Materials Data on La4CI6N by Materials Project

Abstract

La4CNI6 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent I1- atoms. Both La–N bond lengths are 2.35 Å. All La–I bond lengths are 3.53 Å. In the second La3+ site, La3+ is bonded in a distorted octahedral geometry to one C3- and five I1- atoms. The La–C bond length is 2.37 Å. There are four shorter (3.26 Å) and one longer (3.54 Å) La–I bond lengths. In the third La3+ site, La3+ is bonded in a distorted single-bond geometry to two equivalent C3-, one N3-, and four I1- atoms. Both La–C bond lengths are 2.72 Å. The La–N bond length is 2.35 Å. There are a spread of La–I bond distances ranging from 3.24–3.45 Å. C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. The C–C bond length is 1.42 Å. N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a trigonal planar geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.