Materials Data on Ce4C2Br5 by Materials Project
Ce4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Ce4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded to one C4- and four equivalent Br1- atoms to form distorted CeCBr4 square pyramids that share edges with four equivalent CeC4Br4 hexagonal bipyramids and edges with two equivalent CeCBr4 square pyramids. The Ce–C bond length is 2.27 Å. All Ce–Br bond lengths are 3.01 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to four equivalent C4- and four Br1- atoms to form distorted CeC4Br4 hexagonal bipyramids that share corners with two equivalent CeC4Br4 hexagonal bipyramids, edges with three equivalent CeC4Br4 hexagonal bipyramids, edges with four equivalent CeCBr4 square pyramids, and faces with three equivalent CeC4Br4 hexagonal bipyramids. All Ce–C bond lengths are 2.65 Å. There are two shorter (3.06 Å) and two longer (3.16 Å) Ce–Br bond lengths. C4- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C4- atom. The C–C bond length is 1.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ce+3.25+ atoms.