Structure, energy band, and optical properties of NaLa(PO{sub 3}){sub 4} crystal
- Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Graduate School of the Chinese Academy of Sciences, Fujian Institute of Research on the Structure of Matter, Yang Qiao Xi Road No. 155, Fuzhou, Fujian 350002 (China)
An alkali metal-rare earth phosphate crystal of NaLa(PO{sub 3}){sub 4} has been synthesized by high temperature solid-state reactions and structurally characterized by single crystal X-ray diffraction analysis, for the first time. It crystallizes in the monoclinic P2{sub 1}/n space group with lattice parameters: a=7.2655(3), b=13.1952(5), c=10.0760(1)A, {beta}=90.382{sup o}(1), V=965.96(5)A{sup 3}, Z=4. It is composed of LaO{sub 8} polyhedra and [(PO{sub 3}){sub 4}]{sup 4-} chains sharing oxygen atoms to form a three-dimensional framework, delimiting intersecting tunnels in which the sodium ions are located. The IR spectrum, absorption spectrum, and emission spectrum of the compound have been investigated. The absorption edge is located at 340nm (3.60eV). The calculated total and partial densities of states indicate that the top of valence bands is mainly built upon O-2p states which interact with P-3p states via {sigma} (P-O) interactions, and the low conduction bands mostly originates from unoccupied La-5d states. The P-O bond is mostly covalent in character, and the ionic character of the Na-O bond is larger than that in the La-O bond.
- OSTI ID:
- 20784900
- Journal Information:
- Journal of Solid State Chemistry, Vol. 179, Issue 2; Other Information: DOI: 10.1016/j.jssc.2005.10.040; PII: S0022-4596(05)00505-0; Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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