Materials Data on Hf3P3Pd4 by Materials Project

Abstract

Hf3Pd4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 3.00–3.13 Å. There are a spread of Hf–P bond distances ranging from 2.70–2.73 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to six Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.91–3.06 Å. There are two shorter (2.67 Å) and three longer (2.79 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 6-coordinate geometry to nine Pd and four P atoms. There are a spread of Hf–Pd bond distances ranging from 2.90–3.23 Å. There are two shorter (2.69 Å) and two longer (2.82 Å) Hf–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to six Hf, three Pd, and three P atoms to form distorted PdHf6P3Pd3 cuboctahedra that share corners with five PdHf6P4Pd2 cuboctahedra, edges with four PdHf6P3Pd3 cuboctahedra, and faces with eight PdHf6P3Pd3 cuboctahedra. There are two shorter (2.83 Å) and one longer (2.97 Å) Pd–Pd bond lengths. There are one shorter (2.42 Å) and two longer (2.45 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Hf, two equivalent Pd, and four P atoms to form a mixture of distorted corner, edge, and face-sharing PdHf6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.85 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.63 Å. In the third Pd site, Pd is bonded to five Hf, four Pd, and three P atoms to form a mixture of distorted corner and face-sharing PdHf5P3Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.84 Å. There are a spread of Pd–P bond distances ranging from 2.46–2.56 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to four Hf, five Pd, and three P atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Pd–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Hf and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Hf and four Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to five Hf and four Pd atoms.