Materials Data on Fe3P3H12C2N2O13F2 by Materials Project
(Fe3(PO4)3F2)2(CH3NH3)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight methylammonium molecules, four water molecules, and one Fe3(PO4)3F2 framework. In the Fe3(PO4)3F2 framework, there are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with four PO4 tetrahedra and corners with two FeO4F trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. Both Fe–F bond lengths are 2.03 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share a cornercorner with one FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.89–2.03 Å. The Fe–F bond length is 2.05 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share a cornercorner with one FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. The Fe–F bond length is 2.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4F2 octahedra and corners with three FeO4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4F2 octahedra and corners with two FeO4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4F2 octahedra and corners with three FeO4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Fe+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe+2.33+ atoms.