DOI: 10.17188/1733113
title: Materials Data on Gd5C2Cl9 by Materials Project

description: Gd5C2Cl9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to four C3- and four Cl1- atoms. There are a spread of Gd–C bond distances ranging from 2.56–2.69 Å. There are a spread of Gd–Cl bond distances ranging from 2.75–3.32 Å. In the second Gd3+ site, Gd3+ is bonded to two C3- and five Cl1- atoms to form distorted GdC2Cl5 pentagonal bipyramids that share corners with two GdCCl5 octahedra, edges with two GdCCl5 octahedra, an edgeedge with one GdC2Cl5 pentagonal bipyramid, and a faceface with one GdC2Cl5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–12°. There are one shorter (2.50 Å) and one longer (2.58 Å) Gd–C bond lengths. There are a spread of Gd–Cl bond distances ranging from 2.63–2.89 Å. In the third Gd3+ site, Gd3+ is bonded to two C3- and five Cl1- atoms to form distorted GdC2Cl5 pentagonal bipyramids that share edges with four GdCCl5 octahedra and a faceface with one GdC2Cl5 pentagonal bipyramid. There are one shorter (2.49 Å) and one longer (2.57 Å) Gd–C bond lengths. There are a spread of Gd–Cl bond distances ranging from 2.62–2.94 Å. In the fourth Gd3+ site, Gd3+ is bonded to one C3- and five Cl1- atoms to form GdCCl5 octahedra that share a cornercorner with one GdCCl5 octahedra, a cornercorner with one GdC2Cl5 pentagonal bipyramid, an edgeedge with one GdCCl5 octahedra, and edges with three GdC2Cl5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 11°. The Gd–C bond length is 2.25 Å. There are a spread of Gd–Cl bond distances ranging from 2.64–2.92 Å. In the fifth Gd3+ site, Gd3+ is bonded to one C3- and five Cl1- atoms to form GdCCl5 octahedra that share a cornercorner with one GdCCl5 octahedra, a cornercorner with one GdC2Cl5 pentagonal bipyramid, an edgeedge with one GdCCl5 octahedra, and edges with three GdC2Cl5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 11°. The Gd–C bond length is 2.24 Å. There are a spread of Gd–Cl bond distances ranging from 2.64–2.93 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Gd3+ and one C3- atom. The C–C bond length is 1.42 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Gd3+ and one C3- atom. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Gd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Gd3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Gd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Gd3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Gd3+ atoms.