Materials Data on Tl2Pd9Pb by Materials Project

Abstract

Pd9Tl2Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are ten inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–2.93 Å. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the second Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.90 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the third Pd site, Pd is bonded to four Pd and four Tl atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four TlPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, and faces with six PdTl2Pd8Pb2 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Pd–Tl bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twenty PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with twelve PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with ten PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. All Pd–Tl bond lengths are 2.93 Å. In the fifth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.93 Å. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. In the sixth Pd site, Pd is bonded to eight Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, corners with eight PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with twenty PdTl2Pd8Pb2 cuboctahedra, a faceface with one TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with thirteen PdTl2Pd8Pb2 cuboctahedra. All Pd–Pb bond lengths are 2.93 Å. In the seventh Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra. All Pd–Tl bond lengths are 2.93 Å. In the eighth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are two shorter (2.90 Å) and four longer (2.93 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the ninth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.93 Å. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. In the tenth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.85 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with eight TlPd12 cuboctahedra, corners with twelve PdPd8Pb4 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with nine PdTl2Pd8Pb2 cuboctahedra. In the second Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent PdTl4Pd4 cuboctahedra, corners with eight TlPd12 cuboctahedra, edges with twenty PdPd8Pb4 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with eight PdTl4Pd8 cuboctahedra. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PdTl4Pd8 cuboctahedra, corners with four equivalent TlPd12 cuboctahedra, corners with four equivalent PbPd12 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with twenty PdTl2Pd8Pb2 cuboctahedra, a faceface with one TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with thirteen PdTl2Pd8Pb2 cuboctahedra.