Materials Data on Fe4As10PbO22 by Materials Project

Abstract

PbFe4(As5O11)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PbFe4(As5O11)2 sheet oriented in the (1, 0, 1) direction. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.11 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.05 Å. There are ten inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.87 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.83 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) As–O bond length. In the fifth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the sixth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the seventh As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.83 Å) As–O bond length. In the eighth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.84 Å. In the ninth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All As–O bond lengths are 1.82 Å. In the tenth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.87 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+, one Pb2+, and one As3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+, one Pb2+, and one As3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+, one Pb2+, and one As3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one As3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two As3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one As3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two As3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one As3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.