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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrCl2 by Materials Project

CrCl2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.38 Å) and two longer (3.07 Å) Cr–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to three equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCl3 by Materials Project

CrCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrCl3 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Cl1- atoms to form edge-sharing CrCl6 octahedra. All Cr–Cl bond lengths are 2.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCl3 by Materials Project

CrCl3 is Aluminum trichloride-like structured and crystallizes in the trigonal P3_212 space group. The structure is two-dimensional and consists of three CrCl3 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Cl1- atoms to form edge-sharing CrCl6 octahedra. All Cr–Cl bond lengths are 2.36 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCl3 by Materials Project

CrCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CrCl3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to six Cl1- atoms. There are a spread of Cr–Cl bond distances ranging from 2.16–2.76 Å. In the second Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Cl bond distances ranging from 2.32–2.37 Å. In the third Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.32 Å) and four longer (2.37 Å) Cr–Cl bond lengths. In the fourth Cr3+ site, Cr3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.40 Å) Cr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Cr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCl by Materials Project

CrCl is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cr is bonded to four equivalent Cl atoms to form corner-sharing CrCl4 tetrahedra. There are one shorter (2.54 Å) and three longer (2.55 Å) Cr–Cl bond lengths. Cl is bonded to four equivalent Cr atoms to form corner-sharing ClCr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCl3 by Materials Project

CrCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CrCl3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.46 Å) Cr–Cl bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–Cl bond distances ranging from 2.21–2.41 Å. In the third Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.38 Å) and two longer (2.51 Å) Cr–Cl bond lengths. In the fourth Cr3+ site, Cr3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Cr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Cr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Cr3+ atoms.

36 MATERIALS SCIENCE↗