Materials Data on Zr5P7Pd9 by Materials Project

Abstract

Zr5Pd9P7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.99–3.12 Å. There are a spread of Zr–P bond distances ranging from 2.62–2.84 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are two shorter (3.01 Å) and four longer (3.03 Å) Zr–Pd bond lengths. There are one shorter (2.62 Å) and four longer (2.73 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.27 Å. There are three shorter (2.74 Å) and two longer (2.78 Å) Zr–P bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three Zr, three Pd, and three P atoms. There are one shorter (2.89 Å) and two longer (3.00 Å) Pd–Pd bond lengths. There are two shorter (2.53 Å) and one longer (2.56 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Zr, two equivalent Pd, and four P atoms to form distorted PdZr6P4Pd2 cuboctahedra that share corners with eight PdZr5P4Pd3 cuboctahedra and faces with four PdZr6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.47 Å) and two longer (2.51 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded to five Zr, three Pd, and four P atoms to form distorted PdZr5P4Pd3 cuboctahedra that share corners with six PdZr6P4Pd2 cuboctahedra, edges with two equivalent PdZr4P4Pd4 cuboctahedra, and faces with eight PdZr5P4Pd3 cuboctahedra. Both Pd–Pd bond lengths are 2.87 Å. There are a spread of Pd–P bond distances ranging from 2.49–2.55 Å. In the fourth Pd site, Pd is bonded to four Zr, four Pd, and four P atoms to form distorted PdZr4P4Pd4 cuboctahedra that share corners with four PdZr6P4Pd2 cuboctahedra, edges with two equivalent PdZr5P4Pd3 cuboctahedra, and faces with seven PdZr6P4Pd2 cuboctahedra. There are a spread of Pd–P bond distances ranging from 2.46–2.70 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Zr, one Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.41–2.62 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Zr and six Pd atoms. In the second P site, P is bonded in a 3-coordinate geometry to three Zr and six Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Zr and five Pd atoms. In the fourth P site, P is bonded in a 7-coordinate geometry to four Zr and three Pd atoms.