DOE OSTI2020
Pd13Ga5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Ga atoms. There are two shorter (2.56 Å) and two longer (2.77 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to one Pd and five Ga atoms. The Pd–Pd bond length is 2.77 Å. There are a spread of Pd–Ga bond distances ranging from 2.63–2.93 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Pd and four Ga atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–2.87 Å. There are a spread of Pd–Ga bond distances ranging from 2.61–2.70 Å. In the fourth Pd site, Pd is bonded to ten Pd and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing PdGa2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.79–2.84 Å. Both Pd–Ga bond lengths are 2.73 Å. In the fifth Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Pd and four Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.54–2.98 Å. In the sixth Pd site, Pd is bonded in a 3-coordinate geometry to three Ga atoms. There are two shorter (2.58 Å) and one longer (2.71 Å) Pd–Ga bond lengths. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to four Ga atoms. There are two shorter (2.56 Å) and two longer (2.91 Å) Pd–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms.