Materials Data on PrGa4Os by Materials Project

Abstract

PrOsGa4 crystallizes in the orthorhombic Pmma 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 Os and twelve Ga atoms. All Pr–Os bond lengths are 3.53 Å. There are a spread of Pr–Ga bond distances ranging from 3.05–3.47 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.08–3.53 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.61–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Pr and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.68 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three Pr, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two Pr, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.77 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four Pr, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.78 Å. In the sixth Ga site, Ga is bonded to six Pr and six Ga atoms to form face-sharing GaPr6Ga6 cuboctahedra.