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Title: Crystal structure and phonon properties of noncentrosymmetric LiNaB{sub 4}O{sub 7}

A new borate, LiNaB{sub 4}O{sub 7}, has been synthesized and characterized by single-crystal X-ray structure determination. The material crystallizes in the orthorhombic system, noncentrosymmetric space group Fdd2, with unit cell dimensions a=13.325(2), b=14.099(2), c=10.243(2)A, Z=16, and V=1924.3(7)A{sup 3}. Like Li{sub 2}B{sub 4}O{sub 7}, the structure is built of two symmetrically independent, interpenetrating (B{sub 4}O{sub 7}){sub {approx}}{sup 3} polyanionic frameworks built from condensation of the B{sub 4}O{sub 9} fundamental building block, which is comprised of two distorted BO{sub 4} tetrahedra and two BO{sub 3} triangles. The interpenetrating frameworks produce distinct tunnels that are selectively occupied by the Li and Na atoms. Large single crystals exhibiting an optical absorption edge with {lambda}<180nm have been grown via the top-seeded-solution-growth method. The SHG signal (0.15x potassium dihydrogen phosphate (KDP)) is consistent with the calculated components of the SHG tensor and the approximate centrosymmetric disposition of the independent and interpenetrating (B{sub 4}O{sub 7}){sub {approx}}{sup 3} frameworks. A complete analysis of polarized IR and Raman spectra confirms a close relationship between the title compound and Li{sub 2}B{sub 4}O{sub 7}.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [2] ;  [5] ;  [6] ;  [6]
  1. Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wroclaw 2 (Poland), E-mail: m.maczka@int.pan.wroc.pl
  2. Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wroclaw 2 (Poland)
  3. Institute of Applied Physics, Military University of Technology, 2 Kaliskiego Street, 00-908 Warszawa (Poland)
  4. Institute of Applied Physics, Military University of Technology, 2 Kaliskiego Street, 00-908 Warsaw (Poland)
  5. (Poland)
  6. Department of Chemistry, 153 Gilbert Hall, Oregon State University, Corvallis, OR 97331-4003 (United States)
Publication Date:
OSTI Identifier:
21015665
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 180; Journal Issue: 2; Other Information: DOI: 10.1016/j.jssc.2006.10.035; PII: S0022-4596(06)00565-2; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION; BORATES; LITHIUM COMPOUNDS; MONOCRYSTALS; ORTHORHOMBIC LATTICES; PHONONS; POTASSIUM PHOSPHATES; RAMAN SPECTRA; SODIUM COMPOUNDS; SPACE GROUPS; STRUCTURAL CHEMICAL ANALYSIS; X-RAY DIFFRACTION