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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsC8 by Materials Project

CsC8 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve C+0.12- atoms to form face-sharing CsC12 cuboctahedra. All Cs–C bond lengths are 3.38 Å. There are five inequivalent C+0.12- sites. In the first C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.12- atoms. All C–C bond lengths are 1.44 Å. In the second C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.12- atoms. Both C–C bond lengths are 1.44 Å. In the third C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.12- atoms. The C–C bond length is 1.44 Å. In the fourth C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.12- atoms. All C–C bond lengths are 1.44 Å. In the fifth C+0.12- site, C+0.12- is bonded in a trigonal planar geometry to three C+0.12- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsC by Materials Project

CCs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to five C atoms to form distorted edge-sharing CsC5 square pyramids. There are a spread of Cs–C bond distances ranging from 3.33–3.53 Å. In the second Cs site, Cs is bonded in a 4-coordinate geometry to seven C atoms. There are a spread of Cs–C bond distances ranging from 3.31–3.59 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Cs and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a 7-coordinate geometry to six Cs and one C atom.

36 MATERIALS SCIENCE↗