DOI: 10.17188/1282731
title: Materials Data on As4Pd5Pb by Materials Project

description: Pd5PbAs4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form distorted PdAs5Pb octahedra that share corners with nine PdAs4Pb2 octahedra, edges with three PdAs5Pb octahedra, and faces with two PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. The Pd–Pb bond length is 2.90 Å. There are a spread of Pd–As bond distances ranging from 2.56–2.94 Å. In the second Pd2+ site, Pd2+ is bonded to two Pb2+ and four As3- atoms to form a mixture of edge, face, and corner-sharing PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are one shorter (2.74 Å) and one longer (2.78 Å) Pd–Pb bond lengths. There are a spread of Pd–As bond distances ranging from 2.54–2.69 Å. In the third Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form PdAs5Pb octahedra that share corners with ten PdAs4Pb2 octahedra, edges with three PdAs5Pb octahedra, and a faceface with one PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. The Pd–Pb bond length is 2.90 Å. There are a spread of Pd–As bond distances ranging from 2.58–2.82 Å. In the fourth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to one Pb2+ and five As3- atoms. The Pd–Pb bond length is 2.91 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.91 Å. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to one Pb2+ and five As3- atoms. The Pd–Pb bond length is 2.94 Å. There are a spread of Pd–As bond distances ranging from 2.51–3.00 Å. In the sixth Pd2+ site, Pd2+ is bonded to two Pb2+ and four As3- atoms to form PdAs4Pb2 octahedra that share corners with nine PdAs4Pb2 octahedra, edges with two PdAs5Pb octahedra, and faces with two PdAs5Pb octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are one shorter (2.73 Å) and one longer (2.76 Å) Pd–Pb bond lengths. There are a spread of Pd–As bond distances ranging from 2.53–2.71 Å. In the seventh Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form distorted PdAs5Pb octahedra that share corners with seven PdAs5Pb octahedra, edges with four PdAs5Pb octahedra, and a faceface with one PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. The Pd–Pb bond length is 2.89 Å. There are a spread of Pd–As bond distances ranging from 2.56–2.96 Å. In the eighth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to one Pb2+ and five As3- atoms. The Pd–Pb bond length is 2.93 Å. There are a spread of Pd–As bond distances ranging from 2.51–2.95 Å. In the ninth Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form distorted PdAs5Pb octahedra that share corners with seven PdAs5Pb octahedra, edges with five PdAs5Pb octahedra, and a faceface with one PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. The Pd–Pb bond length is 2.93 Å. There are a spread of Pd–As bond distances ranging from 2.54–2.87 Å. In the tenth Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form a mixture of distorted edge, face, and corner-sharing PdAs5Pb octahedra. The corner-sharing octahedra tilt angles range from 41–58°. The Pd–Pb bond length is 2.86 Å. There are a spread of Pd–As bond distances ranging from 2.56–2.90 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six Pd2+ atoms. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the eighth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms.