DOI: 10.17188/1689265
title: Materials Data on Tl4Pd15Pb by Materials Project

description: Pd15Tl4Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with twelve PdPd8Pb4 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen equivalent PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Pb bond lengths are 2.90 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdPd8Pb4 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdPd8Pb4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.91 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.90 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd8 cuboctahedra, edges with eight TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. In the fourth 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 PdPd8Pb4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdPd8Pb4 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. Both Pd–Tl bond lengths are 2.91 Å. Both Pd–Pb bond lengths are 2.90 Å. In the fifth Pd site, Pd is bonded to eight Pd and four Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with eight TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. In the sixth Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl 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 four equivalent PbPd12 cuboctahedra, corners with eight TlPd12 cuboctahedra, edges with twenty-four PdTl2Pd8Pb2 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra. In the second Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with twelve TlPd12 cuboctahedra, edges with twenty-four PdTl4Pd8 cuboctahedra, faces with six TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent TlPd12 cuboctahedra, edges with twenty-four PdTl2Pd8Pb2 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with twelve PdTl2Pd8Pb2 cuboctahedra.