Materials Data on La4C5Cl2 by Materials Project

Abstract

La4C5Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five C2- and three Cl1- atoms to form distorted LaC5Cl3 hexagonal bipyramids that share corners with three equivalent CLa5C octahedra, edges with two equivalent LaC5Cl3 hexagonal bipyramids, and faces with two equivalent LaC5Cl3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–105°. There are a spread of La–C bond distances ranging from 2.47–2.76 Å. There are two shorter (3.02 Å) and one longer (3.14 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.51–2.82 Å. Both La–Cl bond lengths are 3.00 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.53–2.88 Å. The La–Cl bond length is 3.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.55–2.75 Å. There are two shorter (3.03 Å) and one longer (3.16 Å) La–Cl bond lengths. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.32 Å. In the second C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share corners with three equivalent LaC5Cl3 hexagonal bipyramids, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. The C–C bond length is 1.32 Å. In the third C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted corner and edge-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. In the fourth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. In the fifth C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.