na6Ti11O24 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Na–O bond distances ranging from 2.15–2.18 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Na–O bond distances ranging from 2.17–2.25 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.20 Å) and four longer (2.30 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are three shorter (2.16 Å) and one longer (2.18 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–73°. There are three shorter (2.16 Å) and one longer (2.18 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–72°. There are a spread of Na–O bond distances ranging from 2.18–2.23 Å. There are eight inequivalent Ti+3.82+ sites. In the first Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the second Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the third Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the fourth Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the fifth Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. In the sixth Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. In the seventh Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the eighth Ti+3.82+ site, Ti+3.82+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form ONaTi3 tetrahedra that share corners with eight ONaTi3 tetrahedra, corners with four ONa2Ti2 trigonal pyramids, and edges with two equivalent ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 tetrahedra that share corners with eight ONaTi3 tetrahedra, corners with four ONa2Ti2 trigonal pyramids, and edges with two ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 tetrahedra that share corners with six ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to two Na1+ and two Ti+3.82+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with four ONaTi3 tetrahedra, corners with eight ONa2Ti2 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two ONa2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Na1+ and two Ti+3.82+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with three ONa2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Na1+ and two equivalent Ti+3.82+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with three ONa2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.82+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with three ONa2Ti2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 tetrahedra that share corners with five ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form ONaTi3 tetrahedra that share corners with five ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four ONaTi3 tetrahedra, corners with eight ONa2Ti2 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two equivalent ONa2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Na1+ and two equivalent Ti+3.82+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with three ONaTi3 tetrahedra, corners with nine ONa2Ti2 trigonal pyramids, and edges with three ONa2Ti2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.82+ atoms. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti+3.82+ atoms to form distorted ONaTi3 tetrahedra that share corners with nine ONaTi3 tetrahedra and corners with three ONa2Ti2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.82+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti7O15 by Materials Project

Na2Ti7O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.51 Å) and two longer (2.64 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. All Na–O bond lengths are 2.46 Å. In the fourth 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 2.53–3.00 Å. There are fourteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Ti–O bond distances ranging from 1.77–2.28 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Ti–O bond distances ranging from 1.78–2.28 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.33 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.33 Å. In the eleventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. In the twelfth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form ONa2Ti2 tetrahedra that share corners with four equivalent ONa2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form ONa2Ti2 tetrahedra that share corners with four equivalent ONa2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Na1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the tenth O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the eleventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two ONa2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two ONa2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two OTi4 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi5O10 by Materials Project

NaTi5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to four O2- atoms. All Na–O bond lengths are 2.49 Å. There are ten inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.13 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.33 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ti–O bond distances ranging from 1.82–2.29 Å. In the sixth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the seventh Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the eighth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the ninth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the tenth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded to four Ti+3.80+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti+3.80+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ti5O12 by Materials Project

Na4Ti5O12 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Na–O bond distances ranging from 2.21–2.28 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 2.27–2.53 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. All Na–O bond lengths are 2.19 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 six NaO4 tetrahedra and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with five ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with five ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with four ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 tetrahedra that share a cornercorner with one ONaTi3 tetrahedra, corners with eight ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 tetrahedra that share a cornercorner with one ONaTi3 tetrahedra, corners with eight ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi4O8 by Materials Project

NaTi4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.04–2.65 Å. In the second 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 2.04–2.59 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 2.05–2.62 Å. There are twelve inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.21 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.26 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.19 Å. In the fifth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the seventh Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the eighth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the ninth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the tenth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the eleventh Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the twelfth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid and corners with two equivalent ONaTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the twelfth O2- site, O2- is bonded to two Na1+ and three Ti+3.75+ atoms to form a mixture of corner and edge-sharing ONa2Ti3 square pyramids. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 tetrahedra that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, and an edgeedge with one ONaTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 tetrahedra that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 trigonal pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and an edgeedge with one ONaTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 trigonal pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, and an edgeedge with one ONa2Ti3 square pyramid. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.75+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.75+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi6O12 by Materials Project

NaTi6O12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.05–2.32 Å. There are four inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing ONaTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ti12O24 by Materials Project

Na5Ti12O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four 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 2.12–2.43 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 2.12–2.40 Å. In the third 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 2.10–2.45 Å. In the fourth 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 2.10–2.37 Å. There are eight inequivalent Ti+3.58+ sites. In the first Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the second Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.11 Å. In the third Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the fourth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the fifth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the sixth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the eighth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and edges with two equivalent ONaTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form ONaTi3 tetrahedra that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 tetrahedra, corners with two ONaTi3 trigonal pyramids, and edges with two ONa2Ti3 square pyramids. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form ONaTi3 tetrahedra that share corners with two equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 tetrahedra, corners with two ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.58+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, edges with two equivalent ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded to two Na1+ and three Ti+3.58+ atoms to form ONa2Ti3 square pyramids that share corners with two ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, edges with two ONaTi3 tetrahedra, and an edgeedge with one ONaTi3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.58+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with two ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and edges with two equivalent ONaTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ti7O16 by Materials Project

Na4Ti7O16 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Na–O bond distances ranging from 2.15–2.18 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Na–O bond distances ranging from 2.23–2.29 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with four equivalent TiO6 octahedra. There is four shorter (1.97 Å) and two longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (1.99 Å) and two longer (2.03 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Ti20O40 by Materials Project

Na9Ti20O40 is Spinel-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. All Na–O bond lengths are 2.16 Å. In the third Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Na–O bond lengths are 2.16 Å. There are five inequivalent Ti+3.55+ sites. In the first Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the second Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.06 Å. In the third Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.06 Å. In the fourth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.04 Å. In the fifth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three equivalent Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three equivalent Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.55+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTiO2 by Materials Project

NaTiO2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na–O bond lengths are 2.33 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ti–O bond lengths are 2.09 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗