Materials Data on Ca4Ni3C5 by Materials Project

Abstract

Ca4Ni3C5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five C+2.80- atoms. There are a spread of Ca–C bond distances ranging from 2.55–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five C+2.80- atoms. There are a spread of Ca–C bond distances ranging from 2.56–2.78 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a linear geometry to two C+2.80- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Ni–C bond length. In the second Ni2+ site, Ni2+ is bonded in a linear geometry to two equivalent C+2.80- atoms. Both Ni–C bond lengths are 1.88 Å. There are three inequivalent C+2.80- sites. In the first C+2.80- site, C+2.80- is bonded in a 6-coordinate geometry to four Ca2+, one Ni2+, and one C+2.80- atom. The C–C bond length is 1.30 Å. In the second C+2.80- site, C+2.80- is bonded to two equivalent Ca2+ and four Ni2+ atoms to form corner-sharing CCa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third C+2.80- site, C+2.80- is bonded to five Ca2+ and one C+2.80- atom to form distorted CCa5C octahedra that share corners with two equivalent CCa2Ni4 octahedra and edges with four equivalent CCa5C octahedra. The corner-sharing octahedral tilt angles are 64°.