Materials Data on Ga3Te9Pd32 by Materials Project

Abstract

Pd32Ga3Te9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Pd, one Ga, and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.35 Å. The Pd–Ga bond length is 2.63 Å. There are one shorter (2.71 Å) and one longer (2.76 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three Te atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.72–2.80 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.21 Å. There are a spread of Pd–Te bond distances ranging from 2.73–3.33 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.21 Å. There are a spread of Pd–Te bond distances ranging from 2.69–3.30 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd, one Ga, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.15 Å. The Pd–Ga bond length is 2.62 Å. All Pd–Te bond lengths are 2.80 Å. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Pd, one Ga, and three equivalent Te atoms. The Pd–Ga bond length is 2.62 Å. All Pd–Te bond lengths are 2.82 Å. In the seventh Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, one Ga, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.07 Å. The Pd–Ga bond length is 2.66 Å. All Pd–Te bond lengths are 2.80 Å. In the eighth Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Pd, one Ga, and three equivalent Te atoms. The Pd–Ga bond length is 2.66 Å. All Pd–Te bond lengths are 2.79 Å. In the ninth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. There are one shorter (2.76 Å) and three longer (2.89 Å) Pd–Pd bond lengths. There are one shorter (2.59 Å) and three longer (2.85 Å) Pd–Te bond lengths. In the tenth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, one Ga, and three equivalent Te atoms. There are three shorter (2.83 Å) and one longer (2.85 Å) Pd–Pd bond lengths. The Pd–Ga bond length is 2.54 Å. All Pd–Te bond lengths are 2.84 Å. In the eleventh Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. All Pd–Pd bond lengths are 2.90 Å. There are one shorter (2.64 Å) and three longer (2.80 Å) Pd–Te bond lengths. In the twelfth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. All Pd–Pd bond lengths are 2.89 Å. There are one shorter (2.64 Å) and three longer (2.82 Å) Pd–Te bond lengths. In the thirteenth Pd site, Pd is bonded in a 1-coordinate geometry to five Pd, one Ga, and three Te atoms. The Pd–Ga bond length is 2.54 Å. There are a spread of Pd–Te bond distances ranging from 2.73–2.91 Å. In the fourteenth Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd, two Ga, and two Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–3.15 Å. There are one shorter (2.56 Å) and one longer (2.68 Å) Pd–Ga bond lengths. There are one shorter (2.85 Å) and one longer (2.88 Å) Pd–Te bond lengths. In the fifteenth Pd site, Pd is bonded in a 1-coordinate geometry to two Pd, one Ga, and three Te atoms. The Pd–Ga bond length is 2.56 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.94 Å. In the sixteenth Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, two Ga, and two Te atoms. There are one shorter (2.58 Å) and one longer (2.79 Å) Pd–Ga bond lengths. There are one shorter (2.69 Å) and one longer (2.88 Å) Pd–Te bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight Pd atoms. In the third Ga site, Ga is bonded in a body-centered cubic geometry to eight Pd atoms. There are five inequivalent Te sites. In the first Te site, Te is bonded in a distorted q6 geometry to ten Pd atoms. In the second Te site, Te is bonded in a distorted q6 geometry to ten Pd atoms. In the third Te site, Te is bonded in a 10-coordinate geometry to eleven Pd atoms. In the fourth Te site, Te is bonded in a 12-coordinate geometry to eleven Pd atoms. In the fifth Te site, Te is bonded in a 10-coordinate geometry to ten Pd atoms.