Materials Data on La4C2I5 by Materials Project

La4C2I5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four equivalent C+3.50- and four I1- atoms. All La–C bond lengths are 2.78 Å. There are a spread of La–I bond distances ranging from 3.27–3.49 Å. In the second La3+ site, La3+ is bonded to one C+3.50- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.33 Å. There are a spread of La–I bond distances ranging from 3.22–3.68 Å. C+3.50- is bonded in a 2-coordinate geometry to five La3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent La3+ atoms. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.