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DOE OSTI2020

Materials Data on Pr2BiO2 by Materials Project

Pr2BiO2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Pr–Bi bond lengths are 3.71 Å. All Pr–O bond lengths are 2.36 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. O is bonded to four equivalent Pr atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrBiO3 by Materials Project

PrBiO3 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 distorted PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent BiO6 octahedra. All Pr–O bond lengths are 3.15 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.22 Å. O2- is bonded in a linear geometry to four equivalent Pr3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗