Materials Data on La12C6I17 by Materials Project
La12C6I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four C+3.17- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.75–2.91 Å. There are two shorter (3.34 Å) and two longer (3.37 Å) La–I bond lengths. In the second La3+ site, La3+ is bonded to one C+3.17- and five I1- atoms to form distorted LaCI5 octahedra that share a cornercorner with one LaCI5 octahedra and edges with two equivalent LaC4I4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. The La–C bond length is 2.35 Å. There are a spread of La–I bond distances ranging from 3.21–3.45 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to three C+3.17- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.41–2.79 Å. There are a spread of La–I bond distances ranging from 3.29–3.45 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to two C+3.17- and four I1- atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.09–3.31 Å. In the fifth La3+ site, La3+ is bonded to four C+3.17- and four I1- atoms to form distorted LaC4I4 hexagonal bipyramids that share a cornercorner with one LaC4I4 hexagonal bipyramid, an edgeedge with one LaC4I4 hexagonal bipyramid, and edges with four LaCI5 octahedra. There are a spread of La–C bond distances ranging from 2.70–2.92 Å. There are a spread of La–I bond distances ranging from 3.21–3.76 Å. In the sixth La3+ site, La3+ is bonded to one C+3.17- and five I1- atoms to form distorted LaCI5 octahedra that share corners with two LaCI5 octahedra, edges with two equivalent LaC4I4 hexagonal bipyramids, and an edgeedge with one LaCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The La–C bond length is 2.37 Å. There are a spread of La–I bond distances ranging from 3.19–3.41 Å. There are three inequivalent C+3.17- sites. In the first C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five La3+ and one C+3.17- atom. The C–C bond length is 1.41 Å. In the second C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five La3+ and one C+3.17- atom. The C–C bond length is 1.40 Å. In the third C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five La3+ and one C+3.17- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped 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 2-coordinate geometry to two La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three 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 in a 3-coordinate geometry to three La3+ atoms. 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 distorted rectangular see-saw-like geometry to four La3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms.