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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(AsPd)2 by Materials Project

BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.43 Å) and four longer (3.50 Å) Ba–As bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.67 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.57 Å) and one longer (2.65 Å) Pd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms. In the second As3- site, As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, five Pd2+, and one As3- atom. The As–As bond length is 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AsPd)2 by Materials Project

BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.50 Å. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AsPd)2 by Materials Project

BaPd2As2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.49 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and two equivalent As3- atoms. There are one shorter (2.70 Å) and one longer (3.10 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAsPd by Materials Project

BaPdAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Pd and six equivalent As atoms to form a mixture of face and edge-sharing BaAs6Pd6 cuboctahedra. All Ba–Pd bond lengths are 3.50 Å. All Ba–As bond lengths are 3.50 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent As atoms. All Pd–As bond lengths are 2.54 Å. As is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAs2Pd by Materials Project

BaPdAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten As3- atoms. There are a spread of Ba–As bond distances ranging from 3.43–3.53 Å. Pd4+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Pd–As bond distances ranging from 2.58–2.63 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Ba2+, one Pd4+, and two equivalent As3- atoms. Both As–As bond lengths are 2.67 Å. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd4+ atoms.

36 MATERIALS SCIENCE↗