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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaPr2O4 by Materials Project

BaPr2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.09 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Pr–O bond distances ranging from 2.39–2.49 Å. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Pr–O bond distances ranging from 2.36–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Pr3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OBa2Pr3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPrO3 by Materials Project

BaPrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Pr–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pr4+ atoms to form distorted corner-sharing OBa2Pr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPrO3 by Materials Project

BaPrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent PrO6 octahedra. All Ba–O bond lengths are 3.25 Å. Pr4+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.30 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPrO3 by Materials Project

BaPrO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are four shorter (2.35 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pr4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Pr2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPrO3 by Materials Project

BaPrO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are three shorter (2.68 Å) and six longer (3.25 Å) Ba–O bond lengths. Pr4+ is bonded to six equivalent O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Pr–O bond lengths are 2.35 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗