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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on As2Pd by Materials Project

PdAs2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pd4+ is bonded to six equivalent As2- atoms to form PdAs6 octahedra that share corners with twelve equivalent PdAs6 octahedra and corners with six equivalent AsAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Pd–As bond lengths are 2.54 Å. As2- is bonded to three equivalent Pd4+ and one As2- atom to form AsAsPd3 tetrahedra that share corners with three equivalent PdAs6 octahedra and corners with fifteen equivalent AsAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–As bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPd5 by Materials Project

Pd5As crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to ten Pd and two equivalent As atoms to form distorted PdAs2Pd10 cuboctahedra that share corners with seven equivalent PdAs2Pd10 cuboctahedra, edges with ten PdAsPd11 cuboctahedra, and faces with eleven PdAs2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.96 Å. There are one shorter (2.55 Å) and one longer (2.66 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd and one As atom. There are a spread of Pd–Pd bond distances ranging from 2.85–2.94 Å. The Pd–As bond length is 2.50 Å. In the third Pd site, Pd is bonded to eleven Pd and one As atom to form distorted PdAsPd11 cuboctahedra that share corners with two equivalent PdAsPd11 cuboctahedra, edges with twelve PdAs2Pd10 cuboctahedra, and faces with twelve PdAsPd11 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–As bond length is 2.51 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to nine Pd and two equivalent As atoms. There are one shorter (2.89 Å) and two longer (2.99 Å) Pd–Pd bond lengths. Both Pd–As bond lengths are 2.52 Å. As is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPd2 by Materials Project

Pd2As crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–2.90 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.67 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four As atoms. There are two shorter (2.91 Å) and four longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.52–2.71 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to five Pd and five As atoms. There are a spread of Pd–As bond distances ranging from 2.58–2.85 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to six Pd and four equivalent As atoms. There are two shorter (2.60 Å) and two longer (2.73 Å) Pd–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPd3 by Materials Project

Pd3As crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to twelve Pd and two equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.75–3.26 Å. There are one shorter (2.49 Å) and one longer (2.54 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to five Pd and four equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–2.95 Å. There are a spread of Pd–As bond distances ranging from 2.58–2.68 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to ten Pd and three equivalent As atoms. Both Pd–Pd bond lengths are 2.97 Å. There are a spread of Pd–As bond distances ranging from 2.49–2.70 Å. As is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗