Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data
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....
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International Union of Crystallography
2018-11-01
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2414314618016450 |
| _version_ | 1818909052683419648 |
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| author | Benoît Baptiste Masaki Azuma Runze Yu Paola Giura Matteo d'Astuto |
| author_facet | Benoît Baptiste Masaki Azuma Runze Yu Paola Giura Matteo d'Astuto |
| author_sort | Benoît Baptiste |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-19T22:20:47Z |
| format | Article |
| id | doaj.art-6d100d01b52f47c380fa53bf9a34fd2e |
| institution | Directory Open Access Journal |
| issn | 2414-3146 |
| language | English |
| last_indexed | 2024-12-19T22:20:47Z |
| publishDate | 2018-11-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrData |
| spelling | doaj.art-6d100d01b52f47c380fa53bf9a34fd2e2022-12-21T20:03:39ZengInternational Union of CrystallographyIUCrData2414-31462018-11-01311x18164510.1107/S2414314618016450wm4087Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction dataBenoît Baptiste0Masaki Azuma1Runze Yu2Paola Giura3Matteo d'Astuto4Institut 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, FranceLaboratory for Materials and Structures, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama, 226-8503, JapanLaboratory for Materials and Structures, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama, 226-8503, JapanInstitut 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, FranceUniv. Grenoble Alpes, CNRS, Institut Néel, 38000 Grenoble, FranceThe 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.http://scripts.iucr.org/cgi-bin/paper?S2414314618016450crystal structurecuprateshigh-temperature-superconductorsoxychlorides |
| spellingShingle | Benoît Baptiste Masaki Azuma Runze Yu Paola Giura Matteo d'Astuto Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data IUCrData crystal structure cuprates high-temperature-superconductors oxychlorides |
| title | Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data |
| title_full | Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data |
| title_fullStr | Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data |
| title_full_unstemmed | Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data |
| title_short | Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data |
| title_sort | ca2cuo2cl2 a redetermination from single crystal x ray diffraction data |
| topic | crystal structure cuprates high-temperature-superconductors oxychlorides |
| url | http://scripts.iucr.org/cgi-bin/paper?S2414314618016450 |
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