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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2PdO3 by Materials Project

Ba2PdO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted face, edge, and corner-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.69–2.85 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form OBa4Pd2 octahedra that share corners with fourteen OBa4Pd2 octahedra, edges with two equivalent OBa4Pd2 octahedra, and faces with four equivalent OBa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Pd2+ atom to form OBa5Pd octahedra that share corners with eleven OBa4Pd2 octahedra, edges with eight equivalent OBa5Pd octahedra, and faces with two equivalent OBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(PdO2)2 by Materials Project

Ba(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.74 Å) and four longer (2.80 Å) Ba–O bond lengths. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Pd–O bond length. O2- is bonded to two equivalent Ba2+ and two equivalent Pd3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4PdO6 by Materials Project

Ba4PdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.65 Å. Pd4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.12 Å. O2- is bonded to five Ba2+ and one Pd4+ atom to form a mixture of distorted face, edge, and corner-sharing OBa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Pd2O5 by Materials Project

Ba2Pd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent PdO5 square pyramids. There are four shorter (2.90 Å) and eight longer (3.15 Å) Ba–O bond lengths. Pd3+ is bonded to five O2- atoms to form PdO5 square pyramids that share corners with five equivalent PdO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.07 Å) and one longer (2.10 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Pd3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pd3+ atoms to form a mixture of edge and corner-sharing OBa4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPdO5 by Materials Project

BaPdO5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.88 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.40 Å. Pd is bonded to six O atoms to form corner-sharing PdO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Pd–O bond distances ranging from 2.06–2.09 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.40 Å. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Pd, and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ba, one Pd, and one O atom. In the fifth O site, O is bonded to two equivalent Ba and two equivalent Pd atoms to form distorted corner-sharing OBa2Pd2 tetrahedra. In the sixth O site, O is bonded to two equivalent Ba and two equivalent Pd atoms to form distorted corner-sharing OBa2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗