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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiZnO3 by Materials Project

ZnTiO3 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 ZnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ZnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–O bond lengths. O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Zn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnO3 by Materials Project

ZnTiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with four equivalent ZnO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.02 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnO3 by Materials Project

ZnTiO3 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 39–41°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnO3 by Materials Project

ZnTiO3 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 ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.92 Å. Zn2+ is bonded to twelve equivalent O2- atoms to form ZnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Zn–O bond lengths are 2.72 Å. O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnO3 by Materials Project

ZnTiO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.87 Å) and three longer (2.16 Å) Ti–O bond lengths. Zn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.03 Å) and three longer (2.28 Å) Zn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗