DOI: 10.17188/1311685
title: Materials Data on Gd5(C2Cl)3 by Materials Project

description: Gd5(C2Cl)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine C2- atoms. There are a spread of Gd–C bond distances ranging from 2.36–2.75 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of Gd–C bond distances ranging from 2.38–2.69 Å. Both Gd–Cl bond lengths are 2.84 Å. In the third Gd3+ site, Gd3+ is bonded to five C2- and three Cl1- atoms to form distorted GdC5Cl3 hexagonal bipyramids that share corners with two equivalent GdC5Cl3 hexagonal bipyramids, a cornercorner with one CGd5C octahedra, edges with three GdC5Cl3 hexagonal bipyramids, and faces with three equivalent GdC5Cl3 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Gd–C bond distances ranging from 2.41–2.64 Å. There are two shorter (2.89 Å) and one longer (2.95 Å) Gd–Cl bond lengths. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of Gd–C bond distances ranging from 2.31–2.70 Å. There are two shorter (2.77 Å) and one longer (3.00 Å) Gd–Cl bond lengths. In the fifth Gd3+ site, Gd3+ is bonded to five C2- and three Cl1- atoms to form distorted GdC5Cl3 hexagonal bipyramids that share corners with two equivalent GdC5Cl3 hexagonal bipyramids, a cornercorner with one CGd5C octahedra, edges with three GdC5Cl3 hexagonal bipyramids, and faces with three equivalent GdC5Cl3 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Gd–C bond distances ranging from 2.39–2.64 Å. There are two shorter (2.89 Å) and one longer (3.03 Å) Gd–Cl bond lengths. There are six inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Gd3+ and one C2- atom. The C–C bond length is 1.35 Å. In the second C2- site, C2- is bonded to five Gd3+ and one C2- atom to form distorted CGd5C octahedra that share a cornercorner with one GdC5Cl3 hexagonal bipyramid, corners with two equivalent CGd5C octahedra, and edges with five CGd5C octahedra. The corner-sharing octahedral tilt angles are 19°. The C–C bond length is 1.32 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Gd3+ and one C2- atom. The C–C bond length is 1.36 Å. In the fourth C2- site, C2- is bonded in a 2-coordinate geometry to five Gd3+ and one C2- atom. In the fifth C2- site, C2- is bonded in a 2-coordinate geometry to five Gd3+ and one C2- atom. The C–C bond length is 1.32 Å. In the sixth C2- site, C2- is bonded to five Gd3+ and one C2- atom to form distorted CGd5C octahedra that share a cornercorner with one GdC5Cl3 hexagonal bipyramid, corners with two equivalent CGd5C octahedra, and edges with seven CGd5C octahedra. The corner-sharing octahedral tilt angles are 19°. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Gd3+ atoms.