DOE OSTI2020
ZrRuP crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five P atoms. There are two shorter (2.92 Å) and four longer (3.02 Å) Zr–Ru bond lengths. There are one shorter (2.69 Å) and four longer (2.73 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five P atoms. There are two shorter (2.93 Å) and four longer (3.01 Å) Zr–Ru bond lengths. There are a spread of Zr–P bond distances ranging from 2.71–2.73 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six Zr, two equivalent Ru, and four P atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6P4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.76 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Ru–P bond lengths. In the second Ru site, Ru is bonded to six Zr, two Ru, and four P atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6P4Ru2 cuboctahedra. The Ru–Ru bond length is 2.76 Å. There are two shorter (2.46 Å) and two longer (2.52 Å) Ru–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Zr and three Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Zr and six Ru atoms.