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Title: Ab initio structure determination of novel borate NaSrBO{sub 3}

Abstract

A novel orthoborate, NaSrBO{sub 3}, has been successfully synthesized by standard solid-state reaction, and the crystal structure has been determined from powder X-ray diffraction data. It crystallizes in the monoclinic space group P2{sub 1}/c with lattice parameters: a=5.32446(7)A, b=9.2684(1)A, c=6.06683(8)A, {beta}=100.589(1){sup o}. The fundamental building units are isolated BO{sub 3} groups, which are parallelly distributed along two different directions. Because of the anisotropic polarizations of planar BO{sub 3} groups, a considerable birefringence can be expected in it. The Na atoms are six-coordinated with O atoms to form octahedra, and the Sr atoms are nine-coordinated, forming tri-capped trigonal prisms. Those polyhedra connect with each other by bridging-oxygen atoms, forming infinite three-dimensional network, which indicates that the cleaving problem is expected to be overcome during the course of single-crystal growth. The infrared spectrum has been measured, and the result is consistent with the crystallographic study. Moreover, a comparison of the new structure type with the other known orthoborates is presented here.

Authors:
 [1];  [2];  [3];  [4];  [4];  [3]
  1. Key Laboratory of Advanced Technique and Fabrication for Weak-Light Nonlinear Photonics Materials, Ministry of Education, Nankai University, Tianjin 300457 (China) and Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China). E-mail: lwu@nankai.edu.cn
  2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China). E-mail: xlchen@aphy.iphy.ac.cn
  3. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China)
  4. Key Laboratory of Advanced Technique and Fabrication for Weak-Light Nonlinear Photonics Materials, Ministry of Education, Nankai University, Tianjin 300457 (China)
Publication Date:
OSTI Identifier:
20784977
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 179; Journal Issue: 4; Other Information: DOI: 10.1016/j.jssc.2006.01.003; PII: S0022-4596(06)00005-3; 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; BIREFRINGENCE; BORATES; CRYSTALLOGRAPHY; INFRARED SPECTRA; LATTICE PARAMETERS; MONOCLINIC LATTICES; MONOCRYSTALS; SODIUM COMPOUNDS; SPACE GROUPS; STRONTIUM COMPOUNDS; X-RAY DIFFRACTION

Citation Formats

Wu, L., Chen, X.L., Zhang, Y., Kong, Y.F., Xu, J.J., and Xu, Y.P. Ab initio structure determination of novel borate NaSrBO{sub 3}. United States: N. p., 2006. Web. doi:10.1016/j.jssc.2006.01.003.
Wu, L., Chen, X.L., Zhang, Y., Kong, Y.F., Xu, J.J., & Xu, Y.P. Ab initio structure determination of novel borate NaSrBO{sub 3}. United States. doi:10.1016/j.jssc.2006.01.003.
Wu, L., Chen, X.L., Zhang, Y., Kong, Y.F., Xu, J.J., and Xu, Y.P. Sat . "Ab initio structure determination of novel borate NaSrBO{sub 3}". United States. doi:10.1016/j.jssc.2006.01.003.
@article{osti_20784977,
title = {Ab initio structure determination of novel borate NaSrBO{sub 3}},
author = {Wu, L. and Chen, X.L. and Zhang, Y. and Kong, Y.F. and Xu, J.J. and Xu, Y.P.},
abstractNote = {A novel orthoborate, NaSrBO{sub 3}, has been successfully synthesized by standard solid-state reaction, and the crystal structure has been determined from powder X-ray diffraction data. It crystallizes in the monoclinic space group P2{sub 1}/c with lattice parameters: a=5.32446(7)A, b=9.2684(1)A, c=6.06683(8)A, {beta}=100.589(1){sup o}. The fundamental building units are isolated BO{sub 3} groups, which are parallelly distributed along two different directions. Because of the anisotropic polarizations of planar BO{sub 3} groups, a considerable birefringence can be expected in it. The Na atoms are six-coordinated with O atoms to form octahedra, and the Sr atoms are nine-coordinated, forming tri-capped trigonal prisms. Those polyhedra connect with each other by bridging-oxygen atoms, forming infinite three-dimensional network, which indicates that the cleaving problem is expected to be overcome during the course of single-crystal growth. The infrared spectrum has been measured, and the result is consistent with the crystallographic study. Moreover, a comparison of the new structure type with the other known orthoborates is presented here.},
doi = {10.1016/j.jssc.2006.01.003},
journal = {Journal of Solid State Chemistry},
number = 4,
volume = 179,
place = {United States},
year = {Sat Apr 15 00:00:00 EDT 2006},
month = {Sat Apr 15 00:00:00 EDT 2006}
}