Structure, energy band, and optical properties of NaLa(PO{sub 3}){sub 4} crystal
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- OSTI Identifier:
- 20784900
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Solid State Chemistry
- Additional Journal Information:
- Journal Volume: 179; Journal 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); Journal ID: ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTRA; EMISSION SPECTRA; INFRARED SPECTRA; LANTHANUM COMPOUNDS; LATTICE PARAMETERS; MONOCLINIC LATTICES; OPTICAL PROPERTIES; PHOSPHATES; SODIUM IONS; SPACE GROUPS; X-RAY DIFFRACTION
Citation Formats
Zhu, J, Cheng, W -D, Wu, D -S, Zhang, H, Gong, Y -J, and Tong, H -N. Structure, energy band, and optical properties of NaLa(PO{sub 3}){sub 4} crystal. United States: N. p., 2006.
Web. doi:10.1016/j.jssc.2005.10.040.
Zhu, J, Cheng, W -D, Wu, D -S, Zhang, H, Gong, Y -J, & Tong, H -N. Structure, energy band, and optical properties of NaLa(PO{sub 3}){sub 4} crystal. United States. https://doi.org/10.1016/j.jssc.2005.10.040
Zhu, J, Cheng, W -D, Wu, D -S, Zhang, H, Gong, Y -J, and Tong, H -N. 2006.
"Structure, energy band, and optical properties of NaLa(PO{sub 3}){sub 4} crystal". United States. https://doi.org/10.1016/j.jssc.2005.10.040.
@article{osti_20784900,
title = {Structure, energy band, and optical properties of NaLa(PO{sub 3}){sub 4} crystal},
author = {Zhu, J and Cheng, W -D and Wu, D -S and Zhang, H and Gong, Y -J and Tong, H -N},
abstractNote = {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.},
doi = {10.1016/j.jssc.2005.10.040},
url = {https://www.osti.gov/biblio/20784900},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = 2,
volume = 179,
place = {United States},
year = {Wed Feb 15 00:00:00 EST 2006},
month = {Wed Feb 15 00:00:00 EST 2006}
}