Materials Data on Cs2CrCl4 by Materials Project
Cs2CrCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.65 Å. Cr2+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.45 Å) and four longer (2.58 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Cr2+ atom to form distorted ClCs5Cr octahedra that share corners with seventeen ClCs5Cr octahedra, edges with eight equivalent ClCs5Cr octahedra, and faces with four equivalent ClCs4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two equivalent Cr2+ atoms to form distorted ClCs4Cr2 octahedra that share corners with fourteen ClCs5Cr octahedra, edges with two equivalent ClCs4Cr2 octahedra, and faces with eight ClCs5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–58°.