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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe(NCl)2 by Materials Project

Fe(NCl)2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two Fe(NCl)2 ribbons oriented in the (0, 0, 1) direction. Fe2+ is bonded to two equivalent N and four equivalent Cl1- atoms to form edge-sharing FeN2Cl4 octahedra. Both Fe–N bond lengths are 1.68 Å. All Fe–Cl bond lengths are 2.32 Å. N is bonded in a single-bond geometry to one Fe2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNCl3 by Materials Project

(FeCl3)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two ammonia molecules and one FeCl3 ribbon oriented in the (0, 0, 1) direction. In the FeCl3 ribbon, Fe2+ is bonded to six equivalent Cl1- atoms to form face-sharing FeCl6 octahedra. All Fe–Cl bond lengths are 2.25 Å. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeN3Cl5 by Materials Project

FeNCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeNCl4 clusters and four N2Cl clusters. In each FeNCl4 cluster, Fe2+ is bonded in a 5-coordinate geometry to one N1+ and four Cl1- atoms. The Fe–N bond length is 1.52 Å. There are a spread of Fe–Cl bond distances ranging from 2.17–2.22 Å. N1+ is bonded in a single-bond geometry to one Fe2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.51 Å. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(NCl)2 by Materials Project

Fe(NCl)2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two Fe(NCl)2 ribbons oriented in the (0, 0, 1) direction. Fe2+ is bonded to two equivalent N and four equivalent Cl1- atoms to form edge-sharing FeN2Cl4 octahedra. Both Fe–N bond lengths are 1.70 Å. All Fe–Cl bond lengths are 2.31 Å. N is bonded in a single-bond geometry to one Fe2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeN3Cl5 by Materials Project

FeCl4ClN3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetrachloroiron molecules and four ClN3 clusters. In each ClN3 cluster, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.50 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.45 Å. Cl1- is bonded in a trigonal planar geometry to three N1+ atoms.

36 MATERIALS SCIENCE↗