Ab initio structure determination of new compound Ba3(BO3)(PO4) |
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Authors: | H.W. Ma J.K. Liang L. Wu G.H. Rao |
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Affiliation: | a Institute of Physics and Center for Condensed Matter Physics, Chinese Academy of Sciences, 8, 3rd south street, zhongguancun, Beijing 100080, People's Republic of Chinab International Center for Materials Physics, Academia Sinica, Shenyang 110016, People's Republic of China |
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Abstract: | The crystal structure of new compound Ba3BPO7 was determined by ab initio method from high-resolution conventional X-ray powder diffraction data. The Rietveld refinement converged to Rp=5.92%, Rwp=8.87%, Rexp=5.00% with the following details: Hexagonal, space group P63mc, a=5.4898 (1) Å, c=14.7551(1) Å, Z=2. The basic unit of the structure is the [BaO10]-[BO3]-[PO4] polar polyhedra-chain composed of Ba1-B-P-O cluster. These chains, running along c-axis, stack in a HCP mode to build the whole structure with triangular prism channels. The channels are parallel to c-axis too, in which Ba2 and Ba3 are located. |
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Keywords: | Ba3BPO7 Borophosphate Structure determination X-ray powder diffraction |
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