Materials Data on Gd4C2Cl3 by Materials Project

Abstract

Gd4C2Cl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded to two equivalent C and four Cl atoms to form distorted GdC2Cl4 octahedra that share corners with four GdC3Cl3 octahedra and edges with ten GdC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both Gd–C bond lengths are 2.43 Å. There are a spread of Gd–Cl bond distances ranging from 2.68–3.04 Å. In the second Gd site, Gd is bonded to four C and two equivalent Cl atoms to form a mixture of edge and corner-sharing GdC4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Gd–C bond distances ranging from 2.61–2.68 Å. Both Gd–Cl bond lengths are 2.90 Å. In the third Gd site, Gd is bonded to three C and three Cl atoms to form distorted GdC3Cl3 octahedra that share corners with six GdC2Cl4 octahedra and edges with ten GdC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.48 Å) and one longer (2.55 Å) Gd–C bond lengths. There are one shorter (2.82 Å) and two longer (3.04 Å) Gd–Cl bond lengths. In the fourth Gd site, Gd is bonded to three C and three Cl atoms to form a mixture of edge and corner-sharing GdC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are two shorter (2.53 Å) and one longer (2.58 Å) Gd–C bond lengths. There are one shorter (2.84 Å) and two longer (2.87 Å) Gd–Cl bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Gd atoms to form CGd6 octahedra that share corners with two equivalent ClGd5 square pyramids, edges with six CGd6 octahedra, and edges with three equivalent ClGd5 square pyramids. In the second C site, C is bonded to six Gd atoms to form CGd6 octahedra that share corners with two equivalent CGd6 octahedra, corners with two equivalent ClGd5 square pyramids, edges with six CGd6 octahedra, and an edgeedge with one ClGd5 square pyramid. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Gd atoms. In the second Cl site, Cl is bonded to five Gd atoms to form distorted ClGd5 square pyramids that share corners with four CGd6 octahedra, edges with four CGd6 octahedra, and edges with four equivalent ClGd5 square pyramids. The corner-sharing octahedral tilt angles are 13°. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Gd atoms.