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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrTiO3 by Materials Project

PrTiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pr3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.39 Å) and six longer (2.80 Å) Pr–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Ti–O bond lengths are 2.03 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTiO3 by Materials Project

PrTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Pr–O bond lengths are 2.79 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗