Materials Data on La5C2I9 by Materials Project
La5C2I9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to two C3- and five I1- atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.31–3.46 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C3- and six I1- atoms. The La–C bond length is 2.37 Å. There are a spread of La–I bond distances ranging from 3.19–3.68 Å. In the third La3+ site, La3+ is bonded to two C3- and six I1- atoms to form distorted edge-sharing LaC2I6 hexagonal bipyramids. There are one shorter (2.46 Å) and one longer (2.51 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.61 Å. In the fourth La3+ site, La3+ is bonded in a distorted single-bond geometry to one C3- and five I1- atoms. The La–C bond length is 2.34 Å. There are a spread of La–I bond distances ranging from 3.24–3.55 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six I1- atoms. There are one shorter (2.49 Å) and one longer (2.55 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.35–3.48 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.47 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are nine 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 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the sixth I1- site, I1- is bonded to four La3+ atoms to form distorted edge-sharing ILa4 tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two La3+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.