Crystal structure analysis of tungsten bronzes {beta}-SrTa{sub 2}O{sub 6} and {beta} Prime -SrTa{sub 2}O{sub 6} by synchrotron X-ray and neutron powder diffraction

Lee, Eunhye; Park, Cheol-Hee; Shoemaker, Daniel P; Avdeev, Maxim; Kim, Young-Il

doi:10.1016/J.JSSC.2012.03.047

Title: Crystal structure analysis of tungsten bronzes {beta}-SrTa{sub 2}O{sub 6} and {beta} Prime -SrTa{sub 2}O{sub 6} by synchrotron X-ray and neutron powder diffraction

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Abstract

Strontium ditantalum oxide SrTa{sub 2}O{sub 6} exists in {alpha}-, {beta}-, and {beta} Prime -polymorphs. Herein the crystal structures of the latter two were studied using synchrotron X-ray and constant-wavelength neutron powder diffraction. While {beta} Prime -SrTa{sub 2}O{sub 6} [space group P4/mbm, a=12.47099(1) A, c=3.898210(5) A, V=606.271(2) Angstrom-Sign {sup 3}, Z=5] belongs to the regular tetragonal tungsten bronze (TTB) family, it contains locally disordered strontium atoms within the pentagonal channel. {beta}-SrTa{sub 2}O{sub 6} [space group Pnam, a=12.36603(2) Angstrom-Sign , b=12.43467(2) A, c=7.72403(1) A, V=1187.705(4) Angstrom-Sign {sup 3}, Z=10] can be described as an orthorhombic modification of the TTB, where the octahedral tilting distortion effectively alleviates the bonding strains around TaO{sub 6} and SrO{sub 13} polyhedra. For comparison, rynersonite type {alpha}-SrTa{sub 2}O{sub 6} [space group Pnma, a=11.00610(6) Angstrom-Sign , b=7.63397(3) Angstrom-Sign , c=5.62634(3) Angstrom-Sign , V=472.727(5) Angstrom-Sign {sup 3}, and Z=4] is built from edge-shared dimer units of TaO{sub 6} octahedra. As measured by diffuse-reflection absorption spectroscopy, {alpha}-, {beta}-, and {beta} Prime -SrTa{sub 2}O{sub 6} have indirect band gap energies of 4.4, 4.0, and 3.8 eV, respectively. - Graphical Abstract: Difference Fourier map for {beta} Prime -SrTa{sub 2}O{sub 6} at z=0. Highlights: Black-Right-Pointing-Pointer Structure refinements of {beta}-SrTa{sub 2}O{sub 6} and {beta} Primemore »« less

Authors:

Lee, Eunhye ^[1]; Park, Cheol-Hee ^[2]; Shoemaker, Daniel P ^[3]; Avdeev, Maxim ^[4]; Kim, Young-Il ^[1]

Department of Chemistry, Yeungnam University, Gyeongsan 712-749 (Korea, Republic of)
LG Chem Research Park, Daejon 305-380 (Korea, Republic of)
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439 (United States)
Bragg Institute, Australian Nuclear Science and Technology Organisation, Menai, NSW 2234 (Australia)

Publication Date:: Sun Jul 15 00:00:00 EDT 2012

OSTI Identifier:: 22012197

Resource Type:: Journal Article

Journal Name:: Journal of Solid State Chemistry

Additional Journal Information:: Journal Volume: . 191; Other Information: Copyright (c) 2012 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:: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTROSCOPY; NEUTRON DIFFRACTION; ORTHORHOMBIC LATTICES; OXIDES; REFLECTION; SPACE GROUPS; STRONTIUM; SYNCHROTRONS; TETRAGONAL LATTICES; TUNGSTEN BRONZE; X RADIATION

Citation Formats


                    Lee, Eunhye, Park, Cheol-Hee, Shoemaker, Daniel P, Avdeev, Maxim, and Kim, Young-Il. Crystal structure analysis of tungsten bronzes {beta}-SrTa{sub 2}O{sub 6} and {beta} Prime -SrTa{sub 2}O{sub 6} by synchrotron X-ray and neutron powder diffraction.  United States: N. p., 2012. 
        Web.  doi:10.1016/J.JSSC.2012.03.047.

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                    Lee, Eunhye, Park, Cheol-Hee, Shoemaker, Daniel P, Avdeev, Maxim, & Kim, Young-Il. Crystal structure analysis of tungsten bronzes {beta}-SrTa{sub 2}O{sub 6} and {beta} Prime -SrTa{sub 2}O{sub 6} by synchrotron X-ray and neutron powder diffraction.  United States.  https://doi.org/10.1016/J.JSSC.2012.03.047

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                    Lee, Eunhye, Park, Cheol-Hee, Shoemaker, Daniel P, Avdeev, Maxim, and Kim, Young-Il. 2012.  
        "Crystal structure analysis of tungsten bronzes {beta}-SrTa{sub 2}O{sub 6} and {beta} Prime -SrTa{sub 2}O{sub 6} by synchrotron X-ray and neutron powder diffraction".  United States.  https://doi.org/10.1016/J.JSSC.2012.03.047.

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@article{osti_22012197,

  title        = {Crystal structure analysis of tungsten bronzes {beta}-SrTa{sub 2}O{sub 6} and {beta} Prime -SrTa{sub 2}O{sub 6} by synchrotron X-ray and neutron powder diffraction},

  author       = {Lee, Eunhye and Park, Cheol-Hee and Shoemaker, Daniel P and Avdeev, Maxim and Kim, Young-Il},

  abstractNote = {Strontium ditantalum oxide SrTa{sub 2}O{sub 6} exists in {alpha}-, {beta}-, and {beta} Prime -polymorphs. Herein the crystal structures of the latter two were studied using synchrotron X-ray and constant-wavelength neutron powder diffraction. While {beta} Prime -SrTa{sub 2}O{sub 6} [space group P4/mbm, a=12.47099(1) A, c=3.898210(5) A, V=606.271(2) Angstrom-Sign {sup 3}, Z=5] belongs to the regular tetragonal tungsten bronze (TTB) family, it contains locally disordered strontium atoms within the pentagonal channel. {beta}-SrTa{sub 2}O{sub 6} [space group Pnam, a=12.36603(2) Angstrom-Sign , b=12.43467(2) A, c=7.72403(1) A, V=1187.705(4) Angstrom-Sign {sup 3}, Z=10] can be described as an orthorhombic modification of the TTB, where the octahedral tilting distortion effectively alleviates the bonding strains around TaO{sub 6} and SrO{sub 13} polyhedra. For comparison, rynersonite type {alpha}-SrTa{sub 2}O{sub 6} [space group Pnma, a=11.00610(6) Angstrom-Sign , b=7.63397(3) Angstrom-Sign , c=5.62634(3) Angstrom-Sign , V=472.727(5) Angstrom-Sign {sup 3}, and Z=4] is built from edge-shared dimer units of TaO{sub 6} octahedra. As measured by diffuse-reflection absorption spectroscopy, {alpha}-, {beta}-, and {beta} Prime -SrTa{sub 2}O{sub 6} have indirect band gap energies of 4.4, 4.0, and 3.8 eV, respectively. - Graphical Abstract: Difference Fourier map for {beta} Prime -SrTa{sub 2}O{sub 6} at z=0. Highlights: Black-Right-Pointing-Pointer Structure refinements of {beta}-SrTa{sub 2}O{sub 6} and {beta} Prime -SrTa{sub 2}O{sub 6}. Black-Right-Pointing-Pointer Strontium disorder in tetragonal tungsten bronze {beta} Prime -SrTa{sub 2}O{sub 6}. Black-Right-Pointing-Pointer Orthorhombic distortion and cell doubling in {beta}-SrTa{sub 2}O{sub 6}.},

  doi          = {10.1016/J.JSSC.2012.03.047},

  url          = {https://www.osti.gov/biblio/22012197},
  journal      = {Journal of Solid State Chemistry},

  issn         = {0022-4596},

  number       = ,

  volume       = . 191,

  place        = {United States},

  year         = {Sun Jul 15 00:00:00 EDT 2012},

  month        = {Sun Jul 15 00:00:00 EDT 2012}

}

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