Materials Data on Fe7Sb3P3(BrO6)3 by Materials Project

Abstract

Fe7Sb3P3(O6Br)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one Br1- atom to form distorted FeBrO5 octahedra that share corners with three PO4 tetrahedra and edges with three FeBrO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.28 Å. The Fe–Br bond length is 2.62 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- and one Br1- atom to form distorted FeBrO5 octahedra that share corners with three equivalent PO4 tetrahedra and edges with three FeBrO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. The Fe–Br bond length is 2.64 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- and one Br1- atom to form distorted FeBrO5 octahedra that share corners with three PO4 tetrahedra and edges with three FeBrO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.28 Å. The Fe–Br bond length is 2.61 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are two shorter (2.12 Å) and four longer (2.13 Å) Fe–O bond lengths. There are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.15 Å) Sb–O bond lengths. In the second Sb1+ site, Sb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.17 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight FeBrO5 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There is three shorter (1.55 Å) and one longer (1.58 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 eight FeBrO5 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Fe3+ and two equivalent Sb1+ atoms to form a mixture of edge and corner-sharing OFe2Sb2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Sb1+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Fe3+ and two equivalent Sb1+ atoms to form a mixture of edge and corner-sharing OFe2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Fe3+ atoms.