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A new beamline, fully dedicated to X-ray powder diffraction (XPD) measurements, has been installed after the exit port B of the bending magnet D10 at the Brazilian Synchrotron Light Laboratory (LNLS) and commissioned. The technical characteristics of the beamline are described and some performance indicators are listed, such as the incoming photon flux and the angular/energy resolutions obtainable under typical experimental conditions. The results of a Rietveld refinement for a standard sample of Y2O3 using high-resolution data are shown. The refined parameters match those found in the literature, within experimental error. High-resolution XPD measurements on Ba2FeReO6 demonstrate a slight departure from the ideal cubic double-perovskite structure at low temperatures, not detected by previous powder diffraction experiments. The onset of the structural transition coincides with the ferrimagnetic ordering temperature, Tc ≃ 315 K. Subtle structural features, such as those reported here for Ba2FeReO6, as well as the determination and/or refinement of complex crystal structures in polycrystalline samples are ideal candidate problems to be investigated on this beamline.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0909049505039208/ml5212sup1.cif
Contains datablocks I, II, III, global, T14KBST_phase_2, T14KBST_phase_3, T400KBST_phase_1, T400KBST_phase_2, T14KBST_p_01, T400KBST_p_01, T14KBST_overall, T400KBST_overall

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0909049505039208/ml5212Isup2.rtv
Contains datablock I

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0909049505039208/ml5212IIsup3.rtv
Contains datablock II

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0909049505039208/ml5212IIIsup4.rtv
Contains datablock III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0909049505039208/ml5212Isup5.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0909049505039208/ml5212IIsup6.hkl
Contains datablock II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0909049505039208/ml5212IIIsup7.hkl
Contains datablock III

Computing details top

Data collection: SPEC (Certified Scientific Software, 1992) for (I). Data reduction: POWF 2.11 (Virginia Tech, 2001-2003) for (I). For all compounds, program(s) used to solve structure: GSAS (Larson & Von Dreele, 2001). Program(s) used to refine structure: GSAS for (I).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
(T14KBST_phase_2) iron oxide top
Crystal data top
Fe3O4Z = 8
Mr = 231.54Synchrotron radiation, λ = 1.377285 Å
Cubic, Fd3mT = 14 K
Hall symbol: F d -3 mParticle morphology: powder
a = 8.3814 (5) Åflat_sheet, 20 × 10 mm
V = 588.78 (10) Å3
Data collection top
Huber 4+2 circle
diffractometer
Data collection mode: reflection
Radiation source: synchrotron, LNLS D10B-XPD beamlineScan method: step
Si 111 monochromator2θmin = 15.003°, 2θmax = 150.193°, 2θstep = 0.01°
Specimen mounting: copper sample holder
Refinement top
Least-squares matrix: full13520 data points
Rp = 0.168Profile 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) = 0.000 #2(GV) = 0.000 #3(GW) = 0.000 #4(LX) = 0.000 #5(LY) = 19.847 #6(trns) = 0.000 #7(asym) = 0.0000 #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 0.0010 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) = 8.917 #2(GV) = 4.299 #3(GW) = -0.168 #4(LX) = 0.000 #5(LY) = 7.306 #6(trns) = 0.000 #7(asym) = 0.0000 #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 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.26724 parameters
Rexp = 0.1950 restraints
R(F2) = 0.18130(Δ/σ)max = 0.02
χ2 = 1.904Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.69071 2: -2.03612 3: -3.99352 4: -3.60868 5: -3.03652 6: -2.11781 7: -1.58570 8: -1.02935 9: -0.776166 10: -0.281473
Crystal data top
Fe3O4Z = 8
Mr = 231.54Synchrotron radiation, λ = 1.377285 Å
Cubic, Fd3mT = 14 K
a = 8.3814 (5) Åflat_sheet, 20 × 10 mm
V = 588.78 (10) Å3
Data collection top
Huber 4+2 circle
diffractometer
Scan method: step
Specimen mounting: copper sample holder2θmin = 15.003°, 2θmax = 150.193°, 2θstep = 0.01°
Data collection mode: reflection
Refinement top
Rp = 0.168χ2 = 1.904
Rwp = 0.26713520 data points
Rexp = 0.19524 parameters
R(F2) = 0.181300 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe10.1250.1250.1250.001 (4)*
Fe20.50.50.50.001 (4)*
O0.25830.25830.25830.001 (4)*
Geometric parameters (Å, º) top
Fe1—O1.9351 (1)Fe2—Ovii2.0282 (1)
Fe1—Oi1.9351 (1)Fe2—Oviii2.0282 (1)
Fe1—Oii1.9351 (1)Fe2—Oix2.0282 (1)
Fe1—Oiii1.9351 (1)O—Fe11.9351 (1)
Fe2—Oiv2.0282 (1)O—Fe2vii2.0282 (1)
Fe2—Ov2.0282 (1)O—Fe2viii2.0282 (1)
Fe2—Ovi2.0282 (1)O—Fe2ix2.0282 (1)
O—Fe1—Ox109.471 (2)Ov—Fe2—Oix93.9965
O—Fe1—Oxi109.471 (4)Ovi—Fe2—Oxiii93.9965
O—Fe1—Oxii109.471 (2)Ovi—Fe2—Oxiv93.9965
Ox—Fe1—Oxi109.471 (2)Ovi—Fe2—Oix179.9802
Ox—Fe1—Oxii109.471 (4)Oxiii—Fe2—Oxiv86.0035
Oxi—Fe1—Oxii109.471 (2)Oxiii—Fe2—Oix86.0035
Oiv—Fe2—Ov86.0035Oxiv—Fe2—Oix86.0035
Oiv—Fe2—Ovi86.0035Fe1—O—Fe2xv122.484 (2)
Oiv—Fe2—Oxiii179.9802Fe1—O—Fe2viii122.4840 (12)
Oiv—Fe2—Oxiv93.9965Fe1—O—Fe2xvi122.4840 (12)
Oiv—Fe2—Oix93.9965Fe2xv—O—Fe2viii93.8613
Ov—Fe2—Ovi86.0035Fe2xv—O—Fe2xvi93.8613
Ov—Fe2—Oxiii93.9965Fe2viii—O—Fe2xvi93.8613
Ov—Fe2—Oxiv179.9802
Symmetry codes: (i) z+1/4, x, y+1/4; (ii) z+1/4, x+1/4, y; (iii) z, x3/4, y3/4; (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) x+3/4, y+3/4, z; (viii) z, x+3/4, y+3/4; (ix) y+3/4, z, x+3/4; (x) z3/4, x1, y7/4; (xi) z3/4, x3/4, y2; (xii) z1, x+1/4, y3/4; (xiii) x+3/4, y+7/4, z1; (xiv) z1, x+7/4, y+3/4; (xv) x+7/4, y+3/4, z1; (xvi) y+7/4, z1, x+3/4.
(T14KBST_phase_3) top
Crystal data top
Ba2FeReO6V = 259.11 (1) Å3
Mr = 306.36Z = 4
Tetragonal, I4/mmmSynchrotron radiation, λ = 1.377285 Å
Hall symbol: I 4/m m mT = 14 K
a = 5.68278 (2) ÅParticle morphology: powder
c = 8.02337 (5) Åflat_sheet, 20 × 10 mm
Data collection top
Huber 4+2 circle
diffractometer
Data collection mode: reflection
Radiation source: synchrotron, LNLS D10B-XPD beamlineScan method: step
Si 111 monochromator2θmin = 15.003°, 2θmax = 150.193°, 2θstep = 0.01°
Specimen mounting: copper sample holder
Refinement top
Least-squares matrix: full13520 data points
Rp = 0.168Profile 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) = 0.000 #2(GV) = 0.000 #3(GW) = 0.000 #4(LX) = 0.000 #5(LY) = 19.847 #6(trns) = 0.000 #7(asym) = 0.0000 #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 0.0010 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) = 8.917 #2(GV) = 4.299 #3(GW) = -0.168 #4(LX) = 0.000 #5(LY) = 7.306 #6(trns) = 0.000 #7(asym) = 0.0000 #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 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.26724 parameters
Rexp = 0.1950 restraints
R(F2) = 0.18130(Δ/σ)max = 0.02
χ2 = 1.904Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.69071 2: -2.03612 3: -3.99352 4: -3.60868 5: -3.03652 6: -2.11781 7: -1.58570 8: -1.02935 9: -0.776166 10: -0.281473
Crystal data top
Ba2FeReO6V = 259.11 (1) Å3
Mr = 306.36Z = 4
Tetragonal, I4/mmmSynchrotron radiation, λ = 1.377285 Å
a = 5.68278 (2) ÅT = 14 K
c = 8.02337 (5) Åflat_sheet, 20 × 10 mm
Data collection top
Huber 4+2 circle
diffractometer
Scan method: step
Specimen mounting: copper sample holder2θmin = 15.003°, 2θmax = 150.193°, 2θstep = 0.01°
Data collection mode: reflection
Refinement top
Rp = 0.168χ2 = 1.904
Rwp = 0.26713520 data points
Rexp = 0.19524 parameters
R(F2) = 0.181300 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
FE10.00.00.00.00840 (17)*0.9646
RE20.00.00.50.00840 (17)*0.9646
BA30.50.00.250.00325 (16)*
O40.2570 (13)0.2570 (13)0.00.0011 (10)*
O50.00.00.255 (2)0.0011 (10)*
FE60.00.00.50.00840 (17)*0.0354
RE70.00.00.00.00840 (17)*0.0354
Geometric parameters (Å, º) top
FE1—BA3i3.4781 (1)BA3—O5xxviii2.8417 (2)
FE1—BA33.4781 (1)BA3—FE63.4781 (1)
FE1—BA3ii3.4781 (1)BA3—FE6xviii3.4781 (1)
FE1—BA3iii3.4781 (1)BA3—FE6xxi3.4781 (1)
FE1—BA3iv3.4781 (1)BA3—FE6xxii3.4781 (1)
FE1—BA3v3.4781 (1)BA3—RE73.4781 (1)
FE1—BA3vi3.4781 (1)BA3—RE7xviii3.4781 (1)
FE1—BA3vii3.4781 (1)BA3—RE7xix3.4781 (1)
FE1—O42.065 (11)BA3—RE7xx3.4781 (1)
FE1—O4iii2.065 (11)O4—FE12.065 (11)
FE1—O4viii2.065 (11)O4—RE2xxii1.953 (11)
FE1—O4ix2.065 (11)O4—BA32.8396 (2)
FE1—O52.044 (17)O4—BA3iii2.8396 (2)
FE1—O5iv2.044 (17)O4—BA3v2.8396 (2)
RE2—BA3i3.4781 (1)O4—BA3vii2.8396 (2)
RE2—BA33.4781 (1)O4—FE6xxii1.953 (11)
RE2—BA3ii3.4781 (1)O4—RE72.065 (11)
RE2—BA3iii3.4781 (1)O5—FE12.044 (17)
RE2—BA3x3.4781 (1)O5—RE21.968 (17)
RE2—BA3xi3.4781 (1)O5—BA3i2.8417 (2)
RE2—BA3xii3.4781 (1)O5—BA32.8417 (2)
RE2—BA3xiii3.4781 (1)O5—BA3ii2.8417 (2)
RE2—O4xiv1.953 (11)O5—BA3iii2.8417 (2)
RE2—O4xv1.953 (11)O5—FE61.968 (17)
RE2—O4xvi1.953 (11)O5—RE72.044 (17)
RE2—O4xvii1.953 (11)FE6—BA3i3.4781 (1)
RE2—O51.968 (17)FE6—BA33.4781 (1)
RE2—O5x1.968 (17)FE6—BA3ii3.4781 (1)
BA3—FE13.4781 (1)FE6—BA3iii3.4781 (1)
BA3—FE1xviii3.4781 (1)FE6—BA3x3.4781 (1)
BA3—FE1xix3.4781 (1)FE6—BA3xi3.4781 (1)
BA3—FE1xx3.4781 (1)FE6—BA3xii3.4781 (1)
BA3—RE23.4781 (1)FE6—BA3xiii3.4781 (1)
BA3—RE2xviii3.4781 (1)FE6—O4xiv1.953 (11)
BA3—RE2xxi3.4781 (1)FE6—O4xv1.953 (11)
BA3—RE2xxii3.4781 (1)FE6—O4xvi1.953 (11)
BA3—BA3ii4.0183 (1)FE6—O4xvii1.953 (11)
BA3—BA3iii4.0183 (1)FE6—O51.968 (17)
BA3—BA3xxiii4.0183 (1)FE6—O5x1.968 (17)
BA3—BA3xxiv4.0183 (1)RE7—BA3i3.4781 (1)
BA3—BA3v4.0117 (1)RE7—BA33.4781 (1)
BA3—BA3xi4.0117 (1)RE7—BA3ii3.4781 (1)
BA3—O42.8396 (2)RE7—BA3iii3.4781 (1)
BA3—O4xxiv2.8396 (2)RE7—BA3iv3.4781 (1)
BA3—O4xxv2.8396 (2)RE7—BA3v3.4781 (1)
BA3—O4ix2.8396 (2)RE7—BA3vi3.4781 (1)
BA3—O4xix2.8396 (2)RE7—BA3vii3.4781 (1)
BA3—O4xv2.8396 (2)RE7—O42.065 (11)
BA3—O4xvi2.8396 (2)RE7—O4iii2.065 (11)
BA3—O4xxvi2.8396 (2)RE7—O4viii2.065 (11)
BA3—O52.8417 (2)RE7—O4ix2.065 (11)
BA3—O5xviii2.8417 (2)RE7—O52.044 (17)
BA3—O5xxvii2.8417 (2)RE7—O5iv2.044 (17)
BA3i—FE1—BA3109.5606 (4)BA3ii—BA3—O5xviii134.995 (5)
BA3i—FE1—BA3ii70.5734 (2)BA3ii—BA3—O5xxvii45.005 (5)
BA3i—FE1—BA3iii70.5734 (2)BA3iii—BA3—BA3xxiii180.0
BA3i—FE1—BA3iv70.4394 (4)BA3iii—BA3—BA3xxiv90.0
BA3i—FE1—BA3v180.0BA3iii—BA3—BA3v90.0
BA3i—FE1—BA3vi109.4265 (2)BA3iii—BA3—BA3xi90.0
BA3i—FE1—BA3vii109.4265 (2)BA3iii—BA3—O444.964 (4)
BA3i—FE1—O4125.2867 (1)BA3iii—BA3—O4xxiv88.9 (2)
BA3i—FE1—O4iii54.7133 (1)BA3iii—BA3—O4xxv135.036 (4)
BA3i—FE1—O4viii54.7133 (1)BA3iii—BA3—O4ix91.1 (2)
BA3i—FE1—O4ix125.2867 (1)BA3iii—BA3—O4xix135.036 (4)
BA3i—FE1—O554.7803 (2)BA3iii—BA3—O4xv88.9 (2)
BA3i—FE1—O5iv125.2197 (2)BA3iii—BA3—O4xvi44.964 (4)
BA3—FE1—BA3ii70.5734 (2)BA3iii—BA3—O4xxvi91.1 (2)
BA3—FE1—BA3iii70.5734 (2)BA3iii—BA3—O545.005 (5)
BA3—FE1—BA3iv180.0BA3iii—BA3—O5xviii134.995 (5)
BA3—FE1—BA3v70.4394 (4)BA3iii—BA3—O5xxvii134.995 (5)
BA3—FE1—BA3vi109.4266 (2)BA3xxiii—BA3—BA3xxiv90.0
BA3—FE1—BA3vii109.4265 (2)BA3xxiii—BA3—BA3v90.0
BA3—FE1—O454.7133 (1)BA3xxiii—BA3—BA3xi90.0
BA3—FE1—O4iii125.2867 (1)BA3xxiii—BA3—O4135.036 (4)
BA3—FE1—O4viii125.2867 (1)BA3xxiii—BA3—O4xxiv91.1 (2)
BA3—FE1—O4ix54.7133 (1)BA3xxiii—BA3—O4xxv44.964 (4)
BA3—FE1—O554.7803 (2)BA3xxiii—BA3—O4ix88.9 (2)
BA3—FE1—O5iv125.2197 (2)BA3xxiii—BA3—O4xix44.964 (4)
BA3ii—FE1—BA3iii109.5606 (4)BA3xxiii—BA3—O4xv91.1 (2)
BA3ii—FE1—BA3iv109.4265 (2)BA3xxiii—BA3—O4xvi135.036 (4)
BA3ii—FE1—BA3v109.4265 (2)BA3xxiii—BA3—O4xxvi88.9 (2)
BA3ii—FE1—BA3vi70.4394 (4)BA3xxiii—BA3—O5134.995 (5)
BA3ii—FE1—BA3vii180.0BA3xxiii—BA3—O5xviii45.005 (5)
BA3ii—FE1—O4125.2867 (1)BA3xxiii—BA3—O5xxvii45.005 (5)
BA3ii—FE1—O4iii125.2867 (1)BA3xxiv—BA3—BA3v90.0
BA3ii—FE1—O4viii54.7133 (1)BA3xxiv—BA3—BA3xi90.0
BA3ii—FE1—O4ix54.7133 (1)BA3xxiv—BA3—O488.9 (2)
BA3ii—FE1—O554.7803 (2)BA3xxiv—BA3—O4xxiv44.964 (4)
BA3ii—FE1—O5iv125.2197 (2)BA3xxiv—BA3—O4xxv91.1 (2)
BA3iii—FE1—BA3iv109.4266 (2)BA3xxiv—BA3—O4ix135.036 (4)
BA3iii—FE1—BA3v109.4265 (2)BA3xxiv—BA3—O4xix88.9 (2)
BA3iii—FE1—BA3vi180.0BA3xxiv—BA3—O4xv135.036 (4)
BA3iii—FE1—BA3vii70.4394 (4)BA3xxiv—BA3—O4xvi91.1 (2)
BA3iii—FE1—O454.7133 (1)BA3xxiv—BA3—O4xxvi44.964 (4)
BA3iii—FE1—O4iii54.7133 (1)BA3xxiv—BA3—O5134.995 (5)
BA3iii—FE1—O4viii125.2867 (1)BA3xxiv—BA3—O5xviii45.005 (5)
BA3iii—FE1—O4ix125.2867 (1)BA3xxiv—BA3—O5xxvii134.995 (5)
BA3iii—FE1—O554.7803 (2)BA3v—BA3—BA3xi180.0
BA3iii—FE1—O5iv125.2197 (2)BA3v—BA3—O445.058 (4)
BA3iv—FE1—BA3v109.5606 (4)BA3v—BA3—O4xxiv45.058 (4)
BA3iv—FE1—BA3vi70.5734 (2)BA3v—BA3—O4xxv45.058 (4)
BA3iv—FE1—BA3vii70.5734 (2)BA3v—BA3—O4ix45.058 (4)
BA3iv—FE1—O4125.2867 (1)BA3v—BA3—O4xix134.941 (4)
BA3iv—FE1—O4iii54.7133 (1)BA3v—BA3—O4xv134.941 (4)
BA3iv—FE1—O4viii54.7133 (1)BA3v—BA3—O4xvi134.941 (4)
BA3iv—FE1—O4ix125.2867 (1)BA3v—BA3—O4xxvi134.941 (4)
BA3iv—FE1—O5125.2197 (2)BA3v—BA3—O590.8 (3)
BA3iv—FE1—O5iv54.7803 (2)BA3v—BA3—O5xviii90.8 (3)
BA3v—FE1—BA3vi70.5734 (2)BA3v—BA3—O5xxvii89.2 (3)
BA3v—FE1—BA3vii70.5734 (2)BA3xi—BA3—O4134.941 (4)
BA3v—FE1—O454.7133 (1)BA3xi—BA3—O4xxiv134.941 (4)
BA3v—FE1—O4iii125.2867 (1)BA3xi—BA3—O4xxv134.941 (4)
BA3v—FE1—O4viii125.2867 (1)BA3xi—BA3—O4ix134.941 (4)
BA3v—FE1—O4ix54.7133 (1)BA3xi—BA3—O4xix45.058 (4)
BA3v—FE1—O5125.2197 (2)BA3xi—BA3—O4xv45.058 (4)
BA3v—FE1—O5iv54.7803 (2)BA3xi—BA3—O4xvi45.058 (4)
BA3vi—FE1—BA3vii109.5606 (4)BA3xi—BA3—O4xxvi45.058 (4)
BA3vi—FE1—O4125.2867 (1)BA3xi—BA3—O589.2 (3)
BA3vi—FE1—O4iii125.2867 (1)BA3xi—BA3—O5xviii89.2 (3)
BA3vi—FE1—O4viii54.7133 (1)BA3xi—BA3—O5xxvii90.8 (3)
BA3vi—FE1—O4ix54.7133 (1)O4—BA3—O4xxiv58.2 (4)
BA3vi—FE1—O5125.2197 (2)O4—BA3—O4xxv90.117 (8)
BA3vi—FE1—O5iv54.7803 (2)O4—BA3—O4ix61.9 (4)
BA3vii—FE1—O454.7133 (1)O4—BA3—O4xix177.7 (4)
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RE2xviii—BA3—O4xxv90.57 (12)BA3ii—RE7—O4ix54.7133 (1)
RE2xviii—BA3—O4ix143.6 (2)BA3ii—RE7—O554.7803 (2)
RE2xviii—BA3—O4xix34.2 (2)BA3ii—RE7—O5iv125.2197 (2)
RE2xviii—BA3—O4xv90.73 (12)BA3iii—RE7—BA3iv109.4266 (2)
RE2xviii—BA3—O4xvi90.73 (12)BA3iii—RE7—BA3v109.4265 (2)
RE2xviii—BA3—O4xxvi34.2 (2)BA3iii—RE7—BA3vi180.0
RE2xviii—BA3—O5144.0 (3)BA3iii—RE7—BA3vii70.4394 (4)
RE2xviii—BA3—O5xviii34.5 (3)BA3iii—RE7—O454.7133 (1)
RE2xviii—BA3—O5xxvii90.4 (2)BA3iii—RE7—O4iii54.7133 (1)
RE2xxi—BA3—RE2xxii109.5606 (4)BA3iii—RE7—O4viii125.2867 (1)
RE2xxi—BA3—BA3ii54.7133 (1)BA3iii—RE7—O4ix125.2867 (1)
RE2xxi—BA3—BA3iii125.2867 (1)BA3iii—RE7—O554.7803 (2)
RE2xxi—BA3—BA3xxiii54.7133 (1)BA3iii—RE7—O5iv125.2197 (2)
RE2xxi—BA3—BA3xxiv125.2867 (1)BA3iv—RE7—BA3v109.5606 (4)
RE2xxi—BA3—BA3v54.7803 (2)BA3iv—RE7—BA3vi70.5734 (2)
RE2xxi—BA3—BA3xi125.2197 (2)BA3iv—RE7—BA3vii70.5734 (2)
RE2xxi—BA3—O490.73 (12)BA3iv—RE7—O4125.2867 (1)
RE2xxi—BA3—O4xxiv90.73 (12)BA3iv—RE7—O4iii54.7133 (1)
RE2xxi—BA3—O4xxv34.2 (2)BA3iv—RE7—O4viii54.7133 (1)
RE2xxi—BA3—O4ix34.2 (2)BA3iv—RE7—O4ix125.2867 (1)
RE2xxi—BA3—O4xix90.57 (12)BA3iv—RE7—O5125.2197 (2)
RE2xxi—BA3—O4xv90.57 (12)BA3iv—RE7—O5iv54.7803 (2)
RE2xxi—BA3—O4xvi143.6 (2)BA3v—RE7—BA3vi70.5734 (2)
RE2xxi—BA3—O4xxvi143.6 (2)BA3v—RE7—BA3vii70.5734 (2)
RE2xxi—BA3—O590.4 (2)BA3v—RE7—O454.7133 (1)
RE2xxi—BA3—O5xviii90.4 (2)BA3v—RE7—O4iii125.2867 (1)
RE2xxi—BA3—O5xxvii34.5 (3)BA3v—RE7—O4viii125.2867 (1)
RE2xxii—BA3—BA3ii125.2867 (1)BA3v—RE7—O4ix54.7133 (1)
RE2xxii—BA3—BA3iii54.7133 (1)BA3v—RE7—O5125.2197 (2)
RE2xxii—BA3—BA3xxiii125.2867 (1)BA3v—RE7—O5iv54.7803 (2)
RE2xxii—BA3—BA3xxiv54.7133 (1)BA3vi—RE7—BA3vii109.5606 (4)
RE2xxii—BA3—BA3v54.7803 (2)BA3vi—RE7—O4125.2867 (1)
RE2xxii—BA3—BA3xi125.2197 (2)BA3vi—RE7—O4iii125.2867 (1)
RE2xxii—BA3—O434.2 (2)BA3vi—RE7—O4viii54.7133 (1)
RE2xxii—BA3—O4xxiv34.2 (2)BA3vi—RE7—O4ix54.7133 (1)
RE2xxii—BA3—O4xxv90.73 (12)BA3vi—RE7—O5125.2197 (2)
RE2xxii—BA3—O4ix90.73 (12)BA3vi—RE7—O5iv54.7803 (2)
RE2xxii—BA3—O4xix143.6 (2)BA3vii—RE7—O454.7133 (1)
RE2xxii—BA3—O4xv143.6 (2)BA3vii—RE7—O4iii54.7133 (1)
RE2xxii—BA3—O4xvi90.57 (12)BA3vii—RE7—O4viii125.2867 (1)
RE2xxii—BA3—O4xxvi90.57 (12)BA3vii—RE7—O4ix125.2867 (1)
RE2xxii—BA3—O590.4 (2)BA3vii—RE7—O5125.2197 (2)
RE2xxii—BA3—O5xviii90.4 (2)BA3vii—RE7—O5iv54.7803 (2)
RE2xxii—BA3—O5xxvii144.0 (3)O4—RE7—O4iii90.0
BA3ii—BA3—BA3iii90.0O4—RE7—O4viii179.9802
BA3ii—BA3—BA3xxiii90.0O4—RE7—O4ix90.0
BA3ii—BA3—BA3xxiv180.0O4—RE7—O590.0
BA3ii—BA3—BA3v90.0O4—RE7—O5iv90.0
BA3ii—BA3—BA3xi90.0O4iii—RE7—O4viii90.0
BA3ii—BA3—O491.1 (2)O4iii—RE7—O4ix179.972
BA3ii—BA3—O4xxiv135.036 (4)O4iii—RE7—O590.0
BA3ii—BA3—O4xxv88.9 (2)O4iii—RE7—O5iv90.0
BA3ii—BA3—O4ix44.964 (4)O4viii—RE7—O4ix90.0
BA3ii—BA3—O4xix91.1 (2)O4viii—RE7—O590.0
BA3ii—BA3—O4xv44.964 (4)O4viii—RE7—O5iv90.0
BA3ii—BA3—O4xvi88.9 (2)O4ix—RE7—O590.0
BA3ii—BA3—O4xxvi135.036 (4)O4ix—RE7—O5iv90.0
BA3ii—BA3—O545.005 (5)O5—RE7—O5iv180.0
Symmetry codes: (i) x1, y, z; (ii) y, x1, z; (iii) y, x, z; (iv) x, y, z; (v) x+1, y, z; (vi) y, x, z; (vii) y, x+1, z; (viii) x, y, z; (ix) y, x, z; (x) x, y, z+1; (xi) x+1, y, z+1; (xii) y, x, z+1; (xiii) y, x+1, z+1; (xiv) x1/2, y1/2, z+1/2; (xv) y+1/2, x1/2, z+1/2; (xvi) x+1/2, y+1/2, z+1/2; (xvii) y1/2, x+1/2, z+1/2; (xviii) x+1, y, z; (xix) x+1/2, y1/2, z+1/2; (xx) x+1/2, y+1/2, z+1/2; (xxi) x+1/2, y1/2, z1/2; (xxii) x+1/2, y+1/2, z1/2; (xxiii) y+1, x1, z; (xxiv) y+1, x, z; (xxv) x+1, y, z; (xxvi) y+1/2, x+1/2, z+1/2; (xxvii) x1/2, y3/2, z1/2; (xxviii) x1/2, y1/2, z1/2.
(T400KBST_phase_1) top
Crystal data top
Ba2FeReO6Z = 8
Mr = 306.36? radiation, λ = 1.377287 Å
Cubic, Fm3mT = 400 K
Hall symbol: F m 3 mParticle morphology: powder
a = 8.063327 (13) Åflat_sheet, 20 × 10 mm
V = 524.26 (1) Å3
Data collection top
Huber 4+2 circle
diffractometer
Data collection mode: reflection
Radiation source: synchrotron, LNLS D10B-XPD beamlineScan method: step
Si 111 monochromator2θmin = 15.003°, 2θmax = 150.193°, 2θstep = 0.01°
Specimen mounting: copper sample holder
Refinement top
Least-squares matrix: full13520 data points
Rp = 0.149Profile 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) = 1.637 #2(GV) = 2.828 #3(GW) = 0.012 #4(LX) = 0.000 #5(LY) = 8.663 #6(trns) = 0.000 #7(asym) = 0.0000 #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 0.0010 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) = 0.000 #2(GV) = 0.000 #3(GW) = 0.000 #4(LX) = 0.000 #5(LY) = 12.919 #6(trns) = 0.000 #7(asym) = 0.0000 #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 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.22125 parameters
Rexp = 0.1700 restraints
R(F2) = 0.12564(Δ/σ)max = 0.02
χ2 = 1.690Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 5.36654 2: 1.01816 3: -5.78612 4: -0.425017 5: -3.39798 6: -0.251197 7: -1.97797 8: 0.272396 9: -0.804030 10: 0.197454
Crystal data top
Ba2FeReO6Z = 8
Mr = 306.36? radiation, λ = 1.377287 Å
Cubic, Fm3mT = 400 K
a = 8.063327 (13) Åflat_sheet, 20 × 10 mm
V = 524.26 (1) Å3
Data collection top
Huber 4+2 circle
diffractometer
Scan method: step
Specimen mounting: copper sample holder2θmin = 15.003°, 2θmax = 150.193°, 2θstep = 0.01°
Data collection mode: reflection
Refinement top
Rp = 0.149χ2 = 1.690
Rwp = 0.22113520 data points
Rexp = 0.17025 parameters
R(F2) = 0.125640 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ba0.250.250.250.0073 (2)*
Fe0.00.00.00.0101 (2)*0.9646
Re0.50.00.00.0101 (2)*0.9646
RE50.00.00.00.0100 (2)*0.0354
FE60.50.00.00.0100 (2)*0.0354
O70.2608 (9)0.00.00.0091 (12)*
Geometric parameters (Å, º) top
Ba—Fe3.4915Re—O71.929 (8)
Ba—Fei3.4915Re—O7xxvii1.929 (8)
Ba—Feii3.4915Re—O7xxviii1.929 (8)
Ba—Feiii3.4915Re—O7ix1.929 (8)
Ba—Re3.4915Re—O7xxix1.929 (8)
Ba—Reiv3.4915Re—O7xiii1.929 (8)
Ba—Rev3.4915RE5—Ba3.4915
Ba—Rei3.4915RE5—Baxiv3.4915
Ba—RE53.4915RE5—Baxv3.4915
Ba—RE5i3.4915RE5—Baxvi3.4915
Ba—RE5ii3.4915RE5—Baxvii3.4915
Ba—RE5iii3.4915RE5—Baxviii3.4915
Ba—FE63.4915RE5—Baxix3.4915
Ba—FE6iv3.4915RE5—Baxx3.4915
Ba—FE6v3.4915RE5—O72.103 (8)
Ba—FE6i3.4915RE5—O7iv2.103 (8)
Ba—O72.8521 (2)RE5—O7v2.103 (8)
Ba—O7iv2.8521 (2)RE5—O7xix2.103 (8)
Ba—O7v2.8521 (2)RE5—O7xxi2.103 (8)
Ba—O7i2.8521 (2)RE5—O7xxii2.103 (8)
Ba—O7vi2.8521 (2)FE6—Ba3.4915
Ba—O7vii2.8521 (2)FE6—Baxiv3.4915
Ba—O7viii2.8521 (2)FE6—Baxxiii3.4915
Ba—O7ix2.8521 (2)FE6—Baxvi3.4915
Ba—O7x2.8521 (2)FE6—Baxxiv3.4915
Ba—O7xi2.8521 (2)FE6—Baxxv3.4915
Ba—O7xii2.8521 (2)FE6—Baxix3.4915
Ba—O7xiii2.8521 (2)FE6—Baxxvi3.4915
Fe—Ba3.4915FE6—O71.929 (8)
Fe—Baxiv3.4915FE6—O7xxvii1.929 (8)
Fe—Baxv3.4915FE6—O7xxviii1.929 (8)
Fe—Baxvi3.4915FE6—O7ix1.929 (8)
Fe—Baxvii3.4915FE6—O7xxix1.929 (8)
Fe—Baxviii3.4915FE6—O7xiii1.929 (8)
Fe—Baxix3.4915O7—Ba2.8521 (2)
Fe—Baxx3.4915O7—Baxiv2.8521 (2)
Fe—O72.103 (8)O7—Baxvi2.8521 (2)
Fe—O7iv2.103 (8)O7—Baxix2.8521 (2)
Fe—O7v2.103 (8)O7—Fe2.103 (8)
Fe—O7xix2.103 (8)O7—Re1.929 (8)
Fe—O7xxi2.103 (8)O7—RE52.103 (8)
Fe—O7xxii2.103 (8)O7—FE61.929 (8)
Re—Ba3.4915O7—O7iv2.974 (11)
Re—Baxiv3.4915O7—O7v2.974 (11)
Re—Baxxiii3.4915O7—O7xix2.974 (11)
Re—Baxvi3.4915O7—O7xxii2.974 (11)
Re—Baxxiv3.4915O7—O7xxviii2.728 (11)
Re—Baxxv3.4915O7—O7ix2.728 (11)
Re—Baxix3.4915O7—O7xxix2.728 (11)
Re—Baxxvi3.4915O7—O7xiii2.728 (11)
O7—Fe—O7iv90.0O7—RE5—O7xxi180.0
O7—Fe—O7v90.0O7—RE5—O7xxii90.0
O7—Fe—O7xix90.0O7iv—RE5—O7v90.0
O7—Fe—O7xxi180.0O7iv—RE5—O7xix90.0
O7—Fe—O7xxii90.0O7iv—RE5—O7xxi90.0
O7iv—Fe—O7v90.0O7iv—RE5—O7xxii180.0
O7iv—Fe—O7xix90.0O7v—RE5—O7xix180.0
O7iv—Fe—O7xxi90.0O7v—RE5—O7xxi90.0
O7iv—Fe—O7xxii180.0O7v—RE5—O7xxii90.0
O7v—Fe—O7xix180.0O7xix—RE5—O7xxi90.0
O7v—Fe—O7xxi90.0O7xix—RE5—O7xxii90.0
O7v—Fe—O7xxii90.0O7xxi—RE5—O7xxii90.0
O7xix—Fe—O7xxi90.0O7—FE6—O7xxvii179.9604
O7xix—Fe—O7xxii90.0O7—FE6—O7xxviii90.0
O7xxi—Fe—O7xxii90.0O7—FE6—O7ix90.0
O7—Re—O7xxvii179.9604O7—FE6—O7xxix90.0
O7—Re—O7xxviii90.0O7—FE6—O7xiii90.0
O7—Re—O7ix90.0O7xxvii—FE6—O7xxviii90.0
O7—Re—O7xxix90.0O7xxvii—FE6—O7ix90.0
O7—Re—O7xiii90.0O7xxvii—FE6—O7xxix90.0
O7xxvii—Re—O7xxviii90.0O7xxvii—FE6—O7xiii90.0
O7xxvii—Re—O7ix90.0O7xxviii—FE6—O7ix180.0
O7xxvii—Re—O7xxix90.0O7xxviii—FE6—O7xxix90.0
O7xxvii—Re—O7xiii90.0O7xxviii—FE6—O7xiii90.0
O7xxviii—Re—O7ix180.0O7ix—FE6—O7xxix90.0
O7xxviii—Re—O7xxix90.0O7ix—FE6—O7xiii90.0
O7xxviii—Re—O7xiii90.0O7xxix—FE6—O7xiii180.0
O7ix—Re—O7xxix90.0Fe—O7—Re180.0
O7ix—Re—O7xiii90.0Fe—O7—RE50.0
O7xxix—Re—O7xiii180.0Fe—O7—FE6180.0
O7—RE5—O7iv90.0Re—O7—RE5180.0
O7—RE5—O7v90.0Re—O7—FE60.0
O7—RE5—O7xix90.0RE5—O7—FE6180.0
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x+1/2, y, z+1/2; (iii) x+1/2, y+1/2, z; (iv) z, x, y; (v) y, z, x; (vi) y, z+1/2, x+1/2; (vii) z, x+1/2, y+1/2; (viii) z+1/2, x, y+1/2; (ix) y+1/2, z, x+1/2; (x) x+1/2, y, z+1/2; (xi) y+1/2, z+1/2, x; (xii) x+1/2, y+1/2, z; (xiii) z+1/2, x+1/2, y; (xiv) x, y, z; (xv) z, x, y; (xvi) y, z, x; (xvii) z, x, y; (xviii) y, z, x; (xix) y, z, x; (xx) x, y, z; (xxi) x, y, z; (xxii) z, x, y; (xxiii) z+1, x, y; (xxiv) z+1, x, y; (xxv) y+1, z, x; (xxvi) x+1, y, z; (xxvii) x+1, y, z; (xxviii) y+1/2, z, x1/2; (xxix) z+1/2, x1/2, y.
(T400KBST_phase_2) iron oxide top
Crystal data top
Fe3O4Z = 8
Mr = 231.54? radiation, λ = 1.377287 Å
Cubic, Fd3mT = 400 K
Hall symbol: F d -3 mParticle morphology: powder
a = 8.3985 (5) Åflat_sheet, 20 × 10 mm
V = 592.38 (10) Å3
Data collection top
Huber 4+2 circle
diffractometer
Data collection mode: reflection
Radiation source: synchrotron, LNLS D10B-XPD beamlineScan method: step
Si 111 monochromator2θmin = 15.003°, 2θmax = 150.193°, 2θstep = 0.01°
Specimen mounting: copper sample holder
Refinement top
Least-squares matrix: full13520 data points
Rp = 0.149Profile 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) = 1.637 #2(GV) = 2.828 #3(GW) = 0.012 #4(LX) = 0.000 #5(LY) = 8.663 #6(trns) = 0.000 #7(asym) = 0.0000 #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 0.0010 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) = 0.000 #2(GV) = 0.000 #3(GW) = 0.000 #4(LX) = 0.000 #5(LY) = 12.919 #6(trns) = 0.000 #7(asym) = 0.0000 #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 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.22125 parameters
Rexp = 0.1700 restraints
R(F2) = 0.12564(Δ/σ)max = 0.02
χ2 = 1.690Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 5.36654 2: 1.01816 3: -5.78612 4: -0.425017 5: -3.39798 6: -0.251197 7: -1.97797 8: 0.272396 9: -0.804030 10: 0.197454
Crystal data top
Fe3O4Z = 8
Mr = 231.54? radiation, λ = 1.377287 Å
Cubic, Fd3mT = 400 K
a = 8.3985 (5) Åflat_sheet, 20 × 10 mm
V = 592.38 (10) Å3
Data collection top
Huber 4+2 circle
diffractometer
Scan method: step
Specimen mounting: copper sample holder2θmin = 15.003°, 2θmax = 150.193°, 2θstep = 0.01°
Data collection mode: reflection
Refinement top
Rp = 0.149χ2 = 1.690
Rwp = 0.22113520 data points
Rexp = 0.17025 parameters
R(F2) = 0.125640 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe10.1250.1250.1250.016 (4)*
Fe20.50.50.50.016 (4)*
O0.246 (10)0.246 (10)0.246 (10)0.016 (4)*
Geometric parameters (Å, º) top
Fe1—O1.76 (15)Fe2—Ovii2.14 (9)
Fe1—Oi1.76 (15)Fe2—Oviii2.14 (9)
Fe1—Oii1.76 (15)Fe2—Oix2.14 (9)
Fe1—Oiii1.76 (15)O—Fe11.76 (15)
Fe2—Oiv2.14 (9)O—Fe2vii2.14 (9)
Fe2—Ov2.14 (9)O—Fe2viii2.14 (9)
Fe2—Ovi2.14 (9)O—Fe2ix2.14 (9)
O—Fe1—Ox109.471 (2)Ov—Fe2—Oix88 (4)
O—Fe1—Oxi109.471 (4)Ovi—Fe2—Oxiii88 (4)
O—Fe1—Oxii109.471 (2)Ovi—Fe2—Oxiv88 (4)
Ox—Fe1—Oxi109.471 (2)Ovi—Fe2—Oix179.9557
Ox—Fe1—Oxii109.471 (4)Oxiii—Fe2—Oxiv92 (4)
Oxi—Fe1—Oxii109.471 (2)Oxiii—Fe2—Oix92 (4)
Oiv—Fe2—Ov92 (4)Oxiv—Fe2—Oix92 (4)
Oiv—Fe2—Ovi92 (4)Fe1—O—Fe2xv127 (3)
Oiv—Fe2—Oxiii179.9557Fe1—O—Fe2viii127 (3)
Oiv—Fe2—Oxiv88 (4)Fe1—O—Fe2xvi127 (3)
Oiv—Fe2—Oix88 (4)Fe2xv—O—Fe2viii88 (5)
Ov—Fe2—Ovi92 (4)Fe2xv—O—Fe2xvi88 (5)
Ov—Fe2—Oxiii88 (4)Fe2viii—O—Fe2xvi88 (5)
Ov—Fe2—Oxiv179.9557
Symmetry codes: (i) z+1/4, x, y+1/4; (ii) z+1/4, x+1/4, y; (iii) z, x3/4, y3/4; (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) x+3/4, y+3/4, z; (viii) z, x+3/4, y+3/4; (ix) y+3/4, z, x+3/4; (x) z3/4, x1, y7/4; (xi) z3/4, x3/4, y2; (xii) z1, x+1/4, y3/4; (xiii) x+3/4, y+7/4, z1; (xiv) z1, x+7/4, y+3/4; (xv) x+7/4, y+3/4, z1; (xvi) y+7/4, z1, x+3/4.

Experimental details

(T14KBST_phase_2)(T14KBST_phase_3)(T400KBST_phase_1)(T400KBST_phase_2)
Crystal data
Chemical formulaFe3O4Ba2FeReO6Ba2FeReO6Fe3O4
Mr231.54306.36306.36231.54
Crystal system, space groupCubic, Fd3mTetragonal, I4/mmmCubic, Fm3mCubic, Fd3m
Temperature (K)1414400400
a, b, c (Å)8.3814 (5), 8.3814, 8.38145.68278 (2), 5.682775, 8.02337 (5)8.063327 (13), 8.063327, 8.0633278.3985 (5), 8.3985, 8.3985
α, β, γ (°)90, 90, 9090, 90, 9090, 90, 9090, 90, 90
V3)588.78 (10)259.11 (1)524.26 (1)592.38 (10)
Z8488
Radiation typeSynchrotron, λ = 1.377285 ÅSynchrotron, λ = 1.377285 Å?, λ = 1.377287 Å?, λ = 1.377287 Å
Specimen shape, size (mm)Flat_sheet, 20 × 10Flat_sheet, 20 × 10Flat_sheet, 20 × 10Flat_sheet, 20 × 10
Data collection
DiffractometerHuber 4+2 circle
diffractometer
Huber 4+2 circle
diffractometer
Huber 4+2 circle
diffractometer
Huber 4+2 circle
diffractometer
Specimen mountingCopper sample holderCopper sample holderCopper sample holderCopper sample holder
Data collection modeReflectionReflectionReflectionReflection
Scan methodStepStepStepStep
2θ values (°)2θmin = 15.003 2θmax = 150.193 2θstep = 0.012θmin = 15.003 2θmax = 150.193 2θstep = 0.012θmin = 15.003 2θmax = 150.193 2θstep = 0.012θmin = 15.003 2θmax = 150.193 2θstep = 0.01
Refinement
R factors and goodness of fitRp = 0.168, Rwp = 0.267, Rexp = 0.195, R(F2) = 0.18130, χ2 = 1.904Rp = 0.168, Rwp = 0.267, Rexp = 0.195, R(F2) = 0.18130, χ2 = 1.904Rp = 0.149, Rwp = 0.221, Rexp = 0.170, R(F2) = 0.12564, χ2 = 1.690Rp = 0.149, Rwp = 0.221, Rexp = 0.170, R(F2) = 0.12564, χ2 = 1.690
No. of data points13520135201352013520
No. of parameters24242525

Computer programs: SPEC (Certified Scientific Software, 1992), POWF 2.11 (Virginia Tech, 2001-2003), GSAS (Larson & Von Dreele, 2001), GSAS.

 

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