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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na6Ti2O7 by Materials Project

Na6Ti2O7 crystallizes in the monoclinic C2/c 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 2.35–2.94 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 2.40–2.95 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TiO4 tetrahedra, edges with two equivalent TiO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent TiO4 tetrahedra and edges with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.35 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five 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. In the third O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Ti2O7 by Materials Project

Na6Ti2O7 crystallizes in the monoclinic P2/c 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 four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.41 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 2.36–3.01 Å. In the third 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 2.28–2.41 Å. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.94 Å. There are four 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 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Ti2O7 by Materials Project

Na6Ti2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.40 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with four TiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.36 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four TiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.51 Å. In the fourth Na1+ site, Na1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.16 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) Na–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six NaO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.85 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO4 tetrahedra and corners with four NaO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.89 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with six NaO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.90 Å) Ti–O bond length. There are eight 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 to three Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa3Ti tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form distorted corner-sharing ONa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form corner-sharing ONa3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa3Ti tetrahedra. In the seventh O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form distorted ONa3Ti tetrahedra that share corners with six ONa2Ti2 tetrahedra and an edgeedge with one ONa3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Ti2O7 by Materials Project

Na6Ti2O7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.28–2.63 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 2.30–2.88 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.35 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.80–1.91 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.80–1.91 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗