Materials Data on Pr6Si4Ni7 by Materials Project

Abstract

Pr6Ni7Si4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to five Ni and four equivalent Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.80–3.53 Å. There are two shorter (3.13 Å) and two longer (3.17 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 8-coordinate geometry to seven Ni and four Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.82–3.46 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.28 Å. In the third Pr site, Pr is bonded to eight Ni and four equivalent Si atoms to form a mixture of distorted edge and face-sharing PrSi4Ni8 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 2.95–3.38 Å. All Pr–Si bond lengths are 3.26 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to six Ni and four Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.84–3.41 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.39 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Pr, one Ni, and three Si atoms. The Ni–Ni bond length is 2.68 Å. There are a spread of Ni–Si bond distances ranging from 2.31–2.36 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr, two equivalent Ni, and one Si atom. There are one shorter (2.52 Å) and one longer (2.56 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 7-coordinate geometry to four Pr, one Ni, and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.38 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to seven Pr and two equivalent Si atoms. Both Ni–Si bond lengths are 2.63 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Pr and four Ni atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Pr and four Ni atoms.