Materials Data on PrInNi by Materials Project

Abstract

PrNiIn is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Ni and six In atoms to form a mixture of edge and face-sharing PrIn6Ni6 cuboctahedra. There are four shorter (3.24 Å) and two longer (3.34 Å) Pr–Ni bond lengths. There are two shorter (3.26 Å) and four longer (3.27 Å) Pr–In bond lengths. In the second Pr site, Pr is bonded to six Ni and six In atoms to form a mixture of edge and face-sharing PrIn6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.24–3.29 Å. There are two shorter (3.26 Å) and four longer (3.28 Å) Pr–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three In atoms. All Ni–In bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three In atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Pr and three Ni atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Pr and three Ni atoms.