Materials Data on Pr6InFe13 by Materials Project

Pr6Fe13In 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 5-coordinate geometry to twelve Fe and one In atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.29 Å. The Pr–In bond length is 3.47 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent In atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.38 Å. Both Pr–In bond lengths are 3.42 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the second 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 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth 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 two shorter (2.53 Å) and one longer (2.56 Å) Fe–Fe bond lengths. In is bonded in a distorted q6 geometry to ten Pr atoms.