Materials Data on Fe7(PO5)4 by Materials Project
Fe7(PO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. In the third Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the fifth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the sixth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.22 Å. In the seventh Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.11 Å) and two longer (2.18 Å) Fe–O bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe+2.86+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe+2.86+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe+2.86+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe+2.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom.