Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data
Benoît Baptiste,
Masaki Azuma,
Runze Yu,
Paola Giura,
Matteo d'Astuto
Affiliations
Benoît Baptiste
Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC), Sorbonne Université, UMR CNRS 7590 Muséum National d'Histoire Naturelle, IRD UMR 206, 4 place Jussieu, F-75005 Paris, France
Masaki Azuma
Laboratory for Materials and Structures, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama, 226-8503, Japan
Runze Yu
Laboratory for Materials and Structures, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama, 226-8503, Japan
Paola Giura
Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC), Sorbonne Université, UMR CNRS 7590 Muséum National d'Histoire Naturelle, IRD UMR 206, 4 place Jussieu, F-75005 Paris, France
Matteo d'Astuto
Univ. Grenoble Alpes, CNRS, Institut Néel, 38000 Grenoble, France
The crystal structure of Ca2CuO2Cl2, dicalcium oxidocuprate(II) dichloride, was redetermined on the basis of single-crystal X-ray diffraction data using a laboratory Mo anode. Previous structure determinations based on single-crystal X-ray data [Grande & Müller-Buschbaum (1977). Z. Anorg. Allg. Chem. 429, 88–90], powder X-ray diffraction data [Yamada et al. (2005). Phys. Rev. B, 72, 224503–1–5] or neutron diffraction data [Argyriou et al. (1995). Phys. Rev. B, 51, 8434–8437] were confirmed. The present study allowed the refinement of anisotropic displacement parameters for all crystallographic sites, accompanied with higher accuracy and precision for bond lengths and angles. The layered title compound comprises of [CuO4] square-planar and [CaO4Cl4] square-antiprismatic coordination polyhedra, and is the undoped parent compound of a high-temperature superconducting cuprate.
