Materials Data on ZrTiO3 by Materials Project
ZrTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr2+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Zr–O bond lengths are 2.73 Å. 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 ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Zr2+ and two equivalent Ti4+ atoms.
36 MATERIALS SCIENCE↗