TY - JOUR
T1 - Modulated structure of the pseudohexagonal InFe1-x-4δTix+3δO3+x/2 (x = 0.61) composite crystal
AU - Michiue, Yuichi
AU - Onoda, Mitsuko
AU - Watanabe, Mamoru
AU - Brown, Francisco
AU - Kimizuka, Noboru
PY - 2001/8
Y1 - 2001/8
N2 - The structure of pseudohexagonal-type InFe1-x-4δTix+3δO3+x/2 (x = 0.61, δ = 0.04), indium iron titanium oxide, was refined on the basis of a four-dimensional superspace group. The crystal has a compositely modulated structure consisting of two orthorhombic subsystems mutually incommensurate in b. The first subsystem InFe1-x-4δTix+3δO2 has a delafossite structure with lattice parameters a = 5.835 (3), b1 = 3.349 (1) and c = 12.082 (7) Å. The second subsystem with b2 = 2.568 (6) Å consists of O atoms. The superspace group of the overall structure is Ccmm(1, 1.305, 0)s00, which can be converted to Amam(0, 0, 0.305)0s0 (No. 63.8). Refinement on 1105 unique reflections converged to R = 0.0303 and wR = 0.0325 with 63 structural parameters. The structure of the first subsystem is the alternate stacking of an edge-shared InO6 octahedral layer and an Fe/Ti triangle-lattice plane along c. A sheet of O atoms in the second subsystem is also extending on the Fe/Ti plane, where displacive modulation of atoms is prominent.
AB - The structure of pseudohexagonal-type InFe1-x-4δTix+3δO3+x/2 (x = 0.61, δ = 0.04), indium iron titanium oxide, was refined on the basis of a four-dimensional superspace group. The crystal has a compositely modulated structure consisting of two orthorhombic subsystems mutually incommensurate in b. The first subsystem InFe1-x-4δTix+3δO2 has a delafossite structure with lattice parameters a = 5.835 (3), b1 = 3.349 (1) and c = 12.082 (7) Å. The second subsystem with b2 = 2.568 (6) Å consists of O atoms. The superspace group of the overall structure is Ccmm(1, 1.305, 0)s00, which can be converted to Amam(0, 0, 0.305)0s0 (No. 63.8). Refinement on 1105 unique reflections converged to R = 0.0303 and wR = 0.0325 with 63 structural parameters. The structure of the first subsystem is the alternate stacking of an edge-shared InO6 octahedral layer and an Fe/Ti triangle-lattice plane along c. A sheet of O atoms in the second subsystem is also extending on the Fe/Ti plane, where displacive modulation of atoms is prominent.
UR - http://www.scopus.com/inward/record.url?scp=0009910253&partnerID=8YFLogxK
U2 - 10.1107/S0108768101005432
DO - 10.1107/S0108768101005432
M3 - Artículo
SN - 0108-7681
VL - 57
SP - 458
EP - 465
JO - Acta Crystallographica Section B: Structural Science
JF - Acta Crystallographica Section B: Structural Science
IS - 4
ER -