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DOE OSTI · 1699791

Materials Data on CaC6 by Materials Project

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Abstract

CaC6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one C ribbon oriented in the (0, 1, 0) direction and one CaC2 sheet oriented in the (0, 0, 1) direction. In the C ribbon, C+0.33- is bonded in a linear geometry to two equivalent C+0.33- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–C bond length. In the CaC2 sheet, Ca2+ is bonded in a square co-planar geometry to four equivalent C+0.33- atoms. There are two shorter (2.57 Å) and two longer (2.70 Å) Ca–C bond lengths. C+0.33- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one C+0.33- atom. The C–C bond length is 1.27 Å.

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36 MATERIALS SCIENCEC-CaCaC6crystal structure

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2019-01-12. Materials Data on CaC6 by Materials Project. https://doi.org/10.17188/1699791

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