Materials Data on Ca3C3Cl2 by Materials Project

Abstract

Ca3C3Cl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three equivalent C+1.33- and three Cl1- atoms to form a mixture of corner and edge-sharing CaC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. There are one shorter (2.49 Å) and two longer (2.59 Å) Ca–C bond lengths. There are one shorter (2.79 Å) and two longer (2.95 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to six C+1.33- and four Cl1- atoms. There are two shorter (2.53 Å) and four longer (2.79 Å) Ca–C bond lengths. There are two shorter (2.80 Å) and two longer (3.32 Å) Ca–Cl bond lengths. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 6-coordinate geometry to five Ca2+ and one C+1.33- atom. The C–C bond length is 1.33 Å. In the second C+1.33- site, C+1.33- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent C+1.33- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ca2+ atoms to form ClCa4 tetrahedra that share corners with two equivalent ClCa4 tetrahedra and edges with four equivalent ClCa6 octahedra. In the second Cl1- site, Cl1- is bonded to six Ca2+ atoms to form distorted ClCa6 octahedra that share corners with two equivalent ClCa6 octahedra, edges with two equivalent ClCa6 octahedra, and edges with four equivalent ClCa4 tetrahedra. The corner-sharing octahedral tilt angles are 59°.