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DOE OSTI2020

Materials Data on CaTi2O6 by Materials Project

CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ca–O bond distances ranging from 2.34–2.41 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the third O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaTi2O6 by Materials Project

CaTi2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ca–O bond lengths are 2.37 Å. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ti–O bond lengths are 1.97 Å. O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaTi2O6 by Materials Project

CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ca–O bond distances ranging from 2.34–2.41 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗