Materials Data on ThFe5P3 by Materials Project
ThFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to ten Fe and six P atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.17 Å. There are a spread of Th–P bond distances ranging from 2.88–2.95 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.31–2.35 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.57 Å. In the third Fe site, Fe is bonded to three equivalent Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.31–2.40 Å. In the fourth Fe site, Fe is bonded to three equivalent Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.37 Å. In the fifth Fe site, Fe is bonded to one Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeThP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms.