New Polar Oxides: Synthesis, Characterization, Calculations, and Structure-Property Relationships in RbSe2V3O12 and TlSe2V3O12
- Authors
- Chang, Hong Young; Kim, Sang-Hwan; Ok, Kang Min; Halasyamani, P. Shiv
- Issue Date
- Apr-2009
- Publisher
- AMER CHEMICAL SOC
- Citation
- CHEMISTRY OF MATERIALS, v.21, no.8, pp 1654 - 1662
- Pages
- 9
- Journal Title
- CHEMISTRY OF MATERIALS
- Volume
- 21
- Number
- 8
- Start Page
- 1654
- End Page
- 1662
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/23220
- DOI
- 10.1021/cm9002614
- ISSN
- 0897-4756
1520-5002
- Abstract
- Two new polar noncentrosymmetric oxides, RbSe2V3O12 and TlSe2V3O12, have been synthesized and characterized. The oxides are isostructural, as Tl+ exhibits an inert rather than a stereoactive lone pair. The reported materials were structurally characterized by single-crystal X-ray diffraction. The materials exhibit a two-dimensional hexagonal tungsten oxide (HTO) type topology with layers of corner-shared VO6 octahedra. The layers are capped, above and below, by SeO3 polyhedra. The Rb+ and Tl+ cations are found between the layers. The V5+ and Se4+ cations are in asymmetric coordination environments attributable to second-order Jahn-Teller (SOJT) effects. In addition to structural characterization, second-harmonic generation (SHG), piezoelectric, and polarization measurements were performed. SHG measurements using 1064 nm radiation revealed doubling efficiencies ranging from similar to 40-50 x alpha-SiO2. Piezoelectric experiments revealed d(33) values of similar to 6-12 pm V-1. Polarization measurements indicate the materials are not ferroelectric, i.e., the polarization is not "switchable". The materials are pyroelectric, with a total pyroelectric coefficient, p, at 45 degrees C, of -4.4 and -2.6 mu C m(-2) K-1 for RbSe2V3O12 and TlSe2V3O12, respectively. Thermogravimetric measurements, UV-vis, and infrared spectroscopy were also performed, as were electronic structure calculations. Crystal data: RbSe2V3O12, hexagonal, space group P6(3) (No. 173), a = b = 7.1364(4) angstrom, c = 11.4687(13) angstrom, V = 505.83(7) angstrom(3), and Z = 2; TlSe2V3O12, hexagonal, space group P6(3) (No. 173), a = b = 7.1248(3) angstrom, c = 11.4287(11) angstrom, V = 502.43(6) angstrom(3), and Z = 2.
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