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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2CCl2 by Materials Project

Sc2CCl2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sc2CCl2 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to three equivalent C4- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing ScC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–C bond lengths are 2.34 Å. All Sc–Cl bond lengths are 2.60 Å. C4- is bonded to six equivalent Sc3+ atoms to form edge-sharing CSc6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7(CCl5)2 by Materials Project

Sc7(CCl5)2 is Calaverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sc+2.57+ sites. In the first Sc+2.57+ site, Sc+2.57+ is bonded to three equivalent C4- and three Cl1- atoms to form ScC3Cl3 octahedra that share corners with three ScC2Cl4 octahedra and edges with nine ScC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are one shorter (2.34 Å) and two longer (2.40 Å) Sc–C bond lengths. There are two shorter (2.64 Å) and one longer (2.70 Å) Sc–Cl bond lengths. In the second Sc+2.57+ site, Sc+2.57+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of edge and corner-sharing ScC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 6–44°. Both Sc–C bond lengths are 2.30 Å. There are a spread of Sc–Cl bond distances ranging from 2.51–2.72 Å. In the third Sc+2.57+ site, Sc+2.57+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 7–46°. The Sc–C bond length is 2.17 Å. There are a spread of Sc–Cl bond distances ranging from 2.52–3.04 Å. In the fourth Sc+2.57+ site, Sc+2.57+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScC2Cl4 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (2.54 Å) and two longer (2.59 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.57+ atoms to form edge-sharing CSc6 octahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Sc+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.57+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5CCl8 by Materials Project

Sc5CCl8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Sc–C bond length is 2.22 Å. There are four shorter (2.55 Å) and one longer (2.99 Å) Sc–Cl bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to two equivalent C4- and four Cl1- atoms to form ScC2Cl4 octahedra that share corners with four ScC2Cl4 octahedra and edges with seven ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Sc–C bond lengths are 2.34 Å. There are two shorter (2.60 Å) and two longer (2.71 Å) Sc–Cl bond lengths. In the third Sc+2.40+ site, Sc+2.40+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScCCl5 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are four shorter (2.54 Å) and two longer (2.58 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.40+ atoms to form edge-sharing CSc6 octahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.40+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.40+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.40+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.40+ atoms.

36 MATERIALS SCIENCE↗