Synthesis, crystal structure and charge distribution of Na{sub 7}As{sub 11}O{sub 31}: An oxygen-deficient layered sodium arsenate

Guesmi, Abderrahmen; Nespolo, Massimo; Driss, Ahmed

doi:10.1016/j.jssc.2006.04.010

Title: Synthesis, crystal structure and charge distribution of Na{sub 7}As{sub 11}O{sub 31}: An oxygen-deficient layered sodium arsenate

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Abstract

A new sodium arsenate with layer structure has been synthesized and its crystal structure solved and refined by single-crystal X-ray diffraction. The crystal is trigonal, space group P3-bar m1, a=11.199(3)A, c=5.411(2)A, V=587.80(3)A{sup 3}, Z=1; the refinement converged to R=0.0282 and wR=0.0751 for 590 reflections with (I)>2sigma(I). The structural model gives the formula Na{sub 7}As{sub 11}O{sub 32}, which would be non-neutral; besides, the structural model is not validated by the charge distribution (CD) analysis, which gives an unsatisfactory agreement on the computed charges of the cations. The CD analysis suggest incomplete (5/6) occupation of the O5 site, which leads to the deficiency of an oxygen atom per unit cell and to formula Na{sub 7}As{sub 11}O{sub 31}: this new structural model corresponds to a neutral compound, is validated by the CD analysis, and results in better displacement parameters for O5 than its non neutral counterpart. The (001) anionic layers are built up from corner and edge sharing of As1 and As2 distorted octahedra and As3 distorted tetrahedra, the sodium cations playing the role of interlayer cations. The effects of the oxygen deficiency on the crystal structure are discussed.

Authors:

Guesmi, Abderrahmen ^[1]; Nespolo, Massimo ^[2]; Driss, Ahmed ^[1]

Laboratoire de Materiaux et Cristallochimie, Faculte des Sciences, El Manar, 2092 Tunis (Tunisia)
Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques (LCM3B), UMR-CNRS 7036 Universite Henri Poincare Nancy I, F54506 Vandoeuvre-les-Nancy cedex (France)

Publication Date:: Tue Aug 15 00:00:00 EDT 2006

OSTI Identifier:: 20905397

Resource Type:: Journal Article

Journal Name:: Journal of Solid State Chemistry

Additional Journal Information:: Journal Volume: 179; Journal Issue: 8; Other Information: DOI: 10.1016/j.jssc.2006.04.010; PII: S0022-4596(06)00225-8; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; ARSENATES; CATIONS; CHARGE DISTRIBUTION; LAYERS; MONOCRYSTALS; SODIUM COMPOUNDS; SPACE GROUPS; STRUCTURAL MODELS; SYNTHESIS; TRIGONAL LATTICES; X-RAY DIFFRACTION

Citation Formats


                    Guesmi, Abderrahmen, Nespolo, Massimo, and Driss, Ahmed. Synthesis, crystal structure and charge distribution of Na{sub 7}As{sub 11}O{sub 31}: An oxygen-deficient layered sodium arsenate.  United States: N. p., 2006. 
        Web.  doi:10.1016/j.jssc.2006.04.010.

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                    Guesmi, Abderrahmen, Nespolo, Massimo, & Driss, Ahmed. Synthesis, crystal structure and charge distribution of Na{sub 7}As{sub 11}O{sub 31}: An oxygen-deficient layered sodium arsenate.  United States.  https://doi.org/10.1016/j.jssc.2006.04.010

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                    Guesmi, Abderrahmen, Nespolo, Massimo, and Driss, Ahmed. 2006.  
        "Synthesis, crystal structure and charge distribution of Na{sub 7}As{sub 11}O{sub 31}: An oxygen-deficient layered sodium arsenate".  United States.  https://doi.org/10.1016/j.jssc.2006.04.010.

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@article{osti_20905397,

  title        = {Synthesis, crystal structure and charge distribution of Na{sub 7}As{sub 11}O{sub 31}: An oxygen-deficient layered sodium arsenate},

  author       = {Guesmi, Abderrahmen and Nespolo, Massimo and Driss, Ahmed},

  abstractNote = {A new sodium arsenate with layer structure has been synthesized and its crystal structure solved and refined by single-crystal X-ray diffraction. The crystal is trigonal, space group P3-bar m1, a=11.199(3)A, c=5.411(2)A, V=587.80(3)A{sup 3}, Z=1; the refinement converged to R=0.0282 and wR=0.0751 for 590 reflections with (I)>2sigma(I). The structural model gives the formula Na{sub 7}As{sub 11}O{sub 32}, which would be non-neutral; besides, the structural model is not validated by the charge distribution (CD) analysis, which gives an unsatisfactory agreement on the computed charges of the cations. The CD analysis suggest incomplete (5/6) occupation of the O5 site, which leads to the deficiency of an oxygen atom per unit cell and to formula Na{sub 7}As{sub 11}O{sub 31}: this new structural model corresponds to a neutral compound, is validated by the CD analysis, and results in better displacement parameters for O5 than its non neutral counterpart. The (001) anionic layers are built up from corner and edge sharing of As1 and As2 distorted octahedra and As3 distorted tetrahedra, the sodium cations playing the role of interlayer cations. The effects of the oxygen deficiency on the crystal structure are discussed.},

  doi          = {10.1016/j.jssc.2006.04.010},

  url          = {https://www.osti.gov/biblio/20905397},
  journal      = {Journal of Solid State Chemistry},

  issn         = {0022-4596},

  number       = 8,

  volume       = 179,

  place        = {United States},

  year         = {Tue Aug 15 00:00:00 EDT 2006},

  month        = {Tue Aug 15 00:00:00 EDT 2006}

}

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