Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813010546/fs5035sup1.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889813010546/fs5035TbMnO3sup2.rtv | |
Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813010546/fs5035sup3.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889813010546/fs5035Yb25Tb75sup4.rtv | |
Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813010546/fs5035sup5.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889813010546/fs5035Yb50Tb50sup6.rtv | |
Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813010546/fs5035sup7.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889813010546/fs5035Yb75Tb25sup8.rtv | |
Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813010546/fs5035sup9.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889813010546/fs5035YbMnO3sup10.rtv |
Cell refinement: GSAS software; program(s) used to solve structure: GSAS software; program(s) used to refine structure: GSAS software.
MnO3Tb | V = 229.27 (2) Å3 |
Mr = 261.86 | Z = 4 |
Orthorhombic, Pnma | Cu Kα1, Cu Kα2 radiation, λ = 1.540500, 1.544300 Å |
a = 5.8307 (2) Å | T = 295 K |
b = 7.4146 (3) Å | ?, ? × ? × ? mm |
c = 5.3031 (2) Å | Specimen preparation: Prepared at 1773 K and 101 kPa |
Rigaku Geigerflex diffractometer | Data collection mode: reflection |
Radiation source: X-ray tube | Scan method: step |
Specimen mounting: packed powder pellet | 2θmin = 12.02°, 2θmax = 139.98°, 2θstep = 0.02° |
Rp = 0.089 | 6399 data points |
Rwp = 0.123 | Excluded region(s): There were two excluded regions: from 4.02 to 12.00 degrees because there is no relevant information there and from 31.62 to 32.26 degrees where a very small peak from the non reacted rare earth oxide R2O3 was observed |
Rexp = 0.094 | Profile function: CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 0.000 #2(GV) = 6.224 #3(GW) = 7.764 #4(GP) = 0.000 #5(LX) = 0.000 #6(LY) = 25.851 #7(S/L) = 0.0346 #8(H/L) = 0.0273 #9(trns) = -7.62 #10(shft)= 1.6525 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
R(F2) = 0.04276 | |
χ2 = 1.716 | Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 41.8959 2: -5.30503 3: 8.05638 4: -2.06175 5: -0.870980 6: -1.05595 7: 0.191005 8: 0.163087 9: -8.878920E-0210: -8.072430E-02 |
MnO3Tb | V = 229.27 (2) Å3 |
Mr = 261.86 | Z = 4 |
Orthorhombic, Pnma | Cu Kα1, Cu Kα2 radiation, λ = 1.540500, 1.544300 Å |
a = 5.8307 (2) Å | T = 295 K |
b = 7.4146 (3) Å | ?, ? × ? × ? mm |
c = 5.3031 (2) Å |
Rigaku Geigerflex diffractometer | Scan method: step |
Specimen mounting: packed powder pellet | 2θmin = 12.02°, 2θmax = 139.98°, 2θstep = 0.02° |
Data collection mode: reflection |
x | y | z | Uiso*/Ueq | ||
Tb1 | 0.08002 (14) | 0.25 | 0.9836 (2) | 0.0097 (3)* | |
O1 | 0.4638 (14) | 0.25 | 0.1040 (15) | 0.015 (3)* | |
O2 | 0.3293 (12) | 0.0521 (9) | 0.7024 (13) | 0.029 (2)* | |
Mn1 | 0.0 | 0.0 | 0.5 | 0.0088 (6)* |
Tb1—Tb1i | 3.8269 (4) | O1—Mn1xii | 1.945 (3) |
Tb1—Tb1ii | 3.8269 (4) | O1—Mn1xiii | 1.945 (3) |
Tb1—Tb1iii | 3.8259 (14) | O2—Tb1 | 2.548 (7) |
Tb1—Tb1iv | 3.8259 (14) | O2—Tb1xiv | 2.577 (6) |
Tb1—O1v | 2.327 (8) | O2—Tb1iv | 2.294 (7) |
Tb1—O1iii | 2.290 (8) | O2—Mn1 | 2.233 (7) |
Tb1—O2 | 2.548 (7) | O2—Mn1viii | 1.906 (7) |
Tb1—O2vi | 2.577 (6) | Mn1—Tb1xi | 3.3396 (9) |
Tb1—O2vii | 2.548 (7) | Mn1—Tb1 | 3.1985 (9) |
Tb1—O2viii | 2.577 (6) | Mn1—Tb1xiv | 3.0725 (7) |
Tb1—O2iii | 2.294 (7) | Mn1—Tb1xv | 3.1985 (9) |
Tb1—O2ix | 2.294 (7) | Mn1—Tb1i | 3.3396 (9) |
Tb1—Mn1 | 3.1985 (9) | Mn1—Tb1iii | 3.0725 (7) |
Tb1—Mn1v | 3.3396 (9) | Mn1—O1xvi | 1.945 (3) |
Tb1—Mn1vi | 3.0725 (7) | Mn1—O1xvii | 1.945 (3) |
Tb1—Mn1vii | 3.1985 (9) | Mn1—O2 | 2.233 (7) |
Tb1—Mn1x | 3.3396 (9) | Mn1—O2xiii | 1.906 (7) |
Tb1—Mn1viii | 3.0725 (7) | Mn1—O2xv | 2.233 (7) |
O1—Tb1xi | 2.327 (8) | Mn1—O2ix | 1.906 (7) |
O1—Tb1iv | 2.290 (8) | ||
O1v—Tb1—O1xviii | 91.29 (19) | O2viii—Tb1—O2ix | 76.6 (3) |
O1v—Tb1—O2 | 67.2 (2) | O2viii—Tb1—Mn1vi | 110.37 (15) |
O1v—Tb1—O2vi | 71.29 (18) | O2viii—Tb1—Mn1viii | 45.53 (16) |
O1v—Tb1—O2vii | 67.2 (2) | O2xix—Tb1—O2ix | 79.5 (3) |
O1v—Tb1—O2viii | 71.29 (18) | O2xx—Tb1—Mn1vi | 97.70 (17) |
O1v—Tb1—O2xix | 136.94 (19) | O2xx—Tb1—Mn1viii | 154.95 (19) |
O1v—Tb1—O2ix | 136.94 (19) | O2xxi—Tb1—Mn1vi | 154.95 (19) |
O1v—Tb1—Mn1vi | 39.27 (6) | O2xxi—Tb1—Mn1viii | 97.70 (17) |
O1v—Tb1—Mn1viii | 39.27 (6) | Mn1vi—Tb1—Mn1viii | 74.214 (19) |
O1xix—Tb1—O2 | 136.7 (2) | Tb1xi—O1—Tb1iv | 123.1 (4) |
O1xix—Tb1—O2vi | 68.33 (18) | Tb1xi—O1—Mn1xii | 91.5 (2) |
O1xix—Tb1—O2vii | 136.7 (2) | Tb1xi—O1—Mn1xiii | 91.5 (2) |
O1xix—Tb1—O2viii | 68.33 (18) | Tb1xxii—O1—Mn1xii | 103.8 (2) |
O1xix—Tb1—O2xix | 102.8 (2) | Tb1xxii—O1—Mn1xiii | 103.8 (2) |
O1xix—Tb1—O2ix | 102.8 (2) | Mn1xii—O1—Mn1xiii | 144.7 (5) |
O1xx—Tb1—Mn1vi | 102.05 (17) | Tb1—O2—Tb1xiv | 151.8 (3) |
O1xx—Tb1—Mn1viii | 102.05 (17) | Tb1—O2—Tb1iv | 104.3 (2) |
O2—Tb1—O2vi | 130.32 (11) | Tb1—O2—Mn1viii | 86.0 (3) |
O2—Tb1—O2vii | 70.4 (3) | Tb1xiv—O2—Tb1iv | 103.4 (3) |
O2—Tb1—O2viii | 69.26 (10) | Tb1xiv—O2—Mn1viii | 95.2 (3) |
O2—Tb1—O2xix | 118.71 (12) | Tb1xxii—O2—Mn1viii | 98.8 (3) |
O2—Tb1—O2ix | 75.13 (15) | Tb1xiv—Mn1—Tb1iii | 180.0 |
O2—Tb1—Mn1vi | 84.80 (15) | Tb1xiv—Mn1—O1xvi | 49.2 (2) |
O2—Tb1—Mn1viii | 38.22 (16) | Tb1xiv—Mn1—O1iv | 130.8 (2) |
O2vi—Tb1—O2vii | 69.26 (10) | Tb1xiv—Mn1—O2xiii | 55.8 (2) |
O2vi—Tb1—O2viii | 120.7 (3) | Tb1xiv—Mn1—O2ix | 124.2 (2) |
O2vi—Tb1—O2xix | 76.6 (3) | Tb1xviii—Mn1—O1xvi | 130.8 (2) |
O2vi—Tb1—O2ix | 151.66 (15) | Tb1xviii—Mn1—O1iv | 49.2 (2) |
O2vi—Tb1—Mn1vi | 45.53 (16) | Tb1xix—Mn1—O2xiii | 124.2 (2) |
O2vi—Tb1—Mn1viii | 110.37 (15) | Tb1xix—Mn1—O2ix | 55.8 (2) |
O2vii—Tb1—O2viii | 130.32 (11) | O1xvi—Mn1—O1iv | 180.0 |
O2vii—Tb1—O2xix | 75.13 (15) | O1xvi—Mn1—O2xiii | 89.2 (3) |
O2vii—Tb1—O2ix | 118.71 (12) | O1xvi—Mn1—O2ix | 90.9 (3) |
O2vii—Tb1—Mn1vi | 38.22 (16) | O1xxiii—Mn1—O2xiii | 90.9 (3) |
O2vii—Tb1—Mn1viii | 84.80 (15) | O1xxiii—Mn1—O2ix | 89.2 (3) |
O2viii—Tb1—O2xix | 151.66 (15) | O2xiii—Mn1—O2ix | 180.0 |
Symmetry codes: (i) −x, −y, −z+2; (ii) −x, −y+1, −z+2; (iii) x−1/2, −y+1/2, −z+3/2; (iv) x+1/2, −y+1/2, −z+3/2; (v) x, y, z+1; (vi) −x+1/2, y+1/2, z+1/2; (vii) x, −y+1/2, z; (viii) −x+1/2, −y, z+1/2; (ix) x−1/2, y, −z+3/2; (x) x, −y+1/2, z+1; (xi) x, y, z−1; (xii) −x+1/2, y+1/2, z−1/2; (xiii) −x+1/2, −y, z−1/2; (xiv) −x+1/2, y−1/2, z−1/2; (xv) −x, −y, −z+1; (xvi) −x+1/2, y−1/2, z+1/2; (xvii) x−1/2, −y+1/2, −z+1/2; (xviii) x+1/2, −y+1/2, −z+5/2; (xix) x−1/2, −y+3/2, −z+3/2; (xx) x+1/2, −y+3/2, −z+5/2; (xxi) x+1/2, y, −z+5/2; (xxii) x+3/2, −y+3/2, −z+5/2; (xxiii) x−1/2, −y+3/2, −z+1/2. |
Experimental details
Crystal data | |
Chemical formula | MnO3Tb |
Mr | 261.86 |
Crystal system, space group | Orthorhombic, Pnma |
Temperature (K) | 295 |
a, b, c (Å) | 5.8307 (2), 7.4146 (3), 5.3031 (2) |
V (Å3) | 229.27 (2) |
Z | 4 |
Radiation type | Cu Kα1, Cu Kα2, λ = 1.540500, 1.544300 Å |
Specimen shape, size (mm) | ?, ? × ? × ? |
Data collection | |
Diffractometer | Rigaku Geigerflex diffractometer |
Specimen mounting | Packed powder pellet |
Data collection mode | Reflection |
Scan method | Step |
2θ values (°) | 2θmin = 12.02 2θmax = 139.98 2θstep = 0.02 |
Refinement | |
R factors and goodness of fit | Rp = 0.089, Rwp = 0.123, Rexp = 0.094, R(F2) = 0.04276, χ2 = 1.716 |
No. of data points | 6399 |
No. of parameters | ? |
No. of restraints | ? |
Computer programs: GSAS software.