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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SiPd2 by Materials Project

Pd2Si crystallizes in the hexagonal P-62m space group. The structure is two-dimensional and consists of one Pd3Si ribbon oriented in the (0, 0, 1) direction and one Pd3Si2 sheet oriented in the (0, 0, 1) direction. In the Pd3Si ribbon, Pd2+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms. Both Pd–Si bond lengths are 2.39 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Pd2+ atoms. In the Pd3Si2 sheet, Pd2+ is bonded in a bent 150 degrees geometry to two equivalent Si4- atoms. Both Pd–Si bond lengths are 2.37 Å. Si4- is bonded in a distorted trigonal planar geometry to three equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPd2 by Materials Project

Pd2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten equivalent PdSi4 tetrahedra, corners with six equivalent PdSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent PdSi5 trigonal bipyramids. There are two shorter (2.43 Å) and two longer (2.47 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six equivalent PdSi4 tetrahedra, corners with ten equivalent PdSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent PdSi5 trigonal bipyramids. There are one shorter (2.58 Å) and four longer (2.67 Å) Pd–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Pd2+ atoms.

36 MATERIALS SCIENCE↗