Materials Data on CsCrC6 by Materials Project

Abstract

CsCrC6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to twenty-four C+0.67- atoms. All Cs–C bond lengths are 3.71 Å. Cr3+ is bonded in an octahedral geometry to six C+0.67- atoms. There is five shorter (1.95 Å) and one longer (1.96 Å) Cr–C bond length. There are four inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cr3+, and one C+0.67- atom. The C–C bond length is 1.27 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cr3+, and one C+0.67- atom. In the third C+0.67- site, C+0.67- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cr3+, and one C+0.67- atom. The C–C bond length is 1.27 Å. In the fourth C+0.67- site, C+0.67- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cr3+, and one C+0.67- atom.