Materials Data on Gd6C3Cl5 by Materials Project
Gd6C3Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded to two equivalent C and four Cl atoms to form a mixture of edge and corner-sharing GdC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. Both Gd–C bond lengths are 2.46 Å. There are a spread of Gd–Cl bond distances ranging from 2.69–2.93 Å. In the second 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 0–16°. There are two shorter (2.51 Å) and one longer (2.56 Å) Gd–C bond lengths. There are one shorter (2.84 Å) and two longer (2.86 Å) Gd–Cl bond lengths. In the third 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 0–11°. There are a spread of Gd–C bond distances ranging from 2.58–2.70 Å. Both Gd–Cl bond lengths are 2.90 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Gd atoms to form a mixture of edge and corner-sharing CGd6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second C site, C is bonded to six Gd atoms to form a mixture of edge and corner-sharing CGd6 octahedra. The corner-sharing octahedral tilt angles are 9°. 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 in a 3-coordinate geometry to three Gd atoms. In the third Cl site, Cl is bonded in a square co-planar geometry to four equivalent Gd atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1278038
- Report Number(s):
- mp-621024
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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