Results for “Al-Cs-O-Ti” | Engineering Papers

DOE OSTI2020

Materials Data on CsTiAlO4 by Materials Project

CsAlTiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent TiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsTi3AlO8 by Materials Project

CsTi3AlO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.14 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 four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Ti4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one Ti4+, and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Ti4+ atoms.

36 MATERIALS SCIENCE↗