Materials Data on Fe2As2PbO10 by Materials Project

Abstract

Fe2PbAs2O10 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PbO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Fe–O bond distances ranging from 1.88–2.12 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.55 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.52 Å) and two longer (2.57 Å) Pb–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one PbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom.