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)

• Published in: Journal of solid state chemistry Vol. 183; no. 12; pp. 2910 - 2916
• Main Authors: Chen, Xuean, Yin, Hui, Chang, Xinan, Zang, Hegui, Xiao, Weiqiang
• Format: Journal Article
• Language: English
• Published: 01.12.2010
• Subjects: Borates; Channels; Electronic structure; Fluorescence; Reflectance; Semiconductors; Solid state; Three dimensional
• ISSN: 0022-4596
• DOI: 10.1016/j.jssc.2010.09.030

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 degree C. Single-crystal XRD analysis showed that it crystallizes in the hexagonal group P6 sub(3) with a=10.3919(15) Aa, c=5.7215(11) Aa, Z=2. In its structure, AlO sub(6) octahedra share edges to form 1D [inline image] chains that are bridged by BO sub(3) groups through sharing O atoms to form the 3D [inline image] framework. The 3D framework affords two kinds of channels that are occupied by Bi super(3+)/Cd super(2+) atoms only or by Bi super(3+)/Cd super(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.