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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd3CCl3 by Materials Project

Gd3Cl3C is Corundum-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Gd is bonded to two equivalent C and four equivalent Cl atoms to form a mixture of edge and corner-sharing GdC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. Both Gd–C bond lengths are 2.52 Å. There are two shorter (2.80 Å) and two longer (2.91 Å) Gd–Cl bond lengths. C is bonded to six equivalent Gd atoms to form edge-sharing CGd6 octahedra. Cl is bonded in a rectangular see-saw-like geometry to four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2CCl by Materials Project

Gd2CCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to three equivalent C and three equivalent Cl atoms to form a mixture of corner and edge-sharing GdC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–C bond lengths are 2.50 Å. All Gd–Cl bond lengths are 3.02 Å. C is bonded to six equivalent Gd atoms to form CGd6 octahedra that share corners with six equivalent ClGd6 octahedra, edges with six equivalent CGd6 octahedra, and edges with six equivalent ClGd6 octahedra. The corner-sharing octahedral tilt angles are 14°. Cl is bonded to six equivalent Gd atoms to form distorted ClGd6 octahedra that share corners with six equivalent CGd6 octahedra, edges with six equivalent CGd6 octahedra, and edges with six equivalent ClGd6 octahedra. The corner-sharing octahedral tilt angles are 14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2CCl2 by Materials Project

Gd2CCl2 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Gd2CCl2 sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded to three equivalent C4- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing GdC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–C bond lengths are 2.58 Å. All Gd–Cl bond lengths are 2.80 Å. C4- is bonded to six equivalent Gd3+ atoms to form edge-sharing CGd6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗