Materials Data on La4C5Cl2 by Materials Project

Abstract

La4C5Cl2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first 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 2.50–2.84 Å. There are one shorter (2.99 Å) and one longer (3.03 Å) La–Cl bond lengths. In the second 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 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.14 Å. In the third 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 2.55–2.77 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.16 Å. In the fourth 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 2.53–2.90 Å. The La–Cl bond length is 3.54 Å. In the fifth 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 2.54–2.89 Å. The La–Cl bond length is 3.51 Å. In the sixth 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 2.51–2.84 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) La–Cl bond lengths. In the seventh 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 2.56–2.76 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.16 Å. In the eighth La3+ site, La3+ is bonded to five C2- and three Cl1- atoms to form distorted LaC5Cl3 hexagonal bipyramids that share corners with three CLa5C octahedra and faces with two equivalent LaC5Cl3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–105°. There are a spread of La–C bond distances ranging from 2.46–2.76 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.14 Å. There are ten 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 1.31 Å. In the second C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.33 Å. In the third 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. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. In the fifth C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 21°. In the sixth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.33 Å. In the seventh C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. The C–C bond length is 1.31 Å. In the eighth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. In the ninth C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share a cornercorner with one LaC5Cl3 hexagonal bipyramid, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 21°. In the tenth C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share corners with two equivalent LaC5Cl3 hexagonal bipyramids, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to five La3+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms.