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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2Ti2As2O by Materials Project

Na2Ti2As2O is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are four shorter (3.05 Å) and one longer (3.10 Å) Na–As bond lengths. The Na–O bond length is 2.82 Å. Ti3+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ti–As bond lengths are 2.73 Å. Both Ti–O bond lengths are 2.03 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Ti3+ atoms. O2- is bonded to two equivalent Na1+ and four equivalent Ti3+ atoms to form distorted corner-sharing ONa2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi2(AsO4)3 by Materials Project

NaTi2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There is two shorter (1.70 Å) and two longer (1.71 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTiAsO5 by Materials Project

NaTiAsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.75–2.08 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗