Materials Data on Fe3PH6PbSO14 by Materials Project
Fe3PbPH6SO14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one SO4 tetrahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with three equivalent PO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and faces with six equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom.