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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe4As10PbO22 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAs2PbO8 by Materials Project

FePbAs2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.54 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pb4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb4+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2As2PbO10 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAs2Pb2O9 by Materials Project

FePb2As2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.09 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.95 Å. In the second Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.81 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Fe2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Fe2+ and one Pb3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+, two Pb3+, and one As5+ atom.

36 MATERIALS SCIENCE↗