Materials Data on Ce2CN3Cl by Materials Project

Ce2CN3Cl crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to four N3- and four equivalent Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.58 Å) Ce–N bond lengths. All Ce–Cl bond lengths are 3.24 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to six N3- and one Cl1- atom. There are two shorter (2.32 Å) and four longer (2.59 Å) Ce–N bond lengths. The Ce–Cl bond length is 3.22 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Ce3+ and one C4+ atom. In the second N3- site, N3- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing NCe4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Ce3+ atoms.