Materials Data on La3CI5 by Materials Project

Abstract

La3CI5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to one C4- and five I1- atoms to form distorted LaCI5 octahedra that share a cornercorner with one LaC2I5 pentagonal bipyramid, an edgeedge with one LaCI5 octahedra, and edges with six LaC2I5 pentagonal bipyramids. The La–C bond length is 2.37 Å. There are a spread of La–I bond distances ranging from 3.14–3.48 Å. In the second La3+ site, La3+ is bonded to two equivalent C4- and five I1- atoms to form distorted LaC2I5 pentagonal bipyramids that share corners with two equivalent LaC2I5 pentagonal bipyramids, edges with three equivalent LaCI5 octahedra, edges with two equivalent LaC2I5 pentagonal bipyramids, and faces with two equivalent LaC2I5 pentagonal bipyramids. There are one shorter (2.70 Å) and one longer (2.73 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.18–3.55 Å. In the third La3+ site, La3+ is bonded to two equivalent C4- 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 equivalent LaCI5 octahedra, edges with two equivalent LaC2I5 pentagonal bipyramids, and faces with two equivalent LaC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are one shorter (2.69 Å) and one longer (2.71 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.21–3.55 Å. C4- is bonded in a 6-coordinate geometry to five La3+ and one C4- atom. The C–C bond length is 1.41 Å. There are five 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 L-shaped geometry to two La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.