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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na8TiO6 by Materials Project

Na8TiO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.32 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. In the third 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 2.27–2.37 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.34 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 TiO4 tetrahedra, corners with four NaO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with seven NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with seven NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. In the eighth 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 2.28–2.43 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with eight NaO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.83–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Ti4+ atom to form distorted ONa4Ti trigonal bipyramids that share corners with two equivalent ONa3Ti tetrahedra and corners with two equivalent ONa4Ti trigonal bipyramids. 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 in a 7-coordinate geometry to seven Na1+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Na1+ atoms. In the fifth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form distorted corner-sharing ONa3Ti tetrahedra. In the sixth O2- site, O2- is bonded to four Na1+ and one Ti4+ atom to form distorted ONa4Ti trigonal bipyramids that share corners with two equivalent ONa3Ti tetrahedra and corners with two equivalent ONa4Ti trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8TiO6 by Materials Project

Na8TiO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.35 Å. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. All Na–O bond lengths are 2.30 Å. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.31 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent TiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 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 corners with six equivalent NaO4 tetrahedra. All Ti–O bond lengths are 1.84 Å. In the second Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.85 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one Ti4+ atom to form distorted corner-sharing ONa3Ti tetrahedra. 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 to six Na1+ atoms to form ONa6 pentagonal pyramids that share corners with two equivalent ONa6 pentagonal pyramids, a cornercorner with one ONa3Ti tetrahedra, corners with six equivalent ONa4Ti trigonal bipyramids, and an edgeedge with one ONa6 pentagonal pyramid. In the fourth O2- site, O2- is bonded to six Na1+ atoms to form distorted ONa6 pentagonal pyramids that share corners with two equivalent ONa6 pentagonal pyramids, corners with six equivalent ONa4Ti trigonal bipyramids, and an edgeedge with one ONa6 pentagonal pyramid. In the fifth O2- site, O2- is bonded to four Na1+ and one Ti4+ atom to form distorted ONa4Ti trigonal bipyramids that share corners with six ONa6 pentagonal pyramids and corners with three equivalent ONa4Ti trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗