Channel structure in the new BiCoPO5. Comparison with BiNiPO5. Crystal structure,lone pair localisation and infrared characterisation |
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| Institution: | 1. Inorganic Chemistry Area, Inorganic and Organic Chemistry Department, Jaume I University, P.O. Box 224, Castellón, Spain;2. Physical Chemistry Area, Physical and Analytical Chemistry Department, Oviedo University-CINN, Spain;3. Inorganic Chemistry Area, Organic and Inorganic Chemistry Department, Oviedo University-CINN, Spain;1. Jiangsu Key Laboratory of Advanced Laser Materials and Devices, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, PR China;2. College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, PR China;3. Department of Physics and Interdisciplinary Program of Biomedical, Mechanical and Electrical Engineering, Pukyong National University, Busan 608-737, Republic of Korea;1. Fujian Provincial Key Laboratory of Advanced Materials, Department of Materials Science and Engineering, Xiamen University, Xiamen 361005, Fujian Province, People’s Republic of China;2. Department of Geological Sciences, University of Saskatchewan, 114 Science Place, Saskatoon, Canada SK S7N 5E2;3. School of Materials Science and Engineering, Beihang University, Beijing 100191, People’s Republic of China;1. Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China;2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;1. CNRS, Université de Bordeaux, ICMCB, 87 Avenue Dr. A. Schweitzer, 33608 Pessac-Cedex, France;2. Canadian Neutron Beam Centre, National Research Council Canada, Chalk River Laboratories, Building 459, Chalk River, Ontario, Canada K0J 1J0;3. Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstraße 30, D-48149 Münster, Germany |
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| Abstract: | The new compound BiCoPO5, monoclinic, P21/n, a = 7.2470(1) A, b = 11.2851(2) A, c = 5.2260(1) A and β = 107.843(1) °, Z = 4, was synthesised and structurally characterised by powder X- ray diffraction and infrared spectroscopy. It is isostructural with bismuth nickel oxyphosphate BiNiOPO4. The crystal structure is built from a complex tridimensional assembly of (Co/Ni)2O10 dimers linked by PO4 groups. This forms large tunnels running along c which host Bi3+ cations. Smaller tunnels running along a and crossing the latter were also evidenced. It is noteworthy that the original BiNiPO5 lattice is appreciably increased with Co2+ cations as the transition metal. This feature is essentially pointed out by the Co-O longer distances. The Bi3+ cation is surrounded by a strongly distorted oxygen octahedron. Reducing the Bi O bonds to the three shortest, Bi environment can be considered as tetrahedral considering the BiO3Lp polyhedron, Lp = 6s2 lone pair (Lp). The lone pair localisation was performed from electrostatic interactions and revealed Lp - Bi distance of 0.68 A and 0.58 A, for Co2+ and Ni2+ compounds respectively. The infrared spectra of the two compounds are essentially the same and only show slight shifts of the significant bands. |
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