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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiCdO3 by Materials Project

CdTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CdO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. There are three shorter (1.90 Å) and three longer (2.11 Å) Ti–O bond lengths. Cd2+ is bonded to six equivalent O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CdO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are three shorter (2.25 Å) and three longer (2.45 Å) Cd–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCdO3 by Materials Project

CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ti–O bond length. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted corner-sharing OTi2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCdO3 by Materials Project

CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.67 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted corner-sharing OTi2Cd2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCdO3 by Materials Project

CdTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one titanium molecule and one CdO3 framework. In the CdO3 framework, Cd2+ is bonded to six equivalent O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.05 Å. O2- is bonded in a linear geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCdO3 by Materials Project

CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and three equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CdO6 by Materials Project

Ti2CdO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the fourth Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.66 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ti, one Cd, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ti, one Cd, and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti and one Cd atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ti and one Cd atom. In the sixth O site, O is bonded to two Ti and two Cd atoms to form corner-sharing OTi2Cd2 tetrahedra. In the seventh O site, O is bonded to two Ti and two Cd atoms to form corner-sharing OTi2Cd2 tetrahedra. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti and one Cd atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Cd, and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Ti, one Cd, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CdO5 by Materials Project

Ti2CdO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Ti–O bond distances ranging from 1.83–2.29 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Cd2+ atom. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cd2+ atom to form distorted OTi3Cd trigonal pyramids that share a cornercorner with one OTi2Cd2 tetrahedra, corners with three equivalent OTi3Cd trigonal pyramids, edges with two equivalent OTi2Cd2 tetrahedra, and edges with two equivalent OTi3Cd trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted OTi2Cd2 tetrahedra that share corners with two equivalent OTi2Cd2 tetrahedra, corners with two equivalent OTi3Cd trigonal pyramids, and edges with four equivalent OTi3Cd trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCdO3 by Materials Project

CdTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share corners with twelve equivalent CdO12 cuboctahedra, faces with six equivalent CdO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Cd–O bond lengths are 2.75 Å. O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and four equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗