Materials Data on Pr2Ga7Ni by Materials Project

Abstract

Pr2NiGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Pr–Ni bond lengths are 3.35 Å. There are a spread of Pr–Ga bond distances ranging from 3.17–3.32 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.23–3.55 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.32 Å) and four longer (2.39 Å) Ni–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four Pr, two equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded to four Pr and eight Ga atoms to form a mixture of distorted corner and face-sharing GaPr4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.58–3.04 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. The Ga–Ga bond length is 2.48 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Pr, one Ni, and four equivalent Ga atoms.