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DOE OSTI2020

Materials Data on KC2 by Materials Project

KC2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent C+0.50- atoms to form KC8 hexagonal bipyramids that share corners with eight equivalent CK4C trigonal bipyramids and edges with twelve equivalent KC8 hexagonal bipyramids. There are four shorter (3.06 Å) and four longer (3.13 Å) K–C bond lengths. C+0.50- is bonded to four equivalent K1+ and one C+0.50- atom to form distorted CK4C trigonal bipyramids that share corners with four equivalent KC8 hexagonal bipyramids, corners with sixteen equivalent CK4C trigonal bipyramids, and edges with six equivalent CK4C trigonal bipyramids. The C–C bond length is 1.26 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KC2 by Materials Project

KC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted q4 geometry to ten C+0.50- atoms. There are a spread of K–C bond distances ranging from 3.09–3.17 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a 6-coordinate geometry to five equivalent K1+ and one C+0.50- atom. The C–C bond length is 1.27 Å. In the second C+0.50- site, C+0.50- is bonded to five equivalent K1+ and one C+0.50- atom to form a mixture of distorted corner and edge-sharing CK5C octahedra. The corner-sharing octahedral tilt angles are 21°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KHgC2 by Materials Project

KC2Hg crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Hg sheets oriented in the (0, 0, 1) direction and four KC2 sheets oriented in the (0, 0, 1) direction. In each Hg sheet, Hg1+ is bonded in a trigonal planar geometry to three equivalent Hg1+ atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Hg–Hg bond lengths. In each KC2 sheet, K1+ is bonded in a distorted square co-planar geometry to four equivalent C1- atoms. All K–C bond lengths are 3.21 Å. C1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent C1- atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) C–C bond length.

36 MATERIALS SCIENCE↗