Materials Data on Pr6GaFe13 by Materials Project

Pr6Fe13Ga crystallizes in the tetragonal I4/mcm 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 twelve Fe and one Ga atom. There are a spread of Pr–Fe bond distances ranging from 3.07–3.26 Å. The Pr–Ga bond length is 3.36 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Ga atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.34 Å. Both Pr–Ga bond lengths are 3.35 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr5Fe7 cuboctahedra and faces with twelve FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.54 Å. In the second Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of corner and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.64 Å. In the third Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted corner and face-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.58 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.76 Å. Ga is bonded in a distorted q6 geometry to ten Pr atoms.