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DOE OSTI2020

Materials Data on FeSb(ClO)8 by Materials Project

FeCl2(O)4Sb(OCl3)2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; one FeCl2(O)4 cluster; and one Sb(OCl3)2 ribbon oriented in the (1, 0, 0) direction. In the FeCl2(O)4 cluster, Fe is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.14 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the Sb(OCl3)2 ribbon, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.36–2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one O and two Cl atoms. The O–O bond length is 2.01 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted L-shaped geometry to one O and one Cl atom. The O–Cl bond length is 2.45 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a distorted single-bond geometry to one Sb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb(ClO)8 by Materials Project

FeCl2(O)4SbCl6(O2)2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one dichloroiron;tetrahydrate molecule, four water molecules, and one SbCl6 cluster. In the SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.36 Å) and four longer (2.44 Å) Sb–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Sb10(Cl4O9)2 by Materials Project

Fe7Sb10(O9Cl4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe7Sb10(O9Cl4)2 sheet oriented in the (1, 1, 0) direction. there are four inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing FeCl3O3 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. There are a spread of Fe–Cl bond distances ranging from 2.51–2.70 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. There are one shorter (2.52 Å) and one longer (2.96 Å) Fe–Cl bond lengths. In the third Fe+2.86+ site, Fe+2.86+ is bonded to four O2- and two Cl1- atoms to form distorted edge-sharing FeCl2O4 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. There are one shorter (2.67 Å) and one longer (2.68 Å) Fe–Cl bond lengths. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.94 Å. There are two shorter (2.61 Å) and two longer (2.84 Å) Fe–Cl bond lengths. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the second Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.19 Å. In the third Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the fourth Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.24 Å. In the fifth Sb+2.40+ site, Sb+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two equivalent Sb+2.40+ atoms. In the third O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of distorted edge and corner-sharing OFe3Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe+2.86+ and two Sb+2.40+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe+2.86+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Fe+2.86+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Fe+2.86+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms.

36 MATERIALS SCIENCE↗