Tin-, titanium-, and magnesium-doped α-Cr2O3:: characterisation and rationalisation of the structures

被引:25
作者
Ayub, I [1 ]
Berry, FJ [1 ]
Johnson, C [1 ]
Johnson, DA [1 ]
Moore, EA [1 ]
Ren, XL [1 ]
Widatallah, HM [1 ]
机构
[1] Open Univ, Dept Chem, Milton Keynes MK7 6AA, Bucks, England
关键词
alpha-Cr2O3; structure of doped alpha-Cr2O3;
D O I
10.1016/S0038-1098(02)00213-2
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Tin- and titanium-doped alpha-Cr2O3 have been prepared by the calcination of precipitates. Rietveld structure refinement of the X-ray powder diffraction patterns shows that the dopant metals occupy interstitial sites and partially substitute on octahedral chromium sites in the corundum-related alpha-Cr2O3 structure. Interatomic potential calculations show that such defects are energetically more favourable than the exclusive substitution of chromium or the occupation by the dopant of interstitial sites in alpha-Cr2O3 with charge balance being achieved by an appropriate number of cation vacancies. However, the attempted incorporation of magnesium within alpha-Cr2O3 results in the formation of spinel-related MgCr2O4. The observation is rationalised in terms of the greater thermodynamic stability of the spinel-related structure. (C) 2002 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码:141 / 145
页数:5
相关论文
共 15 条
  • [1] Alberts H. L., 1976, Journal of Magnetism and Magnetic Materials, V2, P327, DOI 10.1016/0304-8853(76)90044-5
  • [2] Structural characterization of divalent magnesium-doped α-Fe2O3
    Berry, FJ
    Bohorquez, A
    Greaves, C
    McManus, J
    Moore, EA
    Mortimer, M
    [J]. JOURNAL OF SOLID STATE CHEMISTRY, 1998, 140 (02) : 428 - 430
  • [3] The structural characterization of tin- and titanium-doped alpha-Fe2O3 prepared by hydrothermal synthesis
    Berry, FJ
    Greaves, C
    McManus, JG
    Mortimer, M
    Oates, G
    [J]. JOURNAL OF SOLID STATE CHEMISTRY, 1997, 130 (02) : 272 - 276
  • [4] Berry FJ, 1999, SOLID STATE COMMUN, V109, P207, DOI 10.1016/S0038-1098(98)00494-3
  • [5] SELF-CONSISTENT INTERATOMIC POTENTIALS FOR THE SIMULATION OF BINARY AND TERNARY OXIDES
    BUSH, TS
    GALE, JD
    CATLOW, CRA
    BATTLE, PD
    [J]. JOURNAL OF MATERIALS CHEMISTRY, 1994, 4 (06) : 831 - 837
  • [6] DIELECTRIC CONSTANT OF CR2O3 CRYSTALS
    FANG, PH
    BROWER, WS
    [J]. PHYSICAL REVIEW, 1963, 129 (04): : 1561 - &
  • [7] GULP: A computer program for the symmetry-adapted simulation of solids
    Gale, JD
    [J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (04): : 629 - 637
  • [8] LUSOVSKY G, 1977, PHYS REV B, V16, P5452
  • [9] Experimental and computational study of the gas-sensor behaviour and surface chemistry of the solid-solution Cr2-xTixO3 (x≤0.5)
    Niemeyer, D
    Williams, DE
    Smith, P
    Pratt, KFE
    Slater, B
    Catlow, CRA
    Stoneham, AM
    [J]. JOURNAL OF MATERIALS CHEMISTRY, 2002, 12 (03) : 667 - 675
  • [10] OHARI S, 1977, PHYS REV B, V16, P1717