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Symmetry reduction in the basic structure of thortveitite-type compound FeInGe2O7mC22 (C12/m1, No. 12) promoted by the incorporation of yttrium in the formula FeIn1−xYxGe2O7 gives rise to a derivative structure called thortveitite-like AA′Ge2O7mP44, with symmetry described by the space group P121/m1 (No. 11) for x = 0.50, 0.75 and 0.90. The structure remains unchanged within the structural type of thortveitite when x = 0.25. In order to establish structural models for performing a Rietveld refinement to the derivative structure, symmetry relations between space groups connecting the basic and derivative structures were used. The higher contrast to X-rays of Fe3+, In3+ and Y3+ as well as by the behaviour during the refinements of the isotropic thermal displacements, the values of interatomic distances and calculated bond-valence sums for each atom in the asymmetric unit, were helpful for elucidating the relocation of cations in the different available crystallographic sites generated by the symmetry reduction.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520618009654/ra5035sup1.cif
Contains datablocks global, Y25, Y50, Y75, Y90

CCDC references: 434316; 434317; 434310

Computing details top

For all structures, program(s) used to refine structure: GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013).

(Y25) top
Crystal data top
FeGe2In0.75O7Y0.25β = 102.519 (3)°
Mr = 421.36V = 266.94 (3) Å3
Monoclinic, C2/mZ = 2
a = 6.5501 (12) ÅCu Kα radiation
b = 8.5635 (4) ÅT = 300 K
c = 4.8749 (6) Å
Data collection top
Bruker D8 advance
diffractometer
2θmax = 110.015°, 2θstep = 0.019°
Refinement top
Least-squares matrix: full5455 data points
Rp = 0.051Profile function: Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)2+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)2, X & Y in centideg 2.000, -2.000, 5.000, 0.000, 0.000, 0.002, Crystallite size model "isotropic" for Fe In 0.75 Y 0.25 Ge2 O7 (microns) parameters: Size, G/L mix 1.000, 1.000, Mustrain model "generalized" for Fe In 0.75 Y 0.25 Ge2 O7 (106) parameters: S400, S040, S004, S220, S202, S022, S301, S103, S121, G/L mix 161301.868, 10834.480, 54470.004, 28956.494, 106226.688, 1197.624, 195253.716, -13862.079, 17449.390, 1.000,
Rwp = 0.07150 parameters
Rexp = 0.032Background function: Background function: "chebyschev" function with 24 terms: 669.8(29), -77(12), -4.9(3)e2, 5.3(10)e2, 3.19(11)e3, -3.42(22)e3, -5.78(4)e3, 7.42(4)e3, -6.2(10)e2, -3.15(17)e3, 7.80(7)e3, -6.60(18)e3, 911(24), 1.80(6)e3, -4.37(8)e3, 3.84(12)e3, -4.85(11)e3, 2.90(22)e3, 3.25(9)e3, -1.18(20)e3, -1631(17), -5.5(4)e2, 2.59(16)e3, -1.66(31)e3,
R(F2) = 0.06202Preferred orientation correction: March-Dollase correction coef. = 1.000 axis = [0, 0, 1]
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Fe10.000000.3055 (3)0.000000.0247 (11)*0.500000
In10.000000.305500.000000.0247*0.375000
Y10.000000.305500.000000.0247*0.125000
Ge10.2329 (5)0.000000.4110 (7)0.0357 (13)*
O10.000000.000000.500000.045 (3)*
O20.401 (2)0.000000.748 (3)0.0453*
O30.2400 (13)0.1674 (10)0.2193 (15)0.0453*
Geometric parameters (Å, º) top
In1—In1i3.3311Ge1—O3vii1.718 (8)
In1—O2ii2.087 (7)O1—Ge11.674 (3)
In1—O2iii2.087 (7)O1—Ge1viii1.674 (3)
In1—O32.070 (8)O2—In1ix2.087 (7)
In1—O3iv2.070 (8)O2—In1x2.087 (7)
In1—O3v2.210 (7)O2—Ge11.769 (11)
In1—O3vi2.210 (7)O3—In12.070 (8)
Fe1—In1i3.331 (2)O3—In1v2.210 (7)
Fe1—O2ii2.087 (7)O3—Ge11.718 (8)
Fe1—O2iii2.087 (7)Y1—In1i3.3311
Fe1—O32.070 (8)Y1—O2ii2.087 (7)
Fe1—O3iv2.070 (8)Y1—O2iii2.087 (7)
Fe1—O3v2.210 (7)Y1—O32.070 (8)
Fe1—O3vi2.210 (7)Y1—O3iv2.070 (8)
Ge1—O11.674 (3)Y1—O3v2.210 (7)
Ge1—O21.769 (11)Y1—O3vi2.210 (7)
Ge1—O31.718 (8)
O2ii—In1—O2iii74.1 (5)In1—O3—Ge1130.6 (5)
O2ii—In1—O3149.8 (4)O2ii—Y1—O2iii74.1 (5)
O2iii—In1—O392.7 (4)O2ii—Y1—O3149.8 (4)
O2ii—In1—O3iv92.7 (4)O2iii—Y1—O392.7 (4)
O2iii—In1—O3iv149.8 (4)O2ii—Y1—O3iv92.7 (4)
O3—In1—O3iv110.3 (5)O2iii—Y1—O3iv149.8 (4)
O1—Ge1—O2100.2 (5)O3—Y1—O3iv110.3 (5)
O1—Ge1—O3105.9 (3)O2ii—Y1—O3v78.8 (5)
O2—Ge1—O3114.9 (3)O2iii—Y1—O3v91.5 (4)
O1—Ge1—O3vii105.9 (3)O3—Y1—O3v74.4 (3)
O2—Ge1—O3vii114.9 (3)O3iv—Y1—O3v112.9 (3)
O3—Ge1—O3vii113.2 (6)O2ii—Y1—O3vi91.5 (4)
Ge1—O1—Ge1viii180O2iii—Y1—O3vi78.8 (5)
In1ix—O2—In1x105.9 (5)O3—Y1—O3vi112.9 (3)
In1ix—O2—Ge1126.7 (3)O3iv—Y1—O3vi74.4 (3)
In1x—O2—Ge1126.7 (3)O3v—Y1—O3vi168.0 (4)
Symmetry codes: (i) x, y+1, z; (ii) x1/2, y+1/2, z1; (iii) x+1/2, y+1/2, z+1; (iv) x, y, z; (v) x+1/2, y+1/2, z; (vi) x1/2, y+1/2, z; (vii) x, y, z; (viii) x, y, z+1; (ix) x+1/2, y1/2, z+1; (x) x+1/2, y+1/2, z+1.
(Y50) top
Crystal data top
FeGe2In0.5O7Y0.5β = 101.925 (5)°
Mr = 414.89V = 536.95 (7) Å3
Monoclinic, P121/m1Z = 4
a = 6.5986 (10) ÅCu Kα radiation
b = 8.5629 (5) ÅT = 300 K
c = 9.7125 (17) Å
Data collection top
Bruker D8 advance
diffractometer
2θmax = 110.015°, 2θstep = 0.019°
Refinement top
Least-squares matrix: full5455 data points
Rp = 0.056Profile function: Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)2+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)2, X & Y in centideg 2.000, -2.000, 5.000, 0.000, 0.000, 0.002, Crystallite size model "isotropic" for Fe In 0.5 Y 0.5 Ge 2 O 7 (microns) parameters: Size, G/L mix 1.000, 1.000, Mustrain model "generalized" for Fe In 0.5 Y 0.5 Ge 2 O 7 (106) parameters: S400, S040, S004, S220, S202, S022, S301, S103, S121, G/L mix 363324.362, 19218.581, 3038.642, 32193.942, 69752.738, -2025.851, 280444.257, -8436.553, 13696.591, 1.000,
Rwp = 0.07584 parameters
Rexp = 0.032Background function: Background function: "chebyschev" function with 24 terms: 698(4), -45(16), -9.7(4)e2, -2.5(12)e2, -1.74(13)e3, -1.3527(25)e5, 1.2358(4)e5, 2.84050(5)e6, -1.08721(12)e6, -2.505549(20)e7, 4.87275(9)e6, 1.2061868(21)e8, -1.2843476(26)e7, -3.5081609(8)e8, 2.048631(9)e7, 6.4435235(13)e8, -1.931310(13)e7, -7.5322886(25)e8, 9.80186(10)e6, 5.4404485(24)e8, -1.982892(18)e6, -2.2156320(5)e8, -5.523(18)e4, 3.89428(4)e7,
R(F2) = 0.06176Preferred orientation correction: March-Dollase correction coef. = 1.000 axis = [0, 0, 1]
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Fe10.749 (3)0.0506 (8)0.7429 (17)0.044 (3)*0.209205
In10.74860.05060.74290.0438*0.290795
Y10.74860.05060.74290.0438*0.500000
Fe20.764 (4)0.0553 (11)0.244 (2)0.036 (3)*0.790795
In20.7640.05530.24410.036*0.209205
Ge10.017 (3)0.750000.9489 (19)0.020 (6)*
Ge20.544 (3)0.750000.0294 (17)0.010 (5)*
Ge30.965 (4)0.750000.460 (2)0.058 (9)*
Ge40.506 (4)0.750000.561 (3)0.086 (12)*
O10.751 (4)0.750000.057 (5)0.042 (4)*
O20.772 (5)0.750000.560 (5)0.042*
O30.172 (10)0.750000.119 (4)0.042*
O40.410 (6)0.750000.854 (3)0.042*
O50.171 (7)0.750000.608 (4)0.042*
O60.348 (11)0.750000.392 (5)0.042*
O70.019 (9)0.9438 (17)0.894 (4)0.042*
O80.519 (8)0.892 (4)0.155 (4)0.042*
O90.932 (9)0.923 (3)0.364 (4)0.042*
O100.455 (9)0.920 (3)0.648 (5)0.042*
Geometric parameters (Å, º) top
Fe1—Fe2i3.32 (2)Ge1—O7xi1.743 (8)
Fe1—O1ii3.22 (3)Ge2—O11.746 (8)
Fe1—O2iii3.15 (3)Ge2—O4xii1.751 (8)
Fe1—O3iv2.17 (2)Ge2—O81.750 (8)
Fe1—O6iv2.17 (2)Ge2—O8xi1.750 (8)
Fe1—O7v2.26 (5)Ge3—O21.757 (8)
Fe1—O8vi2.25 (3)Ge3—O5xiii1.758 (8)
Fe1—O9vii2.54 (5)Ge3—O91.745 (8)
Fe1—O10iii2.26 (5)Ge3—O9xi1.745 (8)
In1—Fe2i3.32 (2)Ge4—O21.758 (8)
In1—O3iv2.169 (18)Ge4—O61.750 (8)
In1—O6iv2.17 (2)Ge4—O101.748 (8)
In1—O7v2.26 (5)Ge4—O10xi1.748 (8)
In1—O8vi2.25 (4)O1—Ge1xiv1.744 (8)
In1—O9vii2.54 (5)O1—Ge21.746 (8)
In1—O10iii2.26 (5)O2—Ge31.757 (8)
Y1—Fe2i3.32 (2)O2—Ge41.758 (8)
Y1—O3iv2.169 (18)O3—Fe1xv2.17 (2)
Y1—O6iv2.17 (2)O3—Fe1vi2.17 (2)
Y1—O7v2.26 (5)O3—Ge1xii1.751 (8)
Y1—O8vi2.25 (4)O4—Fe2xv2.13 (2)
Y1—O9vii2.54 (5)O4—Fe2vi2.13 (2)
Y1—O10iii2.26 (5)O4—Ge2x1.751 (8)
Fe2—Fe1i3.32 (2)O5—Fe2xv2.19 (3)
Fe2—Fe2viii3.335 (19)O5—Fe2vi2.19 (3)
Fe2—O4iv2.13 (2)O5—Ge3xvi1.758 (8)
Fe2—O5iv2.19 (3)O6—Fe1xv2.17 (2)
Fe2—O7vi2.16 (4)O6—Fe1vi2.17 (2)
Fe2—O8iii2.18 (4)O6—Ge41.750 (8)
Fe2—O9iii1.83 (3)O7—Fe1xvii2.26 (5)
Fe2—O10vi1.96 (4)O7—Fe2vi2.16 (4)
In2—Fe1i3.320 (18)O7—Ge11.743 (8)
In2—Fe2viii3.335 (9)O8—Fe1vi2.25 (3)
In2—O4iv2.133 (17)O8—Fe2xviii2.18 (4)
In2—O5iv2.19 (3)O8—Ge21.750 (8)
In2—O7vi2.16 (4)O9—Fe1vii2.54 (5)
In2—O8iii2.18 (4)O9—Fe2xviii1.83 (3)
In2—O9iii1.83 (3)O9—Ge31.745 (8)
In2—O10vi1.96 (4)O10—Fe1xviii2.26 (5)
Ge1—O1ix1.744 (8)O10—Fe2vi1.96 (4)
Ge1—O3x1.751 (8)O10—Ge41.748 (8)
Ge1—O71.743 (8)
O3iv—Y1—O6iv76.1 (6)O1—Ge2—O4xii79 (2)
O3iv—Y1—O7v81.8 (12)O1—Ge2—O8122 (2)
O6iv—Y1—O7v144.0 (18)O4xii—Ge2—O8125 (2)
O3iv—Y1—O8vi71 (2)O1—Ge2—O8xi122 (2)
O6iv—Y1—O8vi86 (2)O4xii—Ge2—O8xi125 (2)
O7v—Y1—O8vi112.7 (17)O8—Ge2—O8xi88 (3)
O3iv—Y1—O10iii136 (2)O2—Ge3—O5xiii95 (2)
O6iv—Y1—O10iii91.2 (17)O2—Ge3—O9106 (2)
O7v—Y1—O10iii124.1 (9)O5xiii—Ge3—O9115 (2)
O8vi—Y1—O10iii66.8 (11)O2—Ge3—O9xi106 (2)
O4iv—In2—O7vi95.0 (15)O5xiii—Ge3—O9xi115 (2)
O4iv—In2—O9iii165.7 (14)O9—Ge3—O9xi116 (3)
O7vi—In2—O9iii90.1 (17)O2—Ge4—O6113 (4)
O4iv—In2—O10vi76.4 (16)O2—Ge4—O10107 (2)
O7vi—In2—O10vi171 (2)O6—Ge4—O10109 (3)
O9iii—In2—O10vi98 (2)O2—Ge4—O10xi107 (2)
O1ix—Ge1—O3x115 (4)O6—Ge4—O10xi109 (3)
O1ix—Ge1—O793.5 (19)O10—Ge4—O10xi113 (3)
O3x—Ge1—O7104 (2)Ge1xiv—O1—Ge2150 (3)
O1ix—Ge1—O7xi93.5 (19)Ge3—O2—Ge4148 (4)
O3x—Ge1—O7xi104 (2)Fe2xviii—O9—Ge3149 (4)
O7—Ge1—O7xi144 (3)
Symmetry codes: (i) x+2, y, z+1; (ii) x, y1, z+1; (iii) x, y1, z; (iv) x+1, y1/2, z+1; (v) x+1, y1, z; (vi) x+1, y+1, z+1; (vii) x+2, y+1, z+1; (viii) x, y+3/2, z; (ix) x1, y, z+1; (x) x, y, z+1; (xi) x, y+5/2, z; (xii) x, y, z1; (xiii) x+1, y, z; (xiv) x+1, y, z1; (xv) x+1, y+1/2, z+1; (xvi) x1, y, z; (xvii) x1, y+1, z; (xviii) x, y+1, z.
(Y75) top
Crystal data top
FeGe2In0.25O7Y0.75β = 101.218 (3)°
Mr = 408.41V = 540.75 (6) Å3
Monoclinic, P121/m1Z = 4
a = 6.6484 (7) ÅCu Kα radiation
b = 8.5648 (4) ÅT = 300 K
c = 9.6815 (11) Å
Data collection top
Bruker D8 advance
diffractometer
2θmax = 110.015°, 2θstep = 0.019°
Refinement top
Least-squares matrix: full5455 data points
Rp = 0.054Profile function: Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)2+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)2, X & Y in centideg 2.000, -2.000, 5.000, 0.000, 0.000, 0.002, Crystallite size model "isotropic" for Fe In 0.25 Y 0.75 Ge 2 O 7 (microns) parameters: Size, G/L mix 1(20)e1, 1.000, Mustrain model "generalized" for Fe In 0.25 Y 0.75 Ge 2 O 7 (106) parameters: S400, S040, S004, S220, S202, S022, S301, S103, S121, G/L mix 108071.203, 14067.607, 3272.259, 16254.503, 24931.495, -284.193, 78003.264, 2546.782, -542.581, 1.000,
Rwp = 0.07593 parameters
Rexp = 0.032Background function: Background function: "chebyschev" function with 32 terms: 691(4), 49(12), -5.09(5)e3, -3.031(8)e4, 1.8487(22)e5, 1.68572(11)e6, -2.99915(19)e6, -4.145656(7)e7, 2.704722(21)e7, 5.5800223(4)e8, -1.6257405(6)e8, -4.62843601(9)e9, 7.5633787(18)e8, 2.540510150(10)e10, -2.90892201(23)e9, -9.653089526(7)e10, 8.98161040(17)e9, 2.61078082580(26)e11, -2.102414170(6)e10, -5.1007652553(6)e11, 3.581457900(13)e10, 7.2210372140(10)e11, -4.317915902(24)e10, -7.3385632605(12)e11, 3.572028764(27)e10, 5.2188253926(10)e11, -1.924956594(19)e10, -2.4656056517(5)e11, 6.08179886(5)e9, 6.951635866(6)e10, -8.544791(4)e8, -8.85125663(19)e9,
R(F2) = 0.05021Preferred orientation correction: March-Dollase correction coef. = 1.000 axis = [0, 0, 1]
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Fe10.756 (3)0.0451 (6)0.7535 (17)0.042 (2)*0.0500000
In10.75610.04510.75350.0418*0.200000
Y10.75610.04510.75350.0418*0.750000
Fe20.760 (5)0.0552 (9)0.252 (3)0.028 (3)*0.950000
In20.7600.05520.25190.0279*0.0500000
Ge10.014 (3)0.750000.954 (2)0.032 (8)*
Ge20.540 (4)0.750000.0296 (18)0.007 (6)*
Ge30.953 (5)0.750000.470 (2)0.057 (10)*
Ge40.483 (3)0.750000.562 (2)0.028 (8)*
O10.747 (4)0.750000.060 (5)0.045 (3)*
O20.746 (4)0.750000.558 (6)0.045*
O30.175 (8)0.750000.119 (3)0.045*
O40.358 (10)0.750000.873 (5)0.045*
O50.152 (9)0.750000.618 (6)0.045*
O60.379 (9)0.750000.382 (2)0.045*
O70.031 (10)0.915 (3)0.851 (4)0.045*
O80.552 (8)0.898 (3)0.155 (3)0.045*
O90.952 (9)0.923 (3)0.374 (3)0.045*
O100.447 (10)0.939 (2)0.622 (4)0.045*
Geometric parameters (Å, º) top
Fe1—Fe2i3.34 (3)Ge1—O7xi1.742 (8)
Fe1—O1ii3.12 (3)Ge2—O11.758 (8)
Fe1—O2iii3.15 (3)Ge2—O4xii1.750 (8)
Fe1—O3iv2.143 (16)Ge2—O81.743 (8)
Fe1—O6iv2.270 (19)Ge2—O8xi1.743 (8)
Fe1—O7v2.19 (6)Ge3—O21.760 (8)
Fe1—O8vi2.44 (5)Ge3—O5xiii1.751 (8)
Fe1—O9vii2.51 (5)Ge3—O91.745 (8)
Fe1—O10iii2.38 (6)Ge3—O9xi1.745 (8)
In1—Fe2i3.34 (3)Ge4—O21.755 (8)
In1—O3iv2.143 (15)Ge4—O61.746 (8)
In1—O6iv2.270 (17)Ge4—O101.751 (8)
In1—O7v2.19 (6)Ge4—O10xi1.751 (8)
In1—O8vi2.44 (5)O1—Ge1xiv1.753 (8)
In1—O9vii2.51 (5)O1—Ge21.758 (8)
In1—O10iii2.38 (6)O2—Ge31.760 (8)
Y1—Fe2i3.34 (3)O2—Ge41.755 (8)
Y1—O3iv2.143 (15)O3—Fe1xv2.143 (16)
Y1—O6iv2.270 (17)O3—Fe1vi2.143 (16)
Y1—O7v2.19 (6)O3—Ge1xii1.745 (8)
Y1—O8vi2.44 (5)O4—Fe2xv2.12 (2)
Y1—O9vii2.51 (5)O4—Fe2vi2.12 (2)
Y1—O10iii2.38 (6)O4—Ge2x1.750 (8)
Fe2—Fe1i3.34 (3)O5—Fe2xv2.10 (3)
Fe2—Fe2viii3.336 (15)O5—Fe2vi2.10 (3)
Fe2—O4iv2.12 (2)O5—Ge3xvi1.751 (8)
Fe2—O5iv2.10 (3)O6—Fe1xv2.270 (19)
Fe2—O7vi1.88 (6)O6—Fe1vi2.270 (19)
Fe2—O8iii2.03 (4)O6—Ge41.746 (8)
Fe2—O9iii1.93 (5)O7—Fe1xvii2.19 (6)
Fe2—O10vi2.01 (6)O7—Fe2vi1.88 (6)
In2—Fe1i3.338 (18)O7—Ge11.742 (8)
In2—Fe2viii3.336 (8)O8—Fe1vi2.44 (5)
In2—O4iv2.118 (17)O8—Fe2xviii2.03 (4)
In2—O5iv2.10 (3)O8—Ge21.743 (8)
In2—O7vi1.88 (5)O9—Fe1vii2.51 (5)
In2—O8iii2.03 (4)O9—Fe2xviii1.93 (5)
In2—O9iii1.93 (4)O9—Ge31.745 (8)
In2—O10vi2.01 (5)O10—Fe1xviii2.38 (6)
Ge1—O1ix1.753 (8)O10—Fe2vi2.01 (6)
Ge1—O3x1.745 (8)O10—Ge41.751 (8)
Ge1—O71.742 (8)
O3iv—Y1—O6iv73.5 (4)O3x—Ge1—O7xi115 (2)
O3iv—Y1—O7v95.9 (14)O7—Ge1—O7xi108 (3)
O6iv—Y1—O7v147.8 (18)O1—Ge2—O4xii93 (3)
O4iv—In2—O5iv75.2 (5)O1—Ge2—O8114 (3)
O4iv—In2—O7vi80 (2)O4xii—Ge2—O8122 (2)
O5iv—In2—O7vi93 (3)O1—Ge2—O8xi114 (3)
O4iv—In2—O8iii96.6 (14)O4xii—Ge2—O8xi122 (2)
O5iv—In2—O8iii153 (2)O8—Ge2—O8xi93 (3)
O7vi—In2—O8iii110.7 (16)O2—Ge3—O5xiii98 (3)
O4iv—In2—O9iii160 (2)O2—Ge3—O9110 (3)
O5iv—In2—O9iii91.5 (13)O5xiii—Ge3—O9111 (2)
O7vi—In2—O9iii86 (2)O2—Ge3—O9xi110 (3)
O8iii—In2—O9iii101.7 (10)O5xiii—Ge3—O9xi111 (2)
O4iv—In2—O10vi96 (2)O9—Ge3—O9xi116 (3)
O5iv—In2—O10vi76 (2)O2—Ge4—O6100 (3)
O7vi—In2—O10vi169.4 (15)O2—Ge4—O10102 (2)
O8iii—In2—O10vi79.2 (16)O6—Ge4—O10106.1 (15)
O9iii—In2—O10vi95.3 (18)O2—Ge4—O10xi102 (2)
O1ix—Ge1—O3x120 (3)O6—Ge4—O10xi106.1 (15)
O1ix—Ge1—O798 (3)O10—Ge4—O10xi135 (3)
O3x—Ge1—O7115 (2)Ge1xiv—O1—Ge2147 (3)
O1ix—Ge1—O7xi98 (3)Ge3—O2—Ge4153 (4)
Symmetry codes: (i) x+2, y, z+1; (ii) x, y1, z+1; (iii) x, y1, z; (iv) x+1, y1/2, z+1; (v) x+1, y1, z; (vi) x+1, y+1, z+1; (vii) x+2, y+1, z+1; (viii) x, y+3/2, z; (ix) x1, y, z+1; (x) x, y, z+1; (xi) x, y+5/2, z; (xii) x, y, z1; (xiii) x+1, y, z; (xiv) x+1, y, z1; (xv) x+1, y+1/2, z+1; (xvi) x1, y, z; (xvii) x1, y+1, z; (xviii) x, y+1, z.
(Y90) top
Crystal data top
FeGe2In0.1O7Y0.9β = 100.899 (2)°
Mr = 404.52V = 541.36 (4) Å3
Monoclinic, P121/m1Z = 4
a = 6.6659 (5) ÅCu Kα radiation
b = 8.5545 (3) ÅT = 300 K
c = 9.6680 (8) Å
Data collection top
Bruker D8 advance
diffractometer
2θmax = 110.015°, 2θstep = 0.019°
Refinement top
Least-squares matrix: full5455 data points
Rp = 0.053Profile function: Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)2+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)2, X & Y in centideg 2.000, -2.000, 5.000, 0.000, 0.000, 0.002, Crystallite size model "isotropic" for Fe In 0.10 Y 0.90 Ge 2 O 7 (microns) parameters: Size, G/L mix 1.000, 1.000, Mustrain model "generalized" for Fe In 0.10 Y 0.90 Ge 2 O 7 (106) parameters: S400, S040, S004, S220, S202, S022, S301, S103, S121, G/L mix 24582.801, 10580.820, 2071.679, 7559.181, 9245.186, -470.066, 16767.908, 2602.016, -2305.206, 1.000,
Rwp = 0.07694 parameters
Rexp = 0.028Background function: Background function: "chebyschev" function with 34 terms: 916(4), 282(14), -4.07(6)e3, -2.877(9)e4, 1.3902(25)e5, 1.32610(11)e6, -4.09034(19)e6, -3.268858(9)e7, 8.151639(25)e7, 4.6106403(3)e8, -1.00723582(8)e9, -4.04323665(10)e9, 7.97281661(17)e9, 2.352511227(12)e10, -4.235044064(26)e10, -9.514506238(9)e10, 1.5662125942(23)e11, 2.7601939015(4)e11, -4.1335033609(12)e11, -5.8550265765(5)e11, 7.8900705436(8)e11, 9.1607173493(10)e11, -1.09197621774(21)e12, -1.05563394588(13)e12, 1.08527814898(30)e12, 8.8443686334(13)e11, -7.5494223724(29)e11, -5.2358178330(10)e11, 3.4893986655(17)e11, 2.0737233362(3)e11, -9.626609758(10)e10, -4.923987886(8)e10, 1.19958581(5)e10, 5.29145728(23)e9,
R(F2) = 0.06570Preferred orientation correction: March-Dollase correction coef. = 1.000 axis = [0, 0, 1]
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Fe10.744 (2)0.0475 (6)0.7464 (15)0.0328 (18)*0.0500000
In10.74380.04750.74640.0328*0.0500000
Y10.74380.04750.74640.0328*0.900000
Fe20.756 (3)0.0506 (9)0.245 (2)0.031 (3)*0.950000
In20.7560.05060.24530.0308*0.0500000
Ge10.004 (3)0.750000.935 (2)0.078 (9)*
Ge20.548 (3)0.750000.0292 (19)0.012 (5)*
Ge30.958 (3)0.750000.471 (2)0.031 (7)*
Ge40.474 (2)0.750000.5505 (15)0.003 (4)*
O10.737 (4)0.750000.077 (4)0.035 (3)*
O20.733 (4)0.750000.540 (6)0.0346*
O30.128 (10)0.750000.113 (3)0.0346*
O40.336 (9)0.750000.891 (6)0.0346*
O50.158 (9)0.750000.618 (6)0.0346*
O60.383 (10)0.750000.368 (2)0.0346*
O70.040 (7)0.942 (2)0.882 (3)0.0346*
O80.552 (10)0.914 (4)0.137 (4)0.0346*
O90.964 (9)0.917 (4)0.372 (4)0.0346*
O100.480 (7)0.908 (3)0.663 (3)0.0346*
Geometric parameters (Å, º) top
Fe1—O1i3.08 (2)Ge2—O81.745 (9)
Fe1—O2ii3.22 (3)Ge2—O8ix1.745 (9)
Fe1—O3iii2.269 (17)Ge3—O21.750 (9)
Fe1—O6iii2.143 (18)Ge3—O5xi1.754 (9)
Fe1—O7iv2.34 (4)Ge3—O91.728 (9)
Fe1—O8v2.47 (6)Ge3—O9ix1.728 (9)
Fe1—O9vi2.45 (6)Ge4—O21.747 (9)
Fe1—O10ii2.15 (4)Ge4—O61.751 (9)
In1—O3iii2.269 (16)Ge4—O101.736 (9)
In1—O6iii2.143 (18)Ge4—O10ix1.736 (9)
In1—O7iv2.34 (4)O1—Ge1xii1.764 (9)
In1—O8v2.47 (6)O1—Ge21.769 (9)
In1—O9vi2.45 (5)O2—Ge31.750 (9)
In1—O10ii2.15 (4)O2—Ge41.747 (9)
Y1—O3iii2.269 (16)O3—Fe1xiii2.269 (17)
Y1—O6iii2.143 (18)O3—Fe1v2.269 (17)
Y1—O7iv2.34 (4)O3—Ge1x1.758 (9)
Y1—O8v2.47 (6)O4—Fe2xiii2.17 (3)
Y1—O9vi2.45 (5)O4—Fe2v2.17 (3)
Y1—O10ii2.15 (4)O4—Ge2viii1.752 (9)
Fe2—O4iii2.17 (3)O5—Fe2xiii2.17 (3)
Fe2—O5iii2.17 (3)O5—Fe2v2.17 (3)
Fe2—O7v2.00 (5)O5—Ge3xiv1.754 (9)
Fe2—O8ii1.94 (4)O6—Fe1xiii2.143 (18)
Fe2—O9ii2.02 (4)O6—Fe1v2.143 (18)
Fe2—O10v1.97 (5)O6—Ge41.751 (9)
In2—O4iii2.17 (3)O7—Fe1xv2.34 (4)
In2—O5iii2.17 (3)O7—Fe2v2.00 (5)
In2—O7v2.00 (4)O7—Ge11.748 (9)
In2—O8ii1.94 (4)O8—Fe1v2.47 (6)
In2—O9ii2.02 (4)O8—Fe2xvi1.94 (4)
In2—O10v1.97 (4)O8—Ge21.745 (9)
Ge1—O1vii1.764 (9)O9—Fe1vi2.45 (6)
Ge1—O3viii1.758 (9)O9—Fe2xvi2.02 (4)
Ge1—O71.748 (9)O9—Ge31.728 (9)
Ge1—O7ix1.748 (9)O10—Fe1xvi2.15 (4)
Ge2—O11.769 (9)O10—Fe2v1.97 (5)
Ge2—O4x1.752 (9)O10—Ge41.736 (9)
O6iii—In1—O10ii92.2 (16)O4x—Ge2—O8112 (2)
O3iii—Y1—O6iii76.2 (5)O1—Ge2—O8ix115 (3)
O3iii—Y1—O10ii147 (2)O4x—Ge2—O8ix112 (2)
O6iii—Y1—O10ii92.2 (16)O8—Ge2—O8ix107 (3)
O7v—In2—O8ii100.1 (17)O2—Ge3—O5xi105 (3)
O7v—In2—O9ii85.4 (19)O2—Ge3—O9109 (3)
O8ii—In2—O9ii108.4 (9)O5xi—Ge3—O9111 (2)
O7v—In2—O10v163.9 (15)O2—Ge3—O9ix109 (3)
O8ii—In2—O10v79.3 (18)O5xi—Ge3—O9ix111 (2)
O9ii—In2—O10v110.2 (18)O9—Ge3—O9ix112 (4)
O1vii—Ge1—O3viii110 (3)O2—Ge4—O696 (3)
O1vii—Ge1—O799.9 (17)O2—Ge4—O1097.7 (18)
O3viii—Ge1—O7102.8 (13)O6—Ge4—O10126.5 (14)
O1vii—Ge1—O7ix99.9 (17)O2—Ge4—O10ix97.7 (18)
O3viii—Ge1—O7ix102.8 (13)O6—Ge4—O10ix126.5 (14)
O7—Ge1—O7ix140 (3)O10—Ge4—O10ix103 (2)
O1—Ge2—O4x97 (3)Ge1xii—O1—Ge2141 (3)
O1—Ge2—O8115 (3)Ge3—O2—Ge4161 (4)
Symmetry codes: (i) x, y1, z+1; (ii) x, y1, z; (iii) x+1, y1/2, z+1; (iv) x+1, y1, z; (v) x+1, y+1, z+1; (vi) x+2, y+1, z+1; (vii) x1, y, z+1; (viii) x, y, z+1; (ix) x, y+5/2, z; (x) x, y, z1; (xi) x+1, y, z; (xii) x+1, y, z1; (xiii) x+1, y+1/2, z+1; (xiv) x1, y, z; (xv) x1, y+1, z; (xvi) x, y+1, z.
 

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