Materials Data on Gd3CI3 by Materials Project

Abstract

Gd3CI3 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to three equivalent C and three I atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Gd–C bond lengths. There are two shorter (3.34 Å) and one longer (3.36 Å) Gd–I bond lengths. In the second Gd site, Gd is bonded in a 1-coordinate geometry to one C and five I atoms. The Gd–C bond length is 2.42 Å. There are a spread of Gd–I bond distances ranging from 3.11–3.61 Å. In the third Gd site, Gd is bonded in a 6-coordinate geometry to two equivalent C and four I atoms. Both Gd–C bond lengths are 2.51 Å. There are a spread of Gd–I bond distances ranging from 3.12–3.43 Å. C is bonded to six Gd atoms to form edge-sharing CGd6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four Gd atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Gd atoms. In the third I site, I is bonded in a 5-coordinate geometry to five Gd atoms.