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DOE OSTI2020

Materials Data on Na4TiO4 by Materials Project

Na4TiO4 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 four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent TiO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.38 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one TiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, edges with five NaO5 square pyramids, and edges with two equivalent TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with five NaO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.54 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 2.33–2.40 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.83–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with two equivalent ONa5Ti octahedra, corners with six equivalent ONa3Ti trigonal pyramids, and edges with six ONa5Ti octahedra. The corner-sharing octahedra tilt angles range from 12–15°. In the second O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with two equivalent ONa5Ti octahedra, corners with two equivalent ONa3Ti trigonal pyramids, and edges with nine ONa5Ti octahedra. The corner-sharing octahedra tilt angles range from 12–27°. In the third O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with four ONa5Ti octahedra, corners with two equivalent ONa3Ti trigonal pyramids, and edges with eight ONa5Ti octahedra. The corner-sharing octahedra tilt angles range from 12–27°. In the fourth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form distorted ONa3Ti trigonal pyramids that share corners with ten ONa5Ti octahedra and an edgeedge with one ONa3Ti trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi8O13 by Materials Project

NaTi8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eighteen TiO6 octahedra and faces with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are six shorter (2.78 Å) and six longer (3.07 Å) Na–O bond lengths. There are two 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 two equivalent NaO12 cuboctahedra, corners with four TiO6 octahedra, edges with seven TiO6 octahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.13 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 three equivalent NaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, edges with six equivalent TiO6 octahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (1.91 Å) and three longer (2.12 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and four Ti+3.12+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.12+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ti+3.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi2O4 by Materials Project

NaTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ 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 47–54°. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the second Ti+3.50+ site, Ti+3.50+ 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 47–54°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ti–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti3O7 by Materials Project

Na2Ti3O7 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.49–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.00 Å. There are three 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 10–26°. There are a spread of Ti–O bond distances ranging from 1.79–2.20 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 10–28°. There are a spread of Ti–O bond distances ranging from 1.74–2.28 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 octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three equivalent ONa3Ti2 trigonal bipyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and four Ti4+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and two Ti4+ atoms to form distorted ONa3Ti2 trigonal bipyramids that share corners with two equivalent ONa3Ti2 trigonal bipyramids, corners with three equivalent OTi4 trigonal pyramids, and edges with two equivalent ONa3Ti2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti6O13 by Materials Project

Na2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.00 Å. There are three 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 octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the second 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 0–28°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 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 1.77–2.28 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the sixth 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 equivalent OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three equivalent OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ti5O12 by Materials Project

Na4Ti5O12 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.67 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.65 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.42 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.45 Å) Na–O bond lengths. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.85 Å) and three longer (2.17 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.91 Å) and three longer (2.11 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.84 Å) and three longer (2.19 Å) Ti–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti9O19 by Materials Project

Na2Ti9O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.76 Å. There are five inequivalent Ti4+ sites. In the first 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 1.78–2.32 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 29–41°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 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 octahedral tilt angles are 28°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 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 31–39°. There are a spread of Ti–O bond distances ranging from 1.81–2.31 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a linear geometry to 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 distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiO3 by Materials Project

Na2TiO3 is Caswellsilverite-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 six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Na–O bond distances ranging from 2.28–2.54 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 four TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Na–O bond distances ranging from 2.24–2.53 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.31 Å) and two longer (2.32 Å) Na–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to four Na1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi2O4 by Materials Project

NaTi2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Na–O bond lengths are 2.16 Å. Ti+3.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.03 Å. O2- is bonded to one Na1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi2O3 by Materials Project

NaTi2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 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 2.39 Å. Ti+2.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent TiO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (2.10 Å) and three longer (2.11 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+2.50+ atoms to form a mixture of corner and edge-sharing ONa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of corner and edge-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ti3O8 by Materials Project

Na4Ti3O8 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 in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.29 Å) and four longer (2.34 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with four equivalent NaO6 octahedra and edges with six TiO6 octahedra. There are two shorter (2.20 Å) and four longer (2.22 Å) Na–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ti–O bond distances ranging from 1.97–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four equivalent TiO6 octahedra and edges with six NaO6 octahedra. There are four shorter (1.96 Å) and two longer (2.06 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three Ti4+ atoms to form ONa2Ti3 square pyramids that share corners with nine ONa3Ti2 square pyramids, edges with four equivalent ONa4Ti2 octahedra, and edges with four equivalent ONa3Ti2 square pyramids. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ti4+ atoms to form distorted ONa4Ti2 octahedra that share corners with six equivalent ONa4Ti2 octahedra and edges with twelve ONa3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Na1+ and two Ti4+ atoms to form distorted ONa3Ti2 square pyramids that share corners with nine ONa3Ti2 square pyramids, edges with four equivalent ONa4Ti2 octahedra, and edges with four ONa3Ti2 square pyramids.

36 MATERIALS SCIENCE↗
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 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 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↗
DOE OSTI2020

Materials Data on NaTi8O16 by Materials Project

NaTi8O16 crystallizes in the triclinic P1 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 2.04–2.29 Å. There are eight inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ 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 44–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the second Ti+3.88+ site, Ti+3.88+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti+3.88+ site, Ti+3.88+ 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 44–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourth Ti+3.88+ site, Ti+3.88+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the fifth Ti+3.88+ site, Ti+3.88+ 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 45–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the sixth Ti+3.88+ site, Ti+3.88+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the seventh Ti+3.88+ site, Ti+3.88+ 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 46–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.12 Å. In the eighth Ti+3.88+ site, Ti+3.88+ 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 45–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.88+ atoms to form corner-sharing ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Ti+3.88+ atoms to form corner-sharing ONaTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TiO4 by Materials Project

Na4TiO4 is Matlockite-like structured and crystallizes in the orthorhombic Cmcm 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 four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen NaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2O5 by Materials Project

Na2Ti2O5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two 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 2.47–2.94 Å. In the second 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 2.41–3.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.86 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗