Materials Data on La7C3I10 by Materials Project

Abstract

La7C3I10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to one C+3.67- and five I1- atoms to form distorted LaCI5 octahedra that share a cornercorner with one LaC2I5 pentagonal bipyramid, edges with three LaCI5 octahedra, and edges with two LaC2I5 pentagonal bipyramids. The La–C bond length is 2.34 Å. There are a spread of La–I bond distances ranging from 3.19–3.53 Å. In the second La3+ site, La3+ is bonded to one C+3.67- and five I1- atoms to form distorted LaCI5 octahedra that share a cornercorner with one LaC2I5 pentagonal bipyramid and edges with three LaCI5 octahedra. The La–C bond length is 2.34 Å. There are a spread of La–I bond distances ranging from 3.21–3.60 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.79–2.81 Å. There are a spread of La–I bond distances ranging from 3.33–3.46 Å. In the fourth La3+ site, La3+ is bonded to one C+3.67- and five I1- atoms to form distorted LaCI5 octahedra that share edges with two LaCI5 octahedra and edges with four LaC2I5 pentagonal bipyramids. The La–C bond length is 2.36 Å. There are a spread of La–I bond distances ranging from 3.23–3.47 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.74–2.82 Å. There are a spread of La–I bond distances ranging from 3.31–3.48 Å. In the sixth La3+ site, La3+ is bonded to two C+3.67- and five I1- atoms to form distorted LaC2I5 pentagonal bipyramids that share a cornercorner with one LaCI5 octahedra, corners with two equivalent LaC2I5 pentagonal bipyramids, edges with three LaCI5 octahedra, an edgeedge with one LaC2I5 pentagonal bipyramid, and a faceface with one LaC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 1°. Both La–C bond lengths are 2.67 Å. There are a spread of La–I bond distances ranging from 3.19–3.55 Å. In the seventh La3+ site, La3+ is bonded to two C+3.67- and five I1- atoms to form distorted LaC2I5 pentagonal bipyramids that share a cornercorner with one LaCI5 octahedra, corners with two equivalent LaC2I5 pentagonal bipyramids, edges with three LaCI5 octahedra, and a faceface with one LaC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.66 Å) and one longer (2.67 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.20–3.52 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five La3+ and one C+3.67- atom. The C–C bond length is 1.41 Å. In the second C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five La3+ and one C+3.67- atom. The C–C bond length is 1.41 Å. In the third C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five La3+ and one C+3.67- atom. There are ten 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 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped 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 3-coordinate geometry to three La3+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.