Materials Data on InAs4Pd15 by Materials Project

Abstract

Pd15InAs4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four equivalent As atoms. There are three shorter (2.72 Å) and one longer (2.74 Å) Pd–Pd bond lengths. There are one shorter (2.69 Å) and three longer (2.74 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Pd, one In, and three equivalent As atoms. There are one shorter (2.71 Å) and three longer (2.79 Å) Pd–Pd bond lengths. The Pd–In bond length is 2.83 Å. All Pd–As bond lengths are 2.72 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four As atoms. There are three shorter (2.71 Å) and one longer (2.76 Å) Pd–Pd bond lengths. There are one shorter (2.68 Å) and three longer (2.74 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four equivalent As atoms. There are three shorter (2.72 Å) and one longer (2.74 Å) Pd–Pd bond lengths. There are one shorter (2.69 Å) and three longer (2.74 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, three equivalent In, and one As atom. There are three shorter (2.66 Å) and one longer (2.81 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.78 Å. The Pd–As bond length is 2.65 Å. In the sixth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four As atoms. There are three shorter (2.77 Å) and one longer (2.78 Å) Pd–Pd bond lengths. There are three shorter (2.70 Å) and one longer (2.81 Å) Pd–As bond lengths. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent In atoms. All Pd–In bond lengths are 3.11 Å. In the eighth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd and six As atoms. There are three shorter (3.14 Å) and three longer (3.16 Å) Pd–As bond lengths. In the ninth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. There are two inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eleven Pd atoms. In the second As site, As is bonded in a distorted body-centered cubic geometry to eleven Pd atoms.