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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaPd3O4 by Materials Project

NaPd3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Na–O bond lengths are 2.49 Å. Pd is bonded in a square co-planar geometry to four equivalent O atoms. All Pd–O bond lengths are 2.04 Å. O is bonded to two equivalent Na and three equivalent Pd atoms to form a mixture of edge and corner-sharing ONa2Pd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pd3O4 by Materials Project

Na2Pd3O4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.39 Å) and two longer (2.80 Å) Na–O bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.09 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPdO2 by Materials Project

NaPdO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent PdO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent PdO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (2.40 Å) and two longer (2.47 Å) Na–O bond lengths. Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent PdO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (2.06 Å) and two longer (2.45 Å) Pd–O bond lengths. O is bonded to three equivalent Na and three equivalent Pd atoms to form a mixture of corner and edge-sharing ONa3Pd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPdO3 by Materials Project

NaPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent PdO6 octahedra. All Na–O bond lengths are 2.82 Å. Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 2.00 Å. O is bonded to four equivalent Na and two equivalent Pd atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PdO6 by Materials Project

Na2PdO6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Na2PdO6 sheet oriented in the (0, 0, 1) direction. Na is bonded to six O atoms to form distorted NaO6 octahedra that share edges with three equivalent NaO6 octahedra and edges with three equivalent PdO6 octahedra. There are four shorter (2.47 Å) and two longer (2.48 Å) Na–O bond lengths. Pd is bonded to six O atoms to form PdO6 octahedra that share edges with six equivalent NaO6 octahedra. All Pd–O bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PdO6 by Materials Project

Na2PdO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. Pd is bonded to six O atoms to form PdO6 octahedra that share corners with four ONa2PdO tetrahedra. There are two shorter (1.89 Å) and four longer (2.11 Å) Pd–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one Pd, and one O atom to form distorted ONa2PdO tetrahedra that share a cornercorner with one PdO6 octahedra, corners with five ONa2PdO tetrahedra, and edges with two equivalent ONa2PdO tetrahedra. The corner-sharing octahedral tilt angles are 66°. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom. In the third O site, O is bonded to two equivalent Na, one Pd, and one O atom to form distorted ONa2PdO tetrahedra that share a cornercorner with one PdO6 octahedra, corners with five ONa2PdO tetrahedra, and edges with two equivalent ONa2PdO tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom.

36 MATERIALS SCIENCE↗