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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaPdO3 by Materials Project

LaPdO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. Pd4+ is bonded to six O2- atoms to form corner-sharing PdO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Pd–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La2+ and two equivalent Pd4+ atoms. In the second O2- site, O2- is bonded to two equivalent La2+ and two equivalent Pd4+ atoms to form distorted corner-sharing OLa2Pd2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Pd2O5 by Materials Project

La2Pd2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.72 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.06 Å) and two longer (2.08 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and two equivalent Pd2+ atoms to form distorted OLa3Pd2 trigonal bipyramids that share corners with four equivalent OLa4 tetrahedra, corners with eight equivalent OLa3Pd2 trigonal bipyramids, an edgeedge with one OLa4 tetrahedra, edges with five equivalent OLa3Pd2 trigonal bipyramids, and a faceface with one OLa3Pd2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Pd2 trigonal bipyramids, edges with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa3Pd2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2PdO4 by Materials Project

La2PdO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.80 Å) La–O bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ and two equivalent Pd2+ atoms to form distorted OLa4Pd2 octahedra that share corners with two equivalent OLa4Pd2 octahedra, corners with twelve equivalent OLa4 tetrahedra, edges with two equivalent OLa4Pd2 octahedra, edges with two equivalent OLa4 tetrahedra, and faces with four equivalent OLa4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with twelve equivalent OLa4Pd2 octahedra, corners with four equivalent OLa4 tetrahedra, edges with two equivalent OLa4Pd2 octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(PdO2)2 by Materials Project

LaPd2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.59 Å) La–O bond lengths. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O2- is bonded to two equivalent La2+ and two equivalent Pd3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗