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Acta Cryst. (2014). A70, C1763
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Structural models for the new layered germanates ScInGe2O7 and ScFeGe2O7 were analyzed within the framework of symmetry relations between space groups. These compounds were supposed to be hettotypes of the thortveitite mineral, (Sc,Y)2Si2O7, which was considered as the aristotype. Thortveitite crystallizes in the monoclinic system, and the symmetry is described by the space group type C2/m. Other monoclinic hettotypes for the thortveitite are FeInGe2O7 (PDF 01-070-8447, ICSD - 94487), space group C2/m (No. 12); TbInGe2O7 (PDF 01-072-6515, ICSD - 96360), space group C2/c (No. 15); and FeYGe2O7 (PDF 01-072-6099, ICSD - 95935), space group P21/m (No. 11). All these space groups are related by symmetry. By the use of these relations, we proposed starting models for the crystal structures of ScInGe2O7 and ScFeGe2O7. For ScInGe2O7 this was found to be isostructural to FeInGe2O7 reported by our laboratory [1]. The structural data for this compound were obtained by conventional Rietveld refinement of the powder diffraction data of X-rays, using the GSAS program and EXPGUI [2, 3] interface. For ScFeGe2O7 the symmetry related structural model was found in the triclinic system by symmetry reduction from the space group C2/m (unique axis b) to the triclinic space group P1 (figure 1). Rietveld refinement was performed reaching to the following results: lattice parameters a = 5.3434 (8), b = 5.3145 (8), c = 4.8732 (7 ) Å, α = 99 468 (2), β = 97 257 (2), γ = 104 609 (2) 0, V = 130.03 (5) A3, Z = 1; WRp = 0.047, Rp = 0.04 and reduced χ2 of 2.176 for 64 variables. This study was sponsored by CONACyT project CB-2011/167624.
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