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Volumn , Issue 1, 2004, Pages 23-29

Charge density analysis of two polymorphs of antimony(III) oxide

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); BONDING; CARRIER CONCENTRATION; CRYSTAL STRUCTURE; MOLECULES; TOPOLOGY; X RAY DIFFRACTION ANALYSIS;

EID: 1642460620     PISSN: 14779226     EISSN: None     Source Type: Journal    
DOI: 10.1039/b312550e     Document Type: Article
Times cited : (49)

References (49)
  • 9
    • 1642427476 scopus 로고    scopus 로고
    • note
    • In the sublimation vessel, both valentine and senarmontite formed. Diffraction data on valentine (Pccn) was also collected in the same manner as described for senarmontite, but the crystal shape was anomalous and the analytical absorption correction did not model the effect well. Hence multipole refinements reconstructed the electrond density distribution poorly. The revelant structural parameters obtained from a spherical atom refinement are: a = 4.8996(3) Å, b = 12.4490(7) Å, c = 5.4103(3) Å, α = β = γ = 90°. Sb (0.04064, 0.12753, 0.17784), O(1) (1/4, 1/4, 0.0209), O(2) (0.1509, 0.0587, -0.1454). Full crystallographic details are included in the CIF file.
  • 12
    • 0003761041 scopus 로고    scopus 로고
    • TeXsan for windows: Single crystal structure analysis software
    • Molecular Structure Corporation, The Woodlands, TX
    • teXsan for Windows: Single crystal structure analysis software, Molecular Structure Corporation, The Woodlands, TX, 1997-1998.
    • (1997)
  • 17
    • 1642427477 scopus 로고
    • ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge, TN
    • C. K. Johnson, ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge, TN, 1976
    • (1976)
    • Johnson, C.K.1
  • 18
    • 0004232315 scopus 로고    scopus 로고
    • Xtal3.6 System
    • ed. S. R. Hall, D. J. du Boulay and R. Olthof-Hazekamp, University of Western Australia
    • Xtal3.6 System, ed. S. R. Hall, D. J. du Boulay and R. Olthof-Hazekamp, University of Western Australia, 1999.
    • (1999)
  • 24
    • 1642509361 scopus 로고    scopus 로고
    • note
    • 32- were refined unconstrained.
  • 28
    • 1642427478 scopus 로고    scopus 로고
    • Billy - Basis set optimization script for CRYSTAL98 calculations
    • University of Cambridge, UK
    • M. D. Towler, Billy - Basis set optimization script for CRYSTAL98 calculations, University of Cambridge, UK, 2000
    • (2000)
    • Towler, M.D.1
  • 29
    • 1642550273 scopus 로고    scopus 로고
    • CRYSTAL 98 Resource page
    • M. D. Towler, CRYSTAL 98 Resource page: (http://www.tcm.phy.cam.ac.uk/-mdt26/crystal.html), 2001.
    • (2001)
    • Towler, M.D.1
  • 30
    • 1642468590 scopus 로고    scopus 로고
    • note
    • In comparison, Mulliken charges obtained from the CRYSTAL98 calculations are somewhat greater: for senarmontite, +1.76 on Sb, and -1.17 on O, and for valentine, +1.77 on Sb, -1.23 on O(1) and -1.15 on O(2).
  • 48
    • 0003422019 scopus 로고    scopus 로고
    • Wavefunction Inc., 18401 Von Karman Ave., Irvine CA 92715, USA. The DN* basis set is slightly larger than the common 6-31G* basis set
    • SPARTAN version 5.0, Wavefunction Inc., 18401 Von Karman Ave., Irvine CA 92715, USA. The DN* basis set is slightly larger than the common 6-31G* basis set.
    • SPARTAN Version 5.0
  • 49
    • 1642468592 scopus 로고    scopus 로고
    • note
    • We note that in this study, and most likely other studieds involving heavy atoms, proper treatment of absorption is vital, and in some cases it may be a greater problem than extinction. For senarmontite, if the most heavily extinction-affected reflections were removed from the refinement very little changed, but small optimisations made to the crystal dimensions, subsequently used in the absorption correction, substantially altered the deformation density and derived properties.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.