Materials Data on Pr5In11Ni6 by Materials Project

Abstract

Pr5Ni6In11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.84 Å) and two longer (3.16 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.21–3.49 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight equivalent Ni and ten In atoms. All Pr–Ni bond lengths are 3.18 Å. There are a spread of Pr–In bond distances ranging from 3.28–3.58 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.72 Å. There are a spread of Ni–In bond distances ranging from 2.57–2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.35 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.79 Å. There are five inequivalent In sites. In the first In site, In is bonded in a distorted water-like geometry to four Pr, two equivalent Ni, and six In atoms. There are two shorter (3.01 Å) and four longer (3.13 Å) In–In bond lengths. In the second In site, In is bonded to five Pr, five Ni, and two equivalent In atoms to form a mixture of distorted corner and face-sharing InPr5In2Ni5 cuboctahedra. Both In–In bond lengths are 2.96 Å. In the third In site, In is bonded in a 12-coordinate geometry to five Pr, two equivalent Ni, and five In atoms. There are one shorter (3.10 Å) and one longer (3.22 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to four equivalent Pr, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.18 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Ni, and four equivalent In atoms.