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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeCl4 by Materials Project

FeCl4 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two FeCl4 ribbons oriented in the (1, 0, 0) direction. Fe is bonded to six Cl atoms to form edge-sharing FeCl6 octahedra. There are two shorter (2.17 Å) and four longer (2.31 Å) Fe–Cl bond lengths. 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 an L-shaped geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSeCl7 by Materials Project

FeSeCl7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeSeCl7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three SeCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–Cl bond distances ranging from 2.16–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three SeCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–Cl bond distances ranging from 2.17–2.23 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Se–Cl bond distances ranging from 2.18–2.97 Å. In the second Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Se–Cl bond distances ranging from 2.18–2.95 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeTeCl7 by Materials Project

FeTeCl7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeTeCl7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three TeCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–Cl bond distances ranging from 2.15–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–Cl bond distances ranging from 2.15–2.24 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.34–3.07 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.34–3.01 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Te4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeCl4 by Materials Project

LiFeCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with two equivalent FeCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with two equivalent FeCl4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–Cl bond distances ranging from 2.49–2.89 Å. Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with two equivalent LiCl6 octahedra and edges with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–Cl bond distances ranging from 2.20–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSCl7 by Materials Project

FeCl4SCl3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two FeCl4 clusters and four SCl3 clusters. In each FeCl4 cluster, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.22–2.50 Å. In the second Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.21–2.50 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In each SCl3 cluster, S4+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.01–2.04 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH12C2(NCl2)2 by Materials Project

(CH3NH3)2FeCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two FeCl4 sheets oriented in the (0, 0, 1) direction. In each FeCl4 sheet, Fe3+ is bonded to six Cl1- atoms to form corner-sharing FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Fe–Cl bond distances ranging from 2.39–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH12C2(NCl2)2 by Materials Project

(CH3NH3)2FeCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two FeCl4 sheets oriented in the (0, 0, 1) direction. In each FeCl4 sheet, Fe3+ is bonded to six Cl1- atoms to form corner-sharing FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–Cl bond distances ranging from 2.39–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSe2NCl6 by Materials Project

(FeCl4)2N2(SeCl)4 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight chloroselenurane molecules, and four tetrachloroiron molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3H6C6(N3Cl4)2 by Materials Project

(FeCl4)2Fe(NCH)6 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two tetrachloroiron molecules and one Fe(NCH)6 cluster. In the Fe(NCH)6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Fe–N bond lengths are 1.90 Å. C+1.83+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.09 Å. N3- is bonded in a linear geometry to one Fe3+ and one C+1.83+ atom. H1+ is bonded in a single-bond geometry to one C+1.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCl3 by Materials Project

FeCl3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two FeCl3 ribbons oriented in the (1, 0, 0) direction. Fe3+ is bonded to four Cl1- atoms to form corner-sharing FeCl4 tetrahedra. There are a spread of Fe–Cl bond distances ranging from 2.14–2.36 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom.

36 MATERIALS SCIENCE↗