Materials Data on Rb2Cr(ICl)2 by Materials Project

Abstract

Rb2CrCl2I2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five equivalent I1- and four equivalent Cl1- atoms. There are four shorter (3.78 Å) and one longer (3.91 Å) Rb–I bond lengths. There are two shorter (3.49 Å) and two longer (3.50 Å) Rb–Cl bond lengths. Cr2+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form corner-sharing CrI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–I bond lengths are 2.79 Å. There are two shorter (2.42 Å) and two longer (2.87 Å) Cr–Cl bond lengths. I1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cr2+ atom. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cr2+ atoms.