Materials Data on Si2NiPd by Materials Project

PdNiSi2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Pd4+ is bonded to six Si4- atoms to form distorted PdSi6 pentagonal pyramids that share corners with eight equivalent NiSi6 octahedra, corners with four equivalent PdSi6 pentagonal pyramids, edges with four equivalent NiSi6 octahedra, edges with two equivalent PdSi6 pentagonal pyramids, and faces with two equivalent PdSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Pd–Si bond distances ranging from 2.42–2.64 Å. Ni4+ is bonded to six Si4- atoms to form distorted NiSi6 octahedra that share corners with four equivalent NiSi6 octahedra, corners with eight equivalent PdSi6 pentagonal pyramids, edges with two equivalent NiSi6 octahedra, edges with four equivalent PdSi6 pentagonal pyramids, and faces with two equivalent NiSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ni–Si bond distances ranging from 2.32–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 6-coordinate geometry to four equivalent Pd4+, two equivalent Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.73 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to two equivalent Pd4+, four equivalent Ni4+, and two equivalent Si4- atoms.