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Title: Preparation, crystal structure and thermal expansion of a new bismuth barium borate, BaBi{sub 2}B{sub 4}O{sub 10}

Abstract

Single crystals of a new compound, BaBi{sub 2}B{sub 4}O{sub 10} were grown by cooling a melt with the stoichiometric composition. The crystal structure of the compound has been solved by direct methods and refined to R {sub 1}=0.049 (wR=0.113) on the basis of 1813 unique observed reflections (|F {sub o}|>4{sigma}|F {sub o}|). It is monoclinic, space group P2{sub 1}/c, a=10.150(2), b=6. 362(1), c=12.485(2) A, {beta}=102.87(1){sup o}, V=786.0(2) A{sup 3}, Z=4. The structure is based upon anionic thick layers that are parallel to (001). The layers can be described as built from alternating novel borate [B{sub 4}O{sub 10}]{sup 8-} {sub {infinity}} chains and bismuthate [Bi{sub 2}O{sub 5}]{sup 4-} {sub {infinity}} chains extended along b-axis. The borate chains are composed of [B{sub 3}O{sub 8}]{sup 7-} triborate groups of three tetrahedra and single triangles with a [BO{sub 2}]{sup -} radical. The borate chains are interleaved along the c-axis with rows of the Ba{sup 2+} cations so that the Ba atoms are located within the layers. The layers are connected by two nonequivalent Ba-O bonds as well as by two equivalent Bi-O bonds with bond valences in the range of 0.2-0.3 v.u. Thermal expansion of BaBi{sub 2}B{sub 4}O{sub 10} studied by high-temperature X-ray powdermore » diffraction in the temperature range of 20-700 deg. C (temperature step 30-35 deg. C) is highly anisotropic. While the b and c unit-cell parameters increase almost linearly on heating, temperature dependencies of a parameter and {beta} monoclinic angle show nonlinear behavior. As a result, on heating orientation of thermal expansion tensor changes, and bulk thermal expansion increases from 20x10{sup -6} deg. C{sup -1} at the first heating stage up to 57x10{sup -6} deg. C{sup -1} at 700 deg. C that can be attributed to the increase of thermal mobility of heavy Bi{sup 3+} and Ba{sup 2+} cations. - Graphical abstract: New borate and bismuthate one-dimensional polyions.« less

Authors:
 [1];  [2];  [3];  [4];  [4]
  1. Grebenshchikov Institute of the Silicate Chemistry of the Russian Academy of Sciences, Makarov Emb. 2, St. Petersburg 199034 (Russian Federation)
  2. Department of Crystallography, St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg (Russian Federation)
  3. Department of Crystallography, St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg (Russian Federation), E-mail: filatov@crystal.pu.ru
  4. Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences, Leninsky Prospect 31, GSP-1, Moscow 119991 (Russian Federation)
Publication Date:
OSTI Identifier:
21015689
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.2006.11.001; PII: S0022-4596(06)00586-X; 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; ANISOTROPY; BARIUM COMPOUNDS; BARIUM IONS; BISMUTH COMPOUNDS; BISMUTH IONS; BORATES; HEATING; LAYERS; MONOCLINIC LATTICES; MONOCRYSTALS; SPACE GROUPS; STOICHIOMETRY; TEMPERATURE RANGE 0273-0400 K; TEMPERATURE RANGE 0400-1000 K; THERMAL EXPANSION; X-RAY DIFFRACTION

Citation Formats

Bubnova, R.S., Krivovichev, S.V., Filatov, S.K., Egorysheva, A.V., and Kargin, Y.F. Preparation, crystal structure and thermal expansion of a new bismuth barium borate, BaBi{sub 2}B{sub 4}O{sub 10}. United States: N. p., 2007. Web. doi:10.1016/j.jssc.2006.11.001.
Bubnova, R.S., Krivovichev, S.V., Filatov, S.K., Egorysheva, A.V., & Kargin, Y.F. Preparation, crystal structure and thermal expansion of a new bismuth barium borate, BaBi{sub 2}B{sub 4}O{sub 10}. United States. doi:10.1016/j.jssc.2006.11.001.
Bubnova, R.S., Krivovichev, S.V., Filatov, S.K., Egorysheva, A.V., and Kargin, Y.F. Thu . "Preparation, crystal structure and thermal expansion of a new bismuth barium borate, BaBi{sub 2}B{sub 4}O{sub 10}". United States. doi:10.1016/j.jssc.2006.11.001.
@article{osti_21015689,
title = {Preparation, crystal structure and thermal expansion of a new bismuth barium borate, BaBi{sub 2}B{sub 4}O{sub 10}},
author = {Bubnova, R.S. and Krivovichev, S.V. and Filatov, S.K. and Egorysheva, A.V. and Kargin, Y.F.},
abstractNote = {Single crystals of a new compound, BaBi{sub 2}B{sub 4}O{sub 10} were grown by cooling a melt with the stoichiometric composition. The crystal structure of the compound has been solved by direct methods and refined to R {sub 1}=0.049 (wR=0.113) on the basis of 1813 unique observed reflections (|F {sub o}|>4{sigma}|F {sub o}|). It is monoclinic, space group P2{sub 1}/c, a=10.150(2), b=6. 362(1), c=12.485(2) A, {beta}=102.87(1){sup o}, V=786.0(2) A{sup 3}, Z=4. The structure is based upon anionic thick layers that are parallel to (001). The layers can be described as built from alternating novel borate [B{sub 4}O{sub 10}]{sup 8-} {sub {infinity}} chains and bismuthate [Bi{sub 2}O{sub 5}]{sup 4-} {sub {infinity}} chains extended along b-axis. The borate chains are composed of [B{sub 3}O{sub 8}]{sup 7-} triborate groups of three tetrahedra and single triangles with a [BO{sub 2}]{sup -} radical. The borate chains are interleaved along the c-axis with rows of the Ba{sup 2+} cations so that the Ba atoms are located within the layers. The layers are connected by two nonequivalent Ba-O bonds as well as by two equivalent Bi-O bonds with bond valences in the range of 0.2-0.3 v.u. Thermal expansion of BaBi{sub 2}B{sub 4}O{sub 10} studied by high-temperature X-ray powder diffraction in the temperature range of 20-700 deg. C (temperature step 30-35 deg. C) is highly anisotropic. While the b and c unit-cell parameters increase almost linearly on heating, temperature dependencies of a parameter and {beta} monoclinic angle show nonlinear behavior. As a result, on heating orientation of thermal expansion tensor changes, and bulk thermal expansion increases from 20x10{sup -6} deg. C{sup -1} at the first heating stage up to 57x10{sup -6} deg. C{sup -1} at 700 deg. C that can be attributed to the increase of thermal mobility of heavy Bi{sup 3+} and Ba{sup 2+} cations. - Graphical abstract: New borate and bismuthate one-dimensional polyions.},
doi = {10.1016/j.jssc.2006.11.001},
journal = {Journal of Solid State Chemistry},
number = 2,
volume = 180,
place = {United States},
year = {Thu Feb 15 00:00:00 EST 2007},
month = {Thu Feb 15 00:00:00 EST 2007}
}