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DOE OSTI2020

Materials Data on Sc2BC2 by Materials Project

Sc2BC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc+2.50+ is bonded to five equivalent C4- atoms to form a mixture of corner and edge-sharing ScC5 square pyramids. There are one shorter (2.23 Å) and four longer (2.37 Å) Sc–C bond lengths. B3+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.48 Å. C4- is bonded to five equivalent Sc+2.50+ and one B3+ atom to form a mixture of corner and edge-sharing CSc5B octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(BC)2 by Materials Project

ScB2C2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc2+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Sc–C bond distances ranging from 2.43–2.53 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.55–1.64 Å. In the second B3+ site, B3+ is bonded in a water-like geometry to two C4- atoms. There is one shorter (1.55 Å) and one longer (1.62 Å) B–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 3-coordinate geometry to four equivalent Sc2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a 2-coordinate geometry to two equivalent Sc2+, two B3+, and one C4- atom. The C–C bond length is 1.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScB2C by Materials Project

ScB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Sc–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) B–C bond length. In the second B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.57 Å. C3- is bonded in a 7-coordinate geometry to four equivalent Sc3+ and three B atoms.

36 MATERIALS SCIENCE↗