Materials Data on BaCeI4 by Materials Project

BaCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ba–I bond distances ranging from 3.54–3.64 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.34–3.41 Å. There are four inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to two equivalent Ba and two equivalent Ce atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to two equivalent Ba and two equivalent Ce atoms. In the third I site, I is bonded to two equivalent Ba and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing IBa2Ce2 tetrahedra. In the fourth I site, I is bonded to two equivalent Ba and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing IBa2Ce2 trigonal pyramids.