Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889810008150/db5075sup1.cif |
S$_1$ was prepared by mixing MnO (99°, Alfa Aesar), Co$_3$O$_4$ (99.83°, Fisher) and Cr$_2$O$_3$ (99°, Acros) according to the nominal molar proportions 0.4 MnO, 0.2 Co$_3$O$_4$ and 1 Cr$_2$O$_3$ which should result in Mn$_{0.4}$Co$_{0.6}$Cr$_2$O$_4$ The powders mixed with water were ball milled for 48 hours. The ball-milled powders were dried overnight and then sintered in air at 1200${µbox{σmall o}}$C (S$_1$) for 10 hours. The phase purity was checked by a Rigaku X-ray diffractometer with Cu$_{µbox{τiny K}_{αlpha}}$ radiation at the Materials Research and Education Center, Auburn University, U.S.A, which indicated a single-phase character of S$_1$.
The neutron-powder-diffraction experiments were undertaken with the high-resolution powder diffractometer HRPD ($λambda=1.8214 (2)˛$AA) at the Neutron Scattering Laboratory of BATAN, Serpong, Indonesia. S$_1$, with the weight of 10.13 g, was loaded in cylindrical vanadium sample holders. The data were collected in the angular range $2τheta$ of $2.5\,{χirc}$ up to $157\^,{χirc}$ in an interval of approximately $0.05\,{χirc}$ at room temperature. The exact detector positions, which were not always $0.05\^,{χirc}$, were confirmed by the electronic encoder. The data reduction, including the detector efficiency correction, were performed after the measurements. Both the X-ray and neutron diffraction data of each sample were co-refined using the Rietveld refinement program GSAS χite{GSAS2000,GSAS2001}. The co-refinement provides a complementary contrast of X-ray and neutron diffraction resulting in a more robust crystallographic structural parameter set as compared to that from individual refinements. As X-ray is not sensitive to the magnetic contribution while neutron is, a good co-refinement would confirm that the diffraction would be of crystallographic rather than magnetic contribution. We also attempted to differentiate the valence of the Mn/Co at the same site using the X-ray diffraction data.
Co0.15Cr0.42Mn0.19O | V = 588.0 (2) Å3 |
Mr = 56.56 | Z = 32 |
Cubic, Fd3m | Kα1, Kα2 radiation, λ = 1.821324 Å |
a = 8.3777 (10) Å | ?; ?, ?; ? × ?; ? mm |
Least-squares matrix: full | 2988 data points |
Rp = 0.093 | Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 263.344 #2(GV) = -287.705 #3(GW) = 165.433 #4(LX) = 0.000 #5(LY) = 3.144 #6(trns) = 0.000 #7(asym) = 20.5532 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.134 | 31 parameters |
Rexp = 0.102 | 0 restraints |
R(F2) = 0.02849 | (Δ/σ)max = 0.25 |
χ2 = 1.322 | Background function: GSAS Background function number 2 with 4 terms. Cosine Fourier series 1: 66.0807 2: 24.3709 3: 12.7658 4: 4.53611 |
Co0.15Cr0.42Mn0.19O | V = 588.0 (2) Å3 |
Mr = 56.56 | Z = 32 |
Cubic, Fd3m | Kα1, Kα2 radiation, λ = 1.821324 Å |
a = 8.3777 (10) Å | ?; ?, ?; ? × ?; ? mm |
Rp = 0.093 | 2988 data points |
Rwp = 0.134 | 31 parameters |
Rexp = 0.102 | 0 restraints |
R(F2) = 0.02849 | (Δ/σ)max = 0.25 |
χ2 = 1.322 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O-2_16 | 0.26254 (8) | 0.26254 (8) | 0.26254 (8) | 0.0056 (4)* | |
Cr+3_5 | 0.5 | 0.5 | 0.5 | 0.0107 (7)* | 0.831 (6) |
Co+2_5 | 0.125 | 0.125 | 0.125 | 0.012 (3)* | 0.580 (14) |
Mn+2_5 | 0.125 | 0.125 | 0.125 | 0.019 (4)* | 0.420 (14) |
Mn+3_5 | 0.5 | 0.5 | 0.5 | 0.087 (17)* | 0.169 (6) |
O-2_16—Cr+3_52i | 1.9949 (7) | Co+2_59—O-2_16 | 1.9958 (12) |
O-2_16—Cr+3_52ii | 1.9949 (7) | Co+2_59—O-2_16vii | 1.9958 (12) |
O-2_16—Cr+3_52iii | 1.9949 (7) | Co+2_59—O-2_16viii | 1.9958 (12) |
O-2_16—Co+2_59 | 1.9958 (12) | Co+2_59—O-2_16ix | 1.9958 (12) |
O-2_16—Mn+2_55 | 1.9958 (12) | Mn+2_55—O-2_16 | 1.9958 (12) |
O-2_16—Mn+3_55i | 1.9949 (7) | Mn+2_55—O-2_16vii | 1.9958 (12) |
O-2_16—Mn+3_55ii | 1.9949 (7) | Mn+2_55—O-2_16viii | 1.9958 (12) |
O-2_16—Mn+3_55iii | 1.9949 (7) | Mn+2_55—O-2_16ix | 1.9958 (12) |
Cr+3_52—O-2_16iv | 1.9949 (7) | Mn+3_55—O-2_16iv | 1.9949 (7) |
Cr+3_52—O-2_16v | 1.9949 (7) | Mn+3_55—O-2_16v | 1.9949 (7) |
Cr+3_52—O-2_16vi | 1.9949 (7) | Mn+3_55—O-2_16vi | 1.9949 (7) |
Cr+3_52—O-2_16i | 1.9949 (7) | Mn+3_55—O-2_16i | 1.9949 (7) |
Cr+3_52—O-2_16ii | 1.9949 (7) | Mn+3_55—O-2_16ii | 1.9949 (7) |
Cr+3_52—O-2_16iii | 1.9949 (7) | Mn+3_55—O-2_16iii | 1.9949 (7) |
Cr+3_52—Cr+3_52iv | 2.9620 (4) | Mn+3_55—Cr+3_52iv | 2.9620 (4) |
Cr+3_52—Cr+3_52v | 2.9620 (3) | Mn+3_55—Cr+3_52v | 2.9620 (3) |
Cr+3_52—Cr+3_52vi | 2.9620 (3) | Mn+3_55—Cr+3_52vi | 2.9620 (3) |
Cr+3_52—Cr+3_52i | 2.9620 (4) | Mn+3_55—Cr+3_52i | 2.9620 (4) |
Cr+3_52—Cr+3_52ii | 2.9620 (3) | Mn+3_55—Cr+3_52ii | 2.9620 (3) |
Cr+3_52—Cr+3_52iii | 2.9620 (3) | Mn+3_55—Cr+3_52iii | 2.9620 (3) |
Cr+3_52—Mn+3_55iv | 2.9620 (4) | Mn+3_55—Mn+3_55iv | 2.9620 (4) |
Cr+3_52—Mn+3_55v | 2.9620 (3) | Mn+3_55—Mn+3_55v | 2.9620 (3) |
Cr+3_52—Mn+3_55vi | 2.9620 (3) | Mn+3_55—Mn+3_55vi | 2.9620 (3) |
Cr+3_52—Mn+3_55i | 2.9620 (4) | Mn+3_55—Mn+3_55i | 2.9620 (4) |
Cr+3_52—Mn+3_55ii | 2.9620 (3) | Mn+3_55—Mn+3_55ii | 2.9620 (3) |
Cr+3_52—Mn+3_55iii | 2.9620 (3) | Mn+3_55—Mn+3_55iii | 2.9620 (3) |
Cr+3_52x—O-2_16—Cr+3_52ii | 95.87 (4) | O-2_16v—Cr+3_52—O-2_16xvii | 180.0 |
Cr+3_52x—O-2_16—Cr+3_52xi | 95.87 (4) | O-2_16v—Cr+3_52—O-2_16xviii | 96.19 (4) |
Cr+3_52xii—O-2_16—Co+2_59 | 120.99 (3) | O-2_16vi—Cr+3_52—O-2_16i | 96.19 (4) |
Cr+3_52xiii—O-2_16—Mn+2_55 | 120.99 (3) | O-2_16vi—Cr+3_52—O-2_16xvii | 96.19 (4) |
Cr+3_52xiii—O-2_16—Mn+3_55xiii | 0.0 | O-2_16vi—Cr+3_52—O-2_16xviii | 180.0 |
Cr+3_52xiii—O-2_16—Mn+3_55xiv | 95.87 (4) | O-2_16i—Cr+3_52—O-2_16xvii | 83.81 (4) |
Cr+3_52xiii—O-2_16—Mn+3_55xv | 95.87 (4) | O-2_16i—Cr+3_52—O-2_16xviii | 83.81 (4) |
Cr+3_52ii—O-2_16—Cr+3_52xi | 95.87 (4) | O-2_16xvii—Cr+3_52—O-2_16xviii | 83.81 (4) |
Cr+3_52xvi—O-2_16—Co+2_59 | 120.99 (3) | O-2_16—Co+2_59—O-2_16xix | 109.471 (5) |
Cr+3_52xiv—O-2_16—Mn+2_55 | 120.99 (3) | O-2_16—Co+2_59—O-2_16xx | 109.471 (9) |
Cr+3_52xiv—O-2_16—Mn+3_55xiii | 95.87 (4) | O-2_16—Co+2_59—O-2_16xxi | 109.471 (5) |
Cr+3_52xiv—O-2_16—Mn+3_55xiv | 0.0 | O-2_16xix—Co+2_59—O-2_16xx | 109.471 (5) |
Cr+3_52xiv—O-2_16—Mn+3_55xv | 95.87 (4) | O-2_16xix—Co+2_59—O-2_16xxi | 109.471 (9) |
Cr+3_52iii—O-2_16—Co+2_59 | 120.99 (3) | O-2_16xx—Co+2_59—O-2_16xxi | 109.471 (5) |
Cr+3_52xv—O-2_16—Mn+2_55 | 120.99 (3) | O-2_16—Mn+2_55—O-2_16xix | 109.471 (5) |
Cr+3_52xv—O-2_16—Mn+3_55xiii | 95.87 (4) | O-2_16—Mn+2_55—O-2_16xx | 109.471 (9) |
Cr+3_52xv—O-2_16—Mn+3_55xiv | 95.87 (4) | O-2_16—Mn+2_55—O-2_16xxi | 109.471 (5) |
Cr+3_52xv—O-2_16—Mn+3_55xv | 0.0 | O-2_16xix—Mn+2_55—O-2_16xx | 109.471 (5) |
Co+2_59—O-2_16—Mn+2_55 | 0.0 | O-2_16xix—Mn+2_55—O-2_16xxi | 109.471 (9) |
Co+2_59—O-2_16—Mn+3_55xiii | 120.99 (3) | O-2_16xx—Mn+2_55—O-2_16xxi | 109.471 (5) |
Co+2_59—O-2_16—Mn+3_55xiv | 120.99 (3) | O-2_16iv—Mn+3_55—O-2_16v | 83.81 (4) |
Co+2_59—O-2_16—Mn+3_55xv | 120.99 (3) | O-2_16iv—Mn+3_55—O-2_16vi | 83.81 (4) |
Mn+2_55—O-2_16—Mn+3_55xiii | 120.99 (3) | O-2_16iv—Mn+3_55—O-2_16i | 180.0 |
Mn+2_55—O-2_16—Mn+3_55xiv | 120.99 (3) | O-2_16iv—Mn+3_55—O-2_16xvii | 96.19 (4) |
Mn+2_55—O-2_16—Mn+3_55xv | 120.99 (3) | O-2_16iv—Mn+3_55—O-2_16xviii | 96.19 (4) |
Mn+3_55xiii—O-2_16—Mn+3_55xiv | 95.87 (4) | O-2_16v—Mn+3_55—O-2_16vi | 83.81 (4) |
Mn+3_55xiii—O-2_16—Mn+3_55xv | 95.87 (4) | O-2_16v—Mn+3_55—O-2_16i | 96.19 (4) |
Mn+3_55xiv—O-2_16—Mn+3_55xv | 95.87 (4) | O-2_16v—Mn+3_55—O-2_16xvii | 180.0 |
O-2_16iv—Cr+3_52—O-2_16v | 83.81 (4) | O-2_16v—Mn+3_55—O-2_16xviii | 96.19 (4) |
O-2_16iv—Cr+3_52—O-2_16vi | 83.81 (4) | O-2_16vi—Mn+3_55—O-2_16i | 96.19 (4) |
O-2_16iv—Cr+3_52—O-2_16i | 180.0 | O-2_16vi—Mn+3_55—O-2_16xvii | 96.19 (4) |
O-2_16iv—Cr+3_52—O-2_16xvii | 96.19 (4) | O-2_16vi—Mn+3_55—O-2_16xviii | 180.0 |
O-2_16iv—Cr+3_52—O-2_16xviii | 96.19 (4) | O-2_16i—Mn+3_55—O-2_16xvii | 83.81 (4) |
O-2_16v—Cr+3_52—O-2_16vi | 83.81 (4) | O-2_16i—Mn+3_55—O-2_16xviii | 83.81 (4) |
O-2_16v—Cr+3_52—O-2_16i | 96.19 (4) | O-2_16xvii—Mn+3_55—O-2_16xviii | 83.81 (4) |
Symmetry codes: (i) −x+3/4, −y+3/4, z; (ii) z, −x+3/4, −y+3/4; (iii) −y+3/4, z, −x+3/4; (iv) x+1/4, y+1/4, −z+1; (v) −z+1, x+1/4, y+1/4; (vi) y+1/4, −z+1, x+1/4; (vii) −z+1/4, x, −y+1/4; (viii) −z+1/4, −x+1/4, y; (ix) z, −x−3/4, −y−3/4; (x) −x+7/4, −y+3/4, z−1; (xi) −y+7/4, z−1, −x+3/4; (xii) −x+3/4, −y+7/4, z−1; (xiii) −x+3/4, −y+3/4, z−1; (xiv) z−1, −x+3/4, −y+3/4; (xv) −y+3/4, z−1, −x+3/4; (xvi) z−1, −x+7/4, −y+3/4; (xvii) z−1, −x+3/4, −y+7/4; (xviii) −y+3/4, z−1, −x+7/4; (xix) −z−3/4, x−2, −y−3/4; (xx) −z−3/4, −x−7/4, y−1; (xxi) z−1, −x−3/4, −y+1/4. |
Co0.43Mn0.32O | V = 565.31 (19) Å3 |
Mr = 58.91 | Z = 32 |
Cubic, Fd3m | Kα1, Kα2 radiation, λ = 1.819625 Å |
a = 8.2685 (9) Å | ?; ?, ?; ? × ?; ? mm |
Least-squares matrix: full | 3027 data points |
Rp = 0.112 | Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 818.360 #2(GV) = -0.100 #3(GW) = 0.100 #4(LX) = 0.000 #5(LY) = 9.280 #6(trns) = 0.000 #7(asym) = 34.2836 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.147 | 31 parameters |
Rexp = 0.117 | 0 restraints |
R(F2) = 0.10144 | (Δ/σ)max = 0.96 |
χ2 = 1.464 | Background function: GSAS Background function number 2 with 4 terms. Cosine Fourier series 1: 56.9702 2: 8.51500 3: 6.57185 4: 2.68720 |
Co0.43Mn0.32O | V = 565.31 (19) Å3 |
Mr = 58.91 | Z = 32 |
Cubic, Fd3m | Kα1, Kα2 radiation, λ = 1.819625 Å |
a = 8.2685 (9) Å | ?; ?, ?; ? × ?; ? mm |
Rp = 0.112 | 3027 data points |
Rwp = 0.147 | 31 parameters |
Rexp = 0.117 | 0 restraints |
R(F2) = 0.10144 | (Δ/σ)max = 0.96 |
χ2 = 1.464 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O-2_16 | 0.26242 (14) | 0.26242 (14) | 0.26242 (14) | 0.0173 (9)* | |
Co+3_5 | 0.5 | 0.5 | 0.5 | 0.015 (4)* | 0.427 (15) |
Mn+3_5 | 0.5 | 0.5 | 0.5 | 0.021 (3)* | 0.573 (15) |
Mn+2_5 | 0.125 | 0.125 | 0.125 | 0.04 (2)* | 0.143 (27) |
Co+2_5 | 0.125 | 0.125 | 0.125 | 0.013 (4)* | 0.857 (27) |
O-2_16—Co+3_59i | 1.9698 (10) | Mn+3_55—O-2_16i | 1.9698 (10) |
O-2_16—Co+3_59ii | 1.9698 (10) | Mn+3_55—O-2_16ii | 1.9698 (10) |
O-2_16—Co+3_59iii | 1.9698 (10) | Mn+3_55—O-2_16iii | 1.9698 (10) |
O-2_16—Mn+3_55i | 1.9698 (10) | Mn+3_55—Co+3_59iv | 2.9234 (3) |
O-2_16—Mn+3_55ii | 1.9698 (10) | Mn+3_55—Co+3_59v | 2.9234 (2) |
O-2_16—Mn+3_55iii | 1.9698 (10) | Mn+3_55—Co+3_59vi | 2.9234 (2) |
O-2_16—Mn+2_55 | 1.968 (2) | Mn+3_55—Co+3_59i | 2.9234 (3) |
O-2_16—Co+2_59 | 1.968 (2) | Mn+3_55—Co+3_59ii | 2.9234 (2) |
Co+3_59—O-2_16iv | 1.9698 (10) | Mn+3_55—Co+3_59iii | 2.9234 (2) |
Co+3_59—O-2_16v | 1.9698 (10) | Mn+3_55—Mn+3_55iv | 2.9234 (3) |
Co+3_59—O-2_16vi | 1.9698 (10) | Mn+3_55—Mn+3_55v | 2.9234 (2) |
Co+3_59—O-2_16i | 1.9698 (10) | Mn+3_55—Mn+3_55vi | 2.9234 (2) |
Co+3_59—O-2_16ii | 1.9698 (10) | Mn+3_55—Mn+3_55i | 2.9234 (3) |
Co+3_59—O-2_16iii | 1.9698 (10) | Mn+3_55—Mn+3_55ii | 2.9234 (2) |
Co+3_59—Mn+3_55iv | 2.9234 (3) | Mn+3_55—Mn+3_55iii | 2.9234 (2) |
Co+3_59—Mn+3_55v | 2.9234 (2) | Mn+2_55—O-2_16 | 1.968 (2) |
Co+3_59—Mn+3_55vi | 2.9234 (2) | Mn+2_55—O-2_16vii | 1.968 (2) |
Co+3_59—Mn+3_55i | 2.9234 (3) | Mn+2_55—O-2_16viii | 1.968 (2) |
Co+3_59—Mn+3_55ii | 2.9234 (2) | Mn+2_55—O-2_16ix | 1.968 (2) |
Co+3_59—Mn+3_55iii | 2.9234 (2) | Co+2_59—O-2_16 | 1.968 (2) |
Mn+3_55—O-2_16iv | 1.9698 (10) | Co+2_59—O-2_16vii | 1.968 (2) |
Mn+3_55—O-2_16v | 1.9698 (10) | Co+2_59—O-2_16viii | 1.968 (2) |
Mn+3_55—O-2_16vi | 1.9698 (10) | Co+2_59—O-2_16ix | 1.968 (2) |
Co+3_59x—O-2_16—Co+3_59ii | 95.81 (7) | O-2_16v—Co+3_59—O-2_16xvii | 180.0 |
Co+3_59x—O-2_16—Co+3_59xi | 95.81 (7) | O-2_16v—Co+3_59—O-2_16xviii | 96.13 (7) |
Co+3_59xii—O-2_16—Mn+3_55xii | 0.0 | O-2_16vi—Co+3_59—O-2_16i | 96.13 (7) |
Co+3_59xii—O-2_16—Mn+3_55xiii | 95.81 (7) | O-2_16vi—Co+3_59—O-2_16xvii | 96.13 (7) |
Co+3_59xii—O-2_16—Mn+3_55iii | 95.81 (7) | O-2_16vi—Co+3_59—O-2_16xviii | 180.0 |
Co+3_59xiv—O-2_16—Mn+2_55 | 121.04 (5) | O-2_16i—Co+3_59—O-2_16xvii | 83.87 (7) |
Co+3_59xiv—O-2_16—Co+2_59 | 121.04 (5) | O-2_16i—Co+3_59—O-2_16xviii | 83.87 (7) |
Co+3_59ii—O-2_16—Co+3_59xi | 95.81 (7) | O-2_16xvii—Co+3_59—O-2_16xviii | 83.87 (7) |
Co+3_59xiii—O-2_16—Mn+3_55xii | 95.81 (7) | O-2_16iv—Mn+3_55—O-2_16v | 83.87 (7) |
Co+3_59xiii—O-2_16—Mn+3_55xiii | 0.0 | O-2_16iv—Mn+3_55—O-2_16vi | 83.87 (7) |
Co+3_59xiii—O-2_16—Mn+3_55iii | 95.81 (7) | O-2_16iv—Mn+3_55—O-2_16i | 180.0 |
Co+3_59xv—O-2_16—Mn+2_55 | 121.04 (5) | O-2_16iv—Mn+3_55—O-2_16xvii | 96.13 (7) |
Co+3_59xv—O-2_16—Co+2_59 | 121.04 (5) | O-2_16iv—Mn+3_55—O-2_16xviii | 96.13 (7) |
Co+3_59iii—O-2_16—Mn+3_55xii | 95.81 (7) | O-2_16v—Mn+3_55—O-2_16vi | 83.87 (7) |
Co+3_59iii—O-2_16—Mn+3_55xiii | 95.81 (7) | O-2_16v—Mn+3_55—O-2_16i | 96.13 (7) |
Co+3_59iii—O-2_16—Mn+3_55iii | 0.0 | O-2_16v—Mn+3_55—O-2_16xvii | 180.0 |
Co+3_59xvi—O-2_16—Mn+2_55 | 121.04 (5) | O-2_16v—Mn+3_55—O-2_16xviii | 96.13 (7) |
Co+3_59xvi—O-2_16—Co+2_59 | 121.04 (5) | O-2_16vi—Mn+3_55—O-2_16i | 96.13 (7) |
Mn+3_55xii—O-2_16—Mn+3_55xiii | 95.81 (7) | O-2_16vi—Mn+3_55—O-2_16xvii | 96.13 (7) |
Mn+3_55xii—O-2_16—Mn+3_55iii | 95.81 (7) | O-2_16vi—Mn+3_55—O-2_16xviii | 180.0 |
Mn+3_55xiv—O-2_16—Mn+2_55 | 121.04 (5) | O-2_16i—Mn+3_55—O-2_16xvii | 83.87 (7) |
Mn+3_55xiv—O-2_16—Co+2_59 | 121.04 (5) | O-2_16i—Mn+3_55—O-2_16xviii | 83.87 (7) |
Mn+3_55xiii—O-2_16—Mn+3_55iii | 95.81 (7) | O-2_16xvii—Mn+3_55—O-2_16xviii | 83.87 (7) |
Mn+3_55xv—O-2_16—Mn+2_55 | 121.04 (5) | O-2_16—Mn+2_55—O-2_16xix | 109.471 (4) |
Mn+3_55xv—O-2_16—Co+2_59 | 121.04 (5) | O-2_16—Mn+2_55—O-2_16xx | 109.471 (9) |
Mn+3_55xvi—O-2_16—Mn+2_55 | 121.04 (5) | O-2_16—Mn+2_55—O-2_16xxi | 109.471 (4) |
Mn+3_55xvi—O-2_16—Co+2_59 | 121.04 (5) | O-2_16xix—Mn+2_55—O-2_16xx | 109.471 (4) |
Mn+2_55—O-2_16—Co+2_59 | 0.0 | O-2_16xix—Mn+2_55—O-2_16xxi | 109.471 (9) |
O-2_16iv—Co+3_59—O-2_16v | 83.87 (7) | O-2_16xx—Mn+2_55—O-2_16xxi | 109.471 (4) |
O-2_16iv—Co+3_59—O-2_16vi | 83.87 (7) | O-2_16—Co+2_59—O-2_16xix | 109.471 (4) |
O-2_16iv—Co+3_59—O-2_16i | 180.0 | O-2_16—Co+2_59—O-2_16xx | 109.471 (9) |
O-2_16iv—Co+3_59—O-2_16xvii | 96.13 (7) | O-2_16—Co+2_59—O-2_16xxi | 109.471 (4) |
O-2_16iv—Co+3_59—O-2_16xviii | 96.13 (7) | O-2_16xix—Co+2_59—O-2_16xx | 109.471 (4) |
O-2_16v—Co+3_59—O-2_16vi | 83.87 (7) | O-2_16xix—Co+2_59—O-2_16xxi | 109.471 (9) |
O-2_16v—Co+3_59—O-2_16i | 96.13 (7) | O-2_16xx—Co+2_59—O-2_16xxi | 109.471 (4) |
Symmetry codes: (i) −x+3/4, −y+3/4, z; (ii) z, −x+3/4, −y+3/4; (iii) −y+3/4, z, −x+3/4; (iv) x+1/4, y+1/4, −z+1; (v) −z+1, x+1/4, y+1/4; (vi) y+1/4, −z+1, x+1/4; (vii) −z+1/4, x, −y+1/4; (viii) −z+1/4, −x+1/4, y; (ix) z, −x−3/4, −y−3/4; (x) −x+7/4, −y+3/4, z−1; (xi) −y+7/4, z−1, −x+3/4; (xii) −x+3/4, −y+7/4, z−1; (xiii) z−1, −x+7/4, −y+3/4; (xiv) −x+3/4, −y+3/4, z−1; (xv) z−1, −x+3/4, −y+3/4; (xvi) −y+3/4, z−1, −x+3/4; (xvii) z−1, −x+3/4, −y+7/4; (xviii) −y+3/4, z−1, −x+7/4; (xix) −z−3/4, x−2, −y−3/4; (xx) −z−3/4, −x−7/4, y−1; (xxi) z−1, −x−3/4, −y+1/4. |
Co0.23Mn0.52O | V = 301.09 (14) Å3 |
Mr = 58.12 | Z = 16 |
Tetragonal, I41/amd | Kα1, Kα2 radiation, λ = 1.82122 Å |
a = 5.7184 (10) Å | ?; ?, ?; ? × ?; ? mm |
c = 9.208 (2) Å |
Least-squares matrix: full | 3100 data points |
Rp = 0.106 | Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 3038.690 #2(GV) = -550.261 #3(GW) = 0.100 #4(LX) = 0.000 #5(LY) = 29.941 #6(trns) = 0.000 #7(asym) = 9.7056 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 3038.690 #2(GV) = -550.261 #3(GW) = 0.100 #4(LX) = 0.000 #5(LY) = 29.941 #6(trns) = 0.000 #7(asym) = 9.7056 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.137 | 35 parameters |
Rexp = 0.096 | 0 restraints |
R(F2) = 0.13557 | (Δ/σ)max = 1.25 |
χ2 = 1.796 | Background function: GSAS Background function number 2 with 6 terms. Cosine Fourier series 1: 84.6776 2: 10.3679 3: 14.2859 4: 6.45260 5: 3.12375 6: 4.31977 |
Co0.23Mn0.52O | V = 301.09 (14) Å3 |
Mr = 58.12 | Z = 16 |
Tetragonal, I41/amd | Kα1, Kα2 radiation, λ = 1.82122 Å |
a = 5.7184 (10) Å | ?; ?, ?; ? × ?; ? mm |
c = 9.208 (2) Å |
Rp = 0.106 | 3100 data points |
Rwp = 0.137 | 35 parameters |
Rexp = 0.096 | 0 restraints |
R(F2) = 0.13557 | (Δ/σ)max = 1.25 |
χ2 = 1.796 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O-2_16 | 0.0 | 0.4770 (10) | 0.2615 (6) | 0.0100 (15)* | |
Co+3_5 | 0.0 | 0.0 | 0.5 | 0.8 (18)* | 0.042 (19) |
Mn+3_5 | 0.0 | 0.0 | 0.5 | 0.005* | 0.958 (19) |
Co+2_5 | 0.0 | 0.75 | 0.125 | 0.005* | 0.830 (25) |
Mn+2_5 | 0.0 | 0.75 | 0.125 | 0.004* | 0.170 (25) |
O-2_16—Co+3_59i | 1.934 (4) | Mn+3_55—O-2_16iv | 1.934 (4) |
O-2_16—Co+3_59ii | 1.934 (4) | Mn+3_55—O-2_16ii | 1.934 (4) |
O-2_16—Co+3_59iii | 2.200 (6) | Mn+3_55—O-2_16iii | 2.200 (6) |
O-2_16—Mn+3_55i | 1.934 (4) | Mn+3_55—O-2_16v | 1.934 (4) |
O-2_16—Mn+3_55ii | 1.934 (4) | Mn+3_55—O-2_16vi | 2.200 (6) |
O-2_16—Mn+3_55iii | 2.200 (6) | Mn+3_55—O-2_16vii | 1.934 (4) |
O-2_16—Co+2_59 | 2.004 (5) | Mn+3_55—Co+3_59viii | 2.8592 (5) |
O-2_16—Mn+2_55 | 2.004 (5) | Mn+3_55—Co+3_59iii | 2.8592 (5) |
Co+3_59—O-2_16iv | 1.934 (4) | Mn+3_55—Mn+3_55viii | 2.8592 (5) |
Co+3_59—O-2_16ii | 1.934 (4) | Mn+3_55—Mn+3_55iii | 2.8592 (5) |
Co+3_59—O-2_16iii | 2.200 (6) | Co+2_59—O-2_16 | 2.004 (5) |
Co+3_59—O-2_16v | 1.934 (4) | Co+2_59—O-2_16ix | 2.004 (5) |
Co+3_59—O-2_16vi | 2.200 (6) | Co+2_59—O-2_16x | 2.004 (5) |
Co+3_59—O-2_16vii | 1.934 (4) | Co+2_59—O-2_16xi | 2.004 (5) |
Co+3_59—Co+3_59viii | 2.8592 (5) | Mn+2_55—O-2_16 | 2.004 (5) |
Co+3_59—Co+3_59iii | 2.8592 (5) | Mn+2_55—O-2_16ix | 2.004 (5) |
Co+3_59—Mn+3_55viii | 2.8592 (5) | Mn+2_55—O-2_16x | 2.004 (5) |
Co+3_59—Mn+3_55iii | 2.8592 (5) | Mn+2_55—O-2_16xi | 2.004 (5) |
Co+3_59i—O-2_16—Co+3_59xii | 95.3 (3) | O-2_16xiii—Co+3_59—O-2_16xiv | 180.0 |
Co+3_59i—O-2_16—Mn+3_55i | 0.0 | O-2_16iv—Mn+3_55—O-2_16ii | 180.0 |
Co+3_59i—O-2_16—Mn+3_55ii | 95.3 (3) | O-2_16iv—Mn+3_55—O-2_16xiii | 84.3 (3) |
Co+3_59i—O-2_16—Co+2_59 | 119.25 (19) | O-2_16iv—Mn+3_55—O-2_16xiv | 95.7 (3) |
Co+3_59i—O-2_16—Mn+2_55 | 119.25 (19) | O-2_16ii—Mn+3_55—O-2_16xiii | 95.7 (3) |
Co+3_59ii—O-2_16—Mn+3_55i | 95.3 (3) | O-2_16ii—Mn+3_55—O-2_16xiv | 84.3 (3) |
Co+3_59ii—O-2_16—Mn+3_55ii | 0.0 | O-2_16xiii—Mn+3_55—O-2_16xiv | 180.0 |
Co+3_59ii—O-2_16—Co+2_59 | 119.25 (19) | O-2_16—Co+2_59—O-2_16ix | 113.15 (18) |
Co+3_59xii—O-2_16—Mn+2_55 | 119.25 (19) | O-2_16—Co+2_59—O-2_16xv | 102.4 (3) |
Mn+3_55i—O-2_16—Mn+3_55ii | 95.3 (3) | O-2_16—Co+2_59—O-2_16xvi | 113.15 (18) |
Mn+3_55i—O-2_16—Co+2_59 | 119.25 (19) | O-2_16ix—Co+2_59—O-2_16xv | 113.15 (18) |
Mn+3_55i—O-2_16—Mn+2_55 | 119.25 (19) | O-2_16ix—Co+2_59—O-2_16xvi | 102.4 (3) |
Mn+3_55ii—O-2_16—Co+2_59 | 119.25 (19) | O-2_16xv—Co+2_59—O-2_16xvi | 113.15 (18) |
Mn+3_55xii—O-2_16—Mn+2_55 | 119.25 (19) | O-2_16—Mn+2_55—O-2_16ix | 113.15 (18) |
Co+2_59—O-2_16—Mn+2_55 | 0.0 | O-2_16—Mn+2_55—O-2_16xv | 102.4 (3) |
O-2_16iv—Co+3_59—O-2_16ii | 180.0 | O-2_16—Mn+2_55—O-2_16xvi | 113.15 (18) |
O-2_16iv—Co+3_59—O-2_16xiii | 84.3 (3) | O-2_16ix—Mn+2_55—O-2_16xv | 113.15 (18) |
O-2_16iv—Co+3_59—O-2_16xiv | 95.7 (3) | O-2_16ix—Mn+2_55—O-2_16xvi | 102.4 (3) |
O-2_16ii—Co+3_59—O-2_16xiii | 95.7 (3) | O-2_16xv—Mn+2_55—O-2_16xvi | 113.15 (18) |
O-2_16ii—Co+3_59—O-2_16xiv | 84.3 (3) |
Symmetry codes: (i) y+1/4, −x+1/4, z−1/4; (ii) y−1/4, −x+1/4, −z+3/4; (iii) −x, −y+1/2, z; (iv) −y+1/4, x−1/4, z+1/4; (v) y−1/4, −x−1/4, z+1/4; (vi) x−1, y−3/2, −z; (vii) −y−3/4, x−3/4, −z−1/4; (viii) −x, −y−1/2, z; (ix) −y+3/4, x+3/4, −z+1/4; (x) −x, −y+3/2, z; (xi) y−7/4, −x−1/4, −z−3/4; (xii) y−1/4, −x+5/4, −z+3/4; (xiii) y−5/4, −x−5/4, z−7/4; (xiv) −y−3/4, x−3/4, −z+3/4; (xv) −x−2, −y+1/2, z−2; (xvi) y−7/4, −x+3/4, −z−3/4. |
Co0.33Mn0.42O | V = 572.1 (3) Å3 |
Mr = 58.54 | Z = 32 |
Cubic, Fd3m | Kα1, Kα2 radiation, λ = 1.82122 Å |
a = 8.3015 (13) Å | ?; ?, ?; ? × ?; ? mm |
Least-squares matrix: full | 3100 data points |
Rp = 0.106 | Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 3038.690 #2(GV) = -550.261 #3(GW) = 0.100 #4(LX) = 0.000 #5(LY) = 29.941 #6(trns) = 0.000 #7(asym) = 9.7056 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 3038.690 #2(GV) = -550.261 #3(GW) = 0.100 #4(LX) = 0.000 #5(LY) = 29.941 #6(trns) = 0.000 #7(asym) = 9.7056 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.137 | 35 parameters |
Rexp = 0.096 | 0 restraints |
R(F2) = 0.13557 | (Δ/σ)max = 1.25 |
χ2 = 1.796 | Background function: GSAS Background function number 2 with 6 terms. Cosine Fourier series 1: 84.6776 2: 10.3679 3: 14.2859 4: 6.45260 5: 3.12375 6: 4.31977 |
Co0.33Mn0.42O | V = 572.1 (3) Å3 |
Mr = 58.54 | Z = 32 |
Cubic, Fd3m | Kα1, Kα2 radiation, λ = 1.82122 Å |
a = 8.3015 (13) Å | ?; ?, ?; ? × ?; ? mm |
Rp = 0.106 | 3100 data points |
Rwp = 0.137 | 35 parameters |
Rexp = 0.096 | 0 restraints |
R(F2) = 0.13557 | (Δ/σ)max = 1.25 |
χ2 = 1.796 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.2618 (3) | 0.2618 (3) | 0.2618 (3) | 0.0286 (14)* | |
Co+3BN | 0.5 | 0.5 | 0.5 | 0.004* | 0.216 (14) |
Mn+3BN | 0.5 | 0.5 | 0.5 | 0.030 (3)* | 0.784 (14) |
Mn+2AN | 0.125 | 0.125 | 0.125 | 0.004* | 0.098 (18) |
Co+2AN | 0.125 | 0.125 | 0.125 | 0.004* | 0.902 (18) |
O1—Co+3BNi | 1.983 (2) | Mn+3BN—O1i | 1.983 (2) |
O1—Co+3BNii | 1.983 (2) | Mn+3BN—O1ii | 1.983 (2) |
O1—Co+3BNiii | 1.983 (2) | Mn+3BN—O1iii | 1.983 (2) |
O1—Mn+3BNi | 1.983 (2) | Mn+3BN—Co+3BNiv | 2.9350 (4) |
O1—Mn+3BNii | 1.983 (2) | Mn+3BN—Co+3BNv | 2.9350 (3) |
O1—Mn+3BNiii | 1.983 (2) | Mn+3BN—Co+3BNvi | 2.9350 (3) |
O1—Mn+2AN | 1.966 (4) | Mn+3BN—Co+3BNi | 2.9350 (4) |
O1—Co+2AN | 1.966 (4) | Mn+3BN—Co+3BNii | 2.9350 (3) |
Co+3BN—O1iv | 1.983 (2) | Mn+3BN—Co+3BNiii | 2.9350 (3) |
Co+3BN—O1v | 1.983 (2) | Mn+3BN—Mn+3BNiv | 2.9350 (4) |
Co+3BN—O1vi | 1.983 (2) | Mn+3BN—Mn+3BNv | 2.9350 (3) |
Co+3BN—O1i | 1.983 (2) | Mn+3BN—Mn+3BNvi | 2.9350 (3) |
Co+3BN—O1ii | 1.983 (2) | Mn+3BN—Mn+3BNi | 2.9350 (4) |
Co+3BN—O1iii | 1.983 (2) | Mn+3BN—Mn+3BNii | 2.9350 (3) |
Co+3BN—Mn+3BNiv | 2.9350 (4) | Mn+3BN—Mn+3BNiii | 2.9350 (3) |
Co+3BN—Mn+3BNv | 2.9350 (3) | Mn+2AN—O1 | 1.966 (4) |
Co+3BN—Mn+3BNvi | 2.9350 (3) | Mn+2AN—O1vii | 1.966 (4) |
Co+3BN—Mn+3BNi | 2.9350 (4) | Mn+2AN—O1viii | 1.966 (4) |
Co+3BN—Mn+3BNii | 2.9350 (3) | Mn+2AN—O1ix | 1.966 (4) |
Co+3BN—Mn+3BNiii | 2.9350 (3) | Co+2AN—O1 | 1.966 (4) |
Mn+3BN—O1iv | 1.983 (2) | Co+2AN—O1vii | 1.966 (4) |
Mn+3BN—O1v | 1.983 (2) | Co+2AN—O1viii | 1.966 (4) |
Mn+3BN—O1vi | 1.983 (2) | Co+2AN—O1ix | 1.966 (4) |
Co+3BNx—O1—Co+3BNii | 95.50 (14) | O1v—Co+3BN—O1xvii | 180.0 |
Co+3BNx—O1—Co+3BNxi | 95.50 (14) | O1v—Co+3BN—O1xviii | 95.78 (15) |
Co+3BNxii—O1—Mn+3BNxii | 0.0 | O1vi—Co+3BN—O1i | 95.78 (15) |
Co+3BNxii—O1—Mn+3BNxiii | 95.50 (14) | O1vi—Co+3BN—O1xvii | 95.78 (15) |
Co+3BNxii—O1—Mn+3BNiii | 95.50 (14) | O1vi—Co+3BN—O1xviii | 180.0 |
Co+3BNxiv—O1—Mn+2AN | 121.27 (10) | O1i—Co+3BN—O1xvii | 84.22 (15) |
Co+3BNxiv—O1—Co+2AN | 121.27 (10) | O1i—Co+3BN—O1xviii | 84.22 (15) |
Co+3BNii—O1—Co+3BNxi | 95.50 (14) | O1xvii—Co+3BN—O1xviii | 84.22 (15) |
Co+3BNxiii—O1—Mn+3BNxii | 95.50 (14) | O1iv—Mn+3BN—O1v | 84.22 (15) |
Co+3BNxiii—O1—Mn+3BNxiii | 0.0 | O1iv—Mn+3BN—O1vi | 84.22 (15) |
Co+3BNxiii—O1—Mn+3BNiii | 95.50 (14) | O1iv—Mn+3BN—O1i | 180.0 |
Co+3BNxv—O1—Mn+2AN | 121.27 (10) | O1iv—Mn+3BN—O1xvii | 95.78 (15) |
Co+3BNxv—O1—Co+2AN | 121.27 (10) | O1iv—Mn+3BN—O1xviii | 95.78 (15) |
Co+3BNiii—O1—Mn+3BNxii | 95.50 (14) | O1v—Mn+3BN—O1vi | 84.22 (15) |
Co+3BNiii—O1—Mn+3BNxiii | 95.50 (14) | O1v—Mn+3BN—O1i | 95.78 (15) |
Co+3BNiii—O1—Mn+3BNiii | 0.0 | O1v—Mn+3BN—O1xvii | 180.0 |
Co+3BNxvi—O1—Mn+2AN | 121.27 (10) | O1v—Mn+3BN—O1xviii | 95.78 (15) |
Co+3BNxvi—O1—Co+2AN | 121.27 (10) | O1vi—Mn+3BN—O1i | 95.78 (15) |
Mn+3BNxii—O1—Mn+3BNxiii | 95.50 (14) | O1vi—Mn+3BN—O1xvii | 95.78 (15) |
Mn+3BNxii—O1—Mn+3BNiii | 95.50 (14) | O1vi—Mn+3BN—O1xviii | 180.0 |
Mn+3BNxiv—O1—Mn+2AN | 121.27 (10) | O1i—Mn+3BN—O1xvii | 84.22 (15) |
Mn+3BNxiv—O1—Co+2AN | 121.27 (10) | O1i—Mn+3BN—O1xviii | 84.22 (15) |
Mn+3BNxiii—O1—Mn+3BNiii | 95.50 (14) | O1xvii—Mn+3BN—O1xviii | 84.22 (15) |
Mn+3BNxv—O1—Mn+2AN | 121.27 (10) | O1—Mn+2AN—O1xix | 109.471 (6) |
Mn+3BNxv—O1—Co+2AN | 121.27 (10) | O1—Mn+2AN—O1xx | 109.471 (12) |
Mn+3BNxvi—O1—Mn+2AN | 121.27 (10) | O1—Mn+2AN—O1xxi | 109.471 (6) |
Mn+3BNxvi—O1—Co+2AN | 121.27 (10) | O1xix—Mn+2AN—O1xx | 109.471 (6) |
Mn+2AN—O1—Co+2AN | 0.0 | O1xix—Mn+2AN—O1xxi | 109.471 (12) |
O1iv—Co+3BN—O1v | 84.22 (15) | O1xx—Mn+2AN—O1xxi | 109.471 (6) |
O1iv—Co+3BN—O1vi | 84.22 (15) | O1—Co+2AN—O1xix | 109.471 (6) |
O1iv—Co+3BN—O1i | 180.0 | O1—Co+2AN—O1xx | 109.471 (12) |
O1iv—Co+3BN—O1xvii | 95.78 (15) | O1—Co+2AN—O1xxi | 109.471 (6) |
O1iv—Co+3BN—O1xviii | 95.78 (15) | O1xix—Co+2AN—O1xx | 109.471 (6) |
O1v—Co+3BN—O1vi | 84.22 (15) | O1xix—Co+2AN—O1xxi | 109.471 (12) |
O1v—Co+3BN—O1i | 95.78 (15) | O1xx—Co+2AN—O1xxi | 109.471 (6) |
Symmetry codes: (i) −x+3/4, −y+3/4, z; (ii) z, −x+3/4, −y+3/4; (iii) −y+3/4, z, −x+3/4; (iv) x+1/4, y+1/4, −z+1; (v) −z+1, x+1/4, y+1/4; (vi) y+1/4, −z+1, x+1/4; (vii) −z+1/4, x, −y+1/4; (viii) −z+1/4, −x+1/4, y; (ix) z, −x−3/4, −y−3/4; (x) −x+7/4, −y+3/4, z−1; (xi) −y+7/4, z−1, −x+3/4; (xii) −x+3/4, −y+7/4, z−1; (xiii) z−1, −x+7/4, −y+3/4; (xiv) −x+3/4, −y+3/4, z−1; (xv) z−1, −x+3/4, −y+3/4; (xvi) −y+3/4, z−1, −x+3/4; (xvii) z−1, −x+3/4, −y+7/4; (xviii) −y+3/4, z−1, −x+7/4; (xix) −z−3/4, x−2, −y−3/4; (xx) −z−3/4, −x−7/4, y−1; (xxi) z−1, −x−3/4, −y+1/4. |
Experimental details
(MN0_4CO0_6CR2O4_phase_1) | (MNCO2O4_phase_1) | (MN1_5CO1_5O4_phase_1) | (MN1_5CO1_5O4_phase_2) | |
Crystal data | ||||
Chemical formula | Co0.15Cr0.42Mn0.19O | Co0.43Mn0.32O | Co0.23Mn0.52O | Co0.33Mn0.42O |
Mr | 56.56 | 58.91 | 58.12 | 58.54 |
Crystal system, space group | Cubic, Fd3m | Cubic, Fd3m | Tetragonal, I41/amd | Cubic, Fd3m |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 8.3777 (10), 8.3777, 8.3777 | 8.2685 (9), 8.2685, 8.2685 | 5.7184 (10), 5.7184, 9.208 (2) | 8.3015 (13), 8.3015, 8.3015 |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 588.0 (2) | 565.31 (19) | 301.09 (14) | 572.1 (3) |
Z | 32 | 32 | 16 | 32 |
Radiation type | Kα1, Kα2, λ = 1.821324 Å | Kα1, Kα2, λ = 1.819625 Å | Kα1, Kα2, λ = 1.82122 Å | Kα1, Kα2, λ = 1.82122 Å |
Specimen shape, size (mm) | ?; ?, ?; ? × ?; ? | ?; ?, ?; ? × ?; ? | ?; ?, ?; ? × ?; ? | ?; ?, ?; ? × ?; ? |
Data collection | ||||
Diffractometer | ?; ? | ?; ? | ?; ? | ?; ? |
Specimen mounting | ?; ? | ?; ? | ?; ? | ?; ? |
Data collection mode | ?; ? | ?; ? | ?; ? | ?; ? |
Scan method | ?; ? | ?; ? | ?; ? | ?; ? |
2θ values (°) | 2θmin = 19.802 2θmax = 79.802 2θstep = 0.05 | 2θmin = 27.827 2θmax = 67.827 2θstep = 0.05 | 2θmin = 27.893 2θmax = 67.893 2θstep = 0.05 | 2θmin = 27.893 2θmax = 67.893 2θstep = 0.05 |
Refinement | ||||
R factors and goodness of fit | Rp = 0.093, Rwp = 0.134, Rexp = 0.102, R(F2) = 0.02849, χ2 = 1.322 | Rp = 0.112, Rwp = 0.147, Rexp = 0.117, R(F2) = 0.10144, χ2 = 1.464 | Rp = 0.106, Rwp = 0.137, Rexp = 0.096, R(F2) = 0.13557, χ2 = 1.796 | Rp = 0.106, Rwp = 0.137, Rexp = 0.096, R(F2) = 0.13557, χ2 = 1.796 |
No. of data points | 2988 | 3027 | 3100 | 3100 |
No. of parameters | 31 | 31 | 35 | 35 |
(Δ/σ)max | 0.25 | 0.96 | 1.25 | 1.25 |
Computer programs: GSAS.