Synthesis, crystal structure, spectrum properties, and electronic structure of a novel non-centrosymmetric borate, BiCd{sub 3}(AlO){sub 3}(BO{sub 3}){sub 4}

Journal Article · Wed Dec 15 00:00:00 EST 2010 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2010.09.030· OSTI ID:21494146

Chen, Xuean ^[1]; Yin, Hui; Chang, Xinan; Zang, Hegui ^[1]; Xiao, Weiqiang ^[2]

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1. College of Materials Science and Engineering, Beijing University of Technology, Ping Le Yuan 100, Beijing 100124 (China)
2. Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing 100124 (China)

A novel non-centrosymmetric borate, BiCd{sub 3}(AlO){sub 3}(BO{sub 3}){sub 4}, has been prepared by solid state reaction methods below 750 {sup o}C. Single-crystal XRD analysis showed that it crystallizes in the hexagonal group P6{sub 3} with a=10.3919(15) A, c=5.7215(11) A, Z=2. In its structure, AlO{sub 6} octahedra share edges to form 1D {sup 1}{sub {infinity}}[AlO{sub 4}]{sup 5-} chains that are bridged by BO{sub 3} groups through sharing O atoms to form the 3D {sup 3}{sub {infinity}}[AlBO{sub 4}]{sup 2-} framework. The 3D framework affords two kinds of channels that are occupied by Bi{sup 3+}/Cd{sup 2+} atoms only or by Bi{sup 3+}/Cd{sup 2+} atoms together with BO{sub 3} groups. The IR spectrum further confirmed the presence of BO{sub 3} groups. Second-harmonic-generation measurements displayed a response of about 0.5xKDP (KH{sub 2}PO{sub 4}). UV-vis diffuse reflectance spectrum showed a band gap of about 3.19 eV. Solid-state fluorescence spectrum exhibited the maximum emission peak at around 390.6 nm. Band structure calculations indicated that it is an indirect semiconductor. -- Graphical abstract: BiCd{sub 3}(AlO){sub 3}(BO{sub 3}){sub 4} has a 3D network formed by stitching 1D chains of edge-sharing AlO{sub 6} octahedra via BO{sub 3} groups. There are channels occupied by Bi{sup 3+}/Cd{sup 2+} only or by Bi{sup 3+}/Cd{sup 2+} with BO{sub 3} groups. Display Omitted

• OSTI ID: 21494146
• Journal Information: Journal of Solid State Chemistry, Vol. 183, Issue 12; Other Information: DOI: 10.1016/j.jssc.2010.09.030; PII: S0022-4596(10)00429-9; Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALUMINIUM COMPOUNDS
BISMUTH COMPOUNDS
BISMUTH IONS
BORATES
CADMIUM COMPOUNDS
CADMIUM IONS
ELECTRONIC STRUCTURE
EV RANGE 01-10
FLUORESCENCE SPECTROSCOPY
HARMONIC GENERATION
HEXAGONAL LATTICES
INFRARED SPECTRA
MONOCRYSTALS
POTASSIUM PHOSPHATES
SEMICONDUCTOR MATERIALS
SYNTHESIS
TEMPERATURE RANGE 1000-4000 K
X-RAY DIFFRACTION
ALKALI METAL COMPOUNDS
BORON COMPOUNDS
CHARGED PARTICLES
COHERENT SCATTERING
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTALS
DIFFRACTION
EMISSION SPECTROSCOPY
ENERGY RANGE
EV RANGE
FREQUENCY MIXING
IONS
MATERIALS
OXYGEN COMPOUNDS
PHOSPHATES
PHOSPHORUS COMPOUNDS
POTASSIUM COMPOUNDS
SCATTERING
SPECTRA
SPECTROSCOPY
TEMPERATURE RANGE