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Neutron powder diffraction studies on the structural evolution of hexagonal multiferroic YMnO3 and YbMnO3 from 1000 K to 1400 K, and from 1000 K to 1350 K, respectively, are presented. The temperature evolution of diffraction patterns suggests that YMnO3 undergoes a phase transition to a non-polar structure above 1200 K, while YbMnO3 remains ferroelectric up to 1350 K. Detailed structural parameters were obtained as a function of temperature from Rietveld refinements. Based on this result, the distinct differences in temperature behaviour between YMnO3 and YbMnO3, and the origin of the ferroelectricity in these hexagonal multiferroics are discussed.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889807025101/ko5041sup1.cif
Contains datablocks YMO-1000K, YMO-1400K, YBMO-1000K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889807025101/ko5041YMO-1000Ksup2.rtv
Contains datablock YMO-1000K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0021889807025101/ko5041YMO-1000Ksup3.hkl
Contains datablock YMO-1000K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889807025101/ko5041YMO-1400Ksup4.rtv
Contains datablock YMO-1400K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0021889807025101/ko5041YMO-1400Ksup5.hkl
Contains datablock YMO-1400K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889807025101/ko5041YBMO-1000Ksup6.rtv
Contains datablock YBMO-1000K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0021889807025101/ko5041YBMO-1000Ksup7.hkl
Contains datablock YBMO-1000K

Computing details top

For all compounds, program(s) used to refine structure: GSAS.

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
(YMO-1000K) top
Crystal data top
MnO3YV = 381.24 (1) Å3
Mr = 191.84Z = 6
Hexagonal, P63cm? radiation, λ = ? Å
a = 6.22215 (8) Å?, ? × ? × ? mm
c = 11.37072 (16) Å
Data collection top
Refinement top
Least-squares matrix: full4888 data points
Rp = 0.020Profile function: TOF Profile function number 1 with 12 terms Profile coefficients for Von Dreele, Jorgensen & Windsor convolution function J. Appl. Cryst., 15,581-589(1982) Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 3.6008E-02 #5(sig-0) = 0.000 #2(alp-1) = 0.1002 #4(bet-1) = 1.5210E-02 #6(sig-1) = 172.609 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.02837 parameters
Rexp = 0.0120 restraints
R(F2) = 0.13213(Δ/σ)max = 0.04
χ2 = 5.476Background function: GSAS Background function number 7 with 15 terms. Linear interpolation 1: 0.269324 2: 0.258212 3: 0.242578 4: 0.242548 5: 0.236113 6: 0.241551 7: 0.246771 8: 0.254022 9: 0.271245 10: 0.258747 11: 0.318729 12: 0.300540 13: 0.348946 14: 0.329324 15: 0.313133
Crystal data top
MnO3YV = 381.24 (1) Å3
Mr = 191.84Z = 6
Hexagonal, P63cm? radiation, λ = ? Å
a = 6.22215 (8) Å?, ? × ? × ? mm
c = 11.37072 (16) Å
Data collection top
Refinement top
Rp = 0.020χ2 = 5.476
Rwp = 0.0284888 data points
Rexp = 0.01237 parameters
R(F2) = 0.132130 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Y10.00.00.2726 (6)0.0170 (7)*
Y20.333330.666670.2388 (5)0.0223 (6)*
Mn30.3516 (10)0.00.00.0147 (6)*
O40.3127 (7)0.00.1647 (6)0.0227 (8)*
O50.6549 (6)0.00.3367 (6)0.0207 (6)*
O60.00.00.4974 (8)0.038 (3)*
O70.333330.666670.0197 (5)0.0186 (7)*
Geometric parameters (Å, º) top
Y1—Y2i3.6128 (4)Y2—O5xiv2.323 (3)
Y1—Y2ii3.6128 (4)Y2—O5ix2.323 (3)
Y1—Y23.6128 (4)Y2—O5xiii2.323 (3)
Y1—Y2iii3.6128 (4)Y2—O72.491 (5)
Y1—Y2iv3.6128 (4)Mn3—Y1xvii3.387 (7)
Y1—Y2v3.6128 (4)Mn3—Y2ii3.384 (5)
Y1—Mn3vi3.387 (7)Mn3—Y2v3.384 (5)
Y1—Mn3vii3.387 (7)Mn3—O41.888 (7)
Y1—Mn3viii3.387 (7)Mn3—O5xviii1.857 (6)
Y1—O42.300 (5)Mn3—O6xvii2.188 (6)
Y1—O4ix2.300 (5)Mn3—O7ii2.032 (3)
Y1—O4x2.300 (5)Mn3—O7v2.032 (3)
Y1—O5xi2.267 (4)O4—Y12.300 (5)
Y1—O5xii2.267 (4)O4—Y2ii2.301 (3)
Y1—O5xiii2.267 (4)O4—Y2v2.301 (3)
Y1—O62.556 (8)O4—Mn31.888 (7)
Y2—Y13.6128 (4)O5—Y1xix2.267 (4)
Y2—Y1xiv3.6128 (4)O5—Y2ii2.323 (3)
Y2—Y1xv3.6128 (4)O5—Y2v2.323 (3)
Y2—Y2iv3.5924 (1)O5—Mn3xx1.857 (6)
Y2—Y2v3.5924 (1)O6—Y12.556 (8)
Y2—Y2xvi3.5924 (1)O6—Mn3vi2.188 (6)
Y2—Mn3xiv3.384 (5)O6—Mn3vii2.188 (6)
Y2—Mn3ix3.384 (5)O6—Mn3viii2.188 (6)
Y2—Mn3xiii3.384 (5)O7—Y22.491 (5)
Y2—O4xiv2.301 (3)O7—Mn3xiv2.032 (3)
Y2—O4ix2.301 (3)O7—Mn3ix2.032 (3)
Y2—O4xiii2.301 (3)O7—Mn3xiii2.032 (3)
O4—Y1—O4ix94.2 (2)O4xiv—Y2—O768.50 (13)
O4—Y1—O4x94.2 (2)O4ix—Y2—O4xiii107.37 (14)
O4—Y1—O5xi166.5 (3)O4ix—Y2—O5xiv172.8 (2)
O4—Y1—O5xii76.77 (7)O4ix—Y2—O5ix77.42 (11)
O4—Y1—O5xiii76.77 (7)O4ix—Y2—O5xiii75.68 (15)
O4—Y1—O6122.25 (16)O4ix—Y2—O768.50 (13)
O4ix—Y1—O4x94.2 (2)O4xiii—Y2—O5xiv75.68 (15)
O4ix—Y1—O5xi76.77 (7)O4xiii—Y2—O5ix172.8 (2)
O4ix—Y1—O5xii166.5 (3)O4xiii—Y2—O5xiii77.42 (11)
O4ix—Y1—O5xiii76.77 (7)O4xiii—Y2—O768.50 (13)
O4ix—Y1—O6122.25 (16)O5xiv—Y2—O5ix98.95 (15)
O4x—Y1—O5xi76.77 (7)O5xiv—Y2—O5xiii98.95 (15)
O4x—Y1—O5xii76.77 (7)O5xiv—Y2—O7118.64 (11)
O4x—Y1—O5xiii166.5 (3)O5ix—Y2—O5xiii98.95 (15)
O4x—Y1—O6122.25 (16)O5ix—Y2—O7118.64 (11)
O5xi—Y1—O5xii110.18 (18)O5xiii—Y2—O7118.64 (11)
O5xi—Y1—O5xiii110.18 (18)O4—Mn3—O5xviii171.4 (4)
O5xi—Y1—O671.25 (19)O4—Mn3—O6xvii83.4 (3)
O5xii—Y1—O5xiii110.18 (18)O4—Mn3—O7ii87.06 (19)
O5xii—Y1—O671.25 (19)O4—Mn3—O7v87.06 (19)
O5xiii—Y1—O671.25 (19)O5xviii—Mn3—O6xvii88.0 (3)
Y2iv—Y2—Y2v120.0O5xviii—Mn3—O7ii96.9 (2)
Y2iv—Y2—Y2xvi120.0O5xviii—Mn3—O7v96.9 (2)
Y2iv—Y2—O4xiv87.23 (9)O6xvii—Mn3—O7ii117.12 (16)
Y2iv—Y2—O4ix38.69 (9)O6xvii—Mn3—O7v117.12 (16)
Y2iv—Y2—O4xiii145.98 (11)O7ii—Mn3—O7v124.2 (3)
Y2iv—Y2—O5xiv138.26 (10)Y1—O4—Y2ii103.46 (18)
Y2iv—Y2—O5ix39.34 (10)Y1—O4—Y2v103.46 (18)
Y2iv—Y2—O5xiii91.56 (9)Y1—O4—Mn3129.6 (2)
Y2iv—Y2—O790.0Y2ii—O4—Y2v102.62 (18)
Y2v—Y2—Y2xvi119.9999Y2ii—O4—Mn3107.37 (18)
Y2v—Y2—O4xiv145.98 (11)Y2v—O4—Mn3107.37 (18)
Y2v—Y2—O4ix87.23 (9)Y1xix—O5—Y2ii103.83 (17)
Y2v—Y2—O4xiii38.69 (9)Y1xix—O5—Y2v103.83 (17)
Y2v—Y2—O5xiv91.56 (9)Y1xix—O5—Mn3xx110.0 (4)
Y2v—Y2—O5ix138.26 (10)Y2ii—O5—Y2v101.31 (19)
Y2v—Y2—O5xiii39.34 (10)Y2ii—O5—Mn3xx118.04 (15)
Y2v—Y2—O790.0Y2v—O5—Mn3xx118.04 (15)
Y2xvi—Y2—O4xiv38.69 (9)Y1—O6—Mn3vi90.8 (3)
Y2xvi—Y2—O4ix145.98 (11)Y1—O6—Mn3vii90.8 (3)
Y2xvi—Y2—O4xiii87.23 (9)Y1—O6—Mn3viii90.8 (3)
Y2xvi—Y2—O5xiv39.34 (10)Mn3vi—O6—Mn3vii119.982 (12)
Y2xvi—Y2—O5ix91.56 (9)Mn3vi—O6—Mn3viii119.982 (12)
Y2xvi—Y2—O5xiii138.26 (10)Mn3vii—O6—Mn3viii119.982 (12)
Y2xvi—Y2—O790.0Y2—O7—Mn3xiv96.34 (17)
O4xiv—Y2—O4ix107.37 (14)Y2—O7—Mn3ix96.34 (17)
O4xiv—Y2—O4xiii107.37 (14)Y2—O7—Mn3xiii96.34 (17)
O4xiv—Y2—O5xiv77.42 (11)Mn3xiv—O7—Mn3ix118.80 (6)
O4xiv—Y2—O5ix75.68 (15)Mn3xiv—O7—Mn3xiii118.80 (6)
O4xiv—Y2—O5xiii172.8 (2)Mn3ix—O7—Mn3xiii118.80 (6)
Symmetry codes: (i) x1, y1, z; (ii) x, y1, z; (iii) x, yx1, z; (iv) x, yx, z; (v) x+1, yx, z; (vi) xy, x, z+1/2; (vii) x, y, z+1/2; (viii) y, yx, z+1/2; (ix) y, xy, z; (x) yx, x, z; (xi) x1, y, z; (xii) y, xy1, z; (xiii) yx+1, x+1, z; (xiv) x, y+1, z; (xv) x+1, y+1, z; (xvi) x+1, yx+1, z; (xvii) xy, x, z1/2; (xviii) x+1, y, z1/2; (xix) x+1, y, z; (xx) x+1, y, z+1/2.
(YMO-1400K) top
Crystal data top
MnO3YV = 129.57 (1) Å3
Mr = 191.84Z = 2
Hexagonal, P63/mmc? radiation, λ = ? Å
a = 3.63011 (4) Å?, ? × ? × ? mm
c = 11.35350 (17) Å
Data collection top
Refinement top
Least-squares matrix: full4888 data points
Rp = 0.024Profile function: TOF Profile function number 1 with 12 terms Profile coefficients for Von Dreele, Jorgensen & Windsor convolution function J. Appl. Cryst., 15,581-589(1982) Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0000 #3(bet-0) = 4.1067E-02 #5(sig-0) = 0.000 #2(alp-1) = 0.0798 #4(bet-1) = 4.3966E-03 #6(sig-1) = 143.515 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 0.000 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.03824 parameters
Rexp = 0.0130 restraints
R(F2) = 0.25865(Δ/σ)max = 0.02
χ2 = 9.000Background function: GSAS Background function number 7 with 15 terms. Linear interpolation 1: 0.297310 2: 0.299857 3: 0.285274 4: 0.297646 5: 0.290407 6: 0.295158 7: 0.301538 8: 0.319386 9: 0.331278 10: 0.331911 11: 0.387527 12: 0.381450 13: 0.418404 14: 0.430463 15: 0.376814
Crystal data top
MnO3YV = 129.57 (1) Å3
Mr = 191.84Z = 2
Hexagonal, P63/mmc? radiation, λ = ? Å
a = 3.63011 (4) Å?, ? × ? × ? mm
c = 11.35350 (17) Å
Data collection top
Refinement top
Rp = 0.024χ2 = 9.000
Rwp = 0.0384888 data points
Rexp = 0.01324 parameters
R(F2) = 0.258650 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Y10.00.00.00.0311 (3)*
Mn20.333330.666670.250.0268 (6)*
O30.00.00.250.0400 (5)*
O40.333330.666670.08707 (16)0.0284 (3)*
Geometric parameters (Å, º) top
Y1—Y1i3.6301 (1)Mn2—O32.0958 (1)
Y1—Y1ii3.6301 (1)Mn2—O3iv2.0958 (1)
Y1—Y1iii3.6301 (1)Mn2—O3vi2.0958 (1)
Y1—Y1iv3.6301 (1)Mn2—O41.8498 (19)
Y1—Y1v3.6301 (1)Mn2—O4xi1.8498 (19)
Y1—Y1vi3.6301 (1)O3—Y12.8384 (1)
Y1—O32.8384 (1)O3—Y1xii2.8384 (1)
Y1—O3vii2.8384 (1)O3—Mn2i2.0958 (1)
Y1—O4i2.3173 (8)O3—Mn2iii2.0958 (1)
Y1—O4iii2.3173 (8)O3—Mn22.0958 (1)
Y1—O42.3173 (8)O4—Y12.3173 (8)
Y1—O4viii2.3173 (8)O4—Y1iv2.3173 (8)
Y1—O4ix2.3173 (8)O4—Y1vi2.3173 (8)
Y1—O4x2.3173 (8)O4—Mn21.8498 (19)
O4i—Y1—O4iii103.12 (5)O3—Mn2—O490.0
O4i—Y1—O4103.12 (5)O3—Mn2—O4xi90.0
O4i—Y1—O4viii76.88 (5)O3iv—Mn2—O3vi120.0
O4i—Y1—O4ix76.88 (5)O3iv—Mn2—O490.0
O4i—Y1—O4x179.9515O3iv—Mn2—O4xi90.0001
O4iii—Y1—O4103.12 (5)O3vi—Mn2—O490.0
O4iii—Y1—O4viii76.88 (5)O3vi—Mn2—O4xi89.9999
O4iii—Y1—O4ix179.9802O4—Mn2—O4xi180.0
O4iii—Y1—O4x76.88 (5)Mn2i—O3—Mn2iii120.0
O4—Y1—O4viii180.0Mn2i—O3—Mn2119.9999
O4—Y1—O4ix76.88 (5)Mn2iii—O3—Mn2120.0001
O4—Y1—O4x76.88 (5)Y1—O4—Y1iv103.12 (5)
O4viii—Y1—O4ix103.12 (5)Y1—O4—Y1vi103.12 (5)
O4viii—Y1—O4x103.12 (5)Y1—O4—Mn2115.25 (4)
O4ix—Y1—O4x103.12 (5)Y1iv—O4—Y1vi103.12 (5)
O3—Mn2—O3iv120.0001Y1iv—O4—Mn2115.25 (4)
O3—Mn2—O3vi119.9999Y1vi—O4—Mn2115.25 (4)
Symmetry codes: (i) x1, y1, z; (ii) x1, y, z; (iii) x, y1, z; (iv) x, y+1, z; (v) x+1, y, z; (vi) x+1, y+1, z; (vii) xy, x, z1/2; (viii) x, y, z; (ix) x, y+1, z; (x) x+1, y+1, z; (xi) yx, x+1, z+1/2; (xii) xy, x, z+1/2.
(YBMO-1000K) top
Crystal data top
MnO3YbV = 370.76 (1) Å3
Mr = 275.97Z = 6
Hexagonal, P63cm? radiation, λ = ? Å
a = 6.13202 (3) Å?, ? × ? × ? mm
c = 11.38556 (12) Å
Data collection top
Refinement top
Least-squares matrix: full4888 data points
Rp = 0.020Profile function: TOF Profile function number 1 with 12 terms Profile coefficients for Von Dreele, Jorgensen & Windsor convolution function J. Appl. Cryst., 15,581-589(1982) Modified by Von Dreele - unpublished (1983). #1(alp-0) = 0.0034 #3(bet-0) = 4.1269E-02 #5(sig-0) = 22.616 #2(alp-1) = 0.0713 #4(bet-1) = 1.7478E-03 #6(sig-1) = 90.631 #8(rstr ) = 0.000 #9(rsta ) = 0.000 #7(sig-2) = 20.498 #10(rsca) = 0.000 #11(s1ec) = 0.00 #12(s2ec) = 0.00 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.02720 parameters
Rexp = 0.0080 restraints
R(F2) = 0.11142(Δ/σ)max = 0.03
χ2 = 10.304Background function: GSAS Background function number 7 with 15 terms. Linear interpolation 1: 0.526725 2: 0.486738 3: 0.440959 4: 0.434004 5: 0.410003 6: 0.394718 7: 0.403923 8: 0.404579 9: 0.419840 10: 0.387649 11: 0.464335 12: 0.432354 13: 0.484822 14: 0.465887 15: 0.434145
Crystal data top
MnO3YbV = 370.76 (1) Å3
Mr = 275.97Z = 6
Hexagonal, P63cm? radiation, λ = ? Å
a = 6.13202 (3) Å?, ? × ? × ? mm
c = 11.38556 (12) Å
Data collection top
Refinement top
Rp = 0.020χ2 = 10.304
Rwp = 0.0274888 data points
Rexp = 0.00820 parameters
R(F2) = 0.111420 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
YB10.00.00.2729 (6)0.0132 (4)*
YB20.333330.666670.2350 (5)0.0154 (3)*
Mn30.3465 (16)0.00.00.0106 (7)*
O40.3061 (6)0.00.1631 (6)0.0198 (6)*
O50.6497 (6)0.00.3339 (6)0.0123 (5)*
O60.00.00.4961 (7)0.022 (2)*
O70.333330.666670.0230 (5)0.0143 (7)*
Geometric parameters (Å, º) top
YB1—YB2i3.5665 (3)YB2—O5xv2.290 (3)
YB1—YB2ii3.5664 (3)YB2—O5ix2.290 (3)
YB1—YB23.5665 (3)YB2—O5xiii2.290 (3)
YB1—YB2iii3.5664 (3)YB2—O72.414 (4)
YB1—YB2iv3.5665 (3)Mn3—YB1xiv3.347 (9)
YB1—YB2v3.5665 (3)Mn3—YB2ii3.344 (6)
YB1—Mn3vi3.347 (9)Mn3—YB2v3.344 (6)
YB1—Mn3vii3.347 (9)Mn3—O41.874 (7)
YB1—Mn3viii3.347 (9)Mn3—O5xviii1.892 (7)
YB1—O42.255 (4)Mn3—O6xiv2.125 (10)
YB1—O4ix2.255 (4)Mn3—O7ii2.022 (5)
YB1—O4x2.255 (4)Mn3—O7v2.022 (5)
YB1—O5xi2.258 (4)O4—YB12.255 (4)
YB1—O5xii2.258 (4)O4—YB2ii2.284 (2)
YB1—O5xiii2.258 (4)O4—YB2v2.284 (2)
YB1—O62.541 (5)O4—Mn31.874 (7)
YB1—O6xiv3.152 (5)O5—YB1xix2.258 (4)
YB2—YB13.5665 (3)O5—YB2ii2.290 (3)
YB2—YB1xv3.5664 (3)O5—YB2v2.290 (3)
YB2—YB1xvi3.5665 (3)O5—Mn3xx1.892 (7)
YB2—YB2iv3.5403 (1)O6—YB12.541 (5)
YB2—YB2v3.5403 (1)O6—YB1vi3.152 (5)
YB2—YB2xvii3.5403 (1)O6—Mn3vi2.125 (10)
YB2—Mn3xv3.344 (6)O6—Mn3vii2.125 (10)
YB2—Mn3ix3.344 (6)O6—Mn3viii2.125 (10)
YB2—Mn3xiii3.344 (6)O7—YB22.414 (4)
YB2—O4xv2.284 (2)O7—Mn3xv2.022 (5)
YB2—O4ix2.284 (2)O7—Mn3ix2.022 (5)
YB2—O4xiii2.284 (2)O7—Mn3xiii2.022 (5)
YB2i—YB1—YB2ii118.563 (14)YB1xv—YB2—O4ix96.10 (7)
YB2i—YB1—YB2118.562 (14)YB1xv—YB2—O4xiii144.35 (7)
YB2i—YB1—YB2iii59.517 (5)YB1xv—YB2—O5xv84.35 (8)
YB2i—YB1—YB2iv59.516 (5)YB1xv—YB2—O5ix38.02 (9)
YB2i—YB1—YB2v166.13 (7)YB1xv—YB2—O5xiii135.09 (8)
YB2i—YB1—O4130.44 (11)YB1xv—YB2—O796.94 (3)
YB2i—YB1—O4ix86.16 (3)YB1xvi—YB2—YB2iv173.06 (3)
YB2i—YB1—O4x38.51 (6)YB1xvi—YB2—YB2v60.241 (2)
YB2i—YB1—O5xi38.66 (7)YB1xvi—YB2—YB2xvii60.242 (2)
YB2i—YB1—O5xii92.129 (12)YB1xvi—YB2—O4xv96.09 (7)
YB2i—YB1—O5xiii148.78 (5)YB1xvi—YB2—O4ix144.35 (7)
YB2i—YB1—O696.94 (3)YB1xvi—YB2—O4xiii37.92 (11)
YB2ii—YB1—YB2118.563 (14)YB1xvi—YB2—O5xv38.02 (9)
YB2ii—YB1—YB2iii59.516 (5)YB1xvi—YB2—O5ix135.09 (8)
YB2ii—YB1—YB2iv166.13 (7)YB1xvi—YB2—O5xiii84.35 (8)
YB2ii—YB1—YB2v59.517 (5)YB1xvi—YB2—O796.94 (3)
YB2ii—YB1—O438.51 (6)YB2iv—YB2—YB2v120.0005
YB2ii—YB1—O4ix130.44 (11)YB2iv—YB2—YB2xvii120.0005
YB2ii—YB1—O4x86.16 (3)YB2iv—YB2—O4xv86.37 (8)
YB2ii—YB1—O5xi148.78 (5)YB2iv—YB2—O4ix39.20 (7)
YB2ii—YB1—O5xii38.66 (7)YB2iv—YB2—O4xiii146.96 (10)
YB2ii—YB1—O5xiii92.129 (12)YB2iv—YB2—O5xv137.20 (9)
YB2ii—YB1—O696.94 (3)YB2iv—YB2—O5ix39.36 (8)
YB2—YB1—YB2iii166.13 (7)YB2iv—YB2—O5xiii92.26 (8)
YB2—YB1—YB2iv59.515 (5)YB2iv—YB2—O790.0004
YB2—YB1—YB2v59.516 (5)YB2v—YB2—YB2xvii119.999
YB2—YB1—O486.16 (3)YB2v—YB2—O4xv146.96 (10)
YB2—YB1—O4ix38.51 (6)YB2v—YB2—O4ix86.37 (8)
YB2—YB1—O4x130.44 (11)YB2v—YB2—O4xiii39.20 (7)
YB2—YB1—O5xi92.128 (12)YB2v—YB2—O5xv92.26 (8)
YB2—YB1—O5xii148.78 (5)YB2v—YB2—O5ix137.20 (9)
YB2—YB1—O5xiii38.66 (7)YB2v—YB2—O5xiii39.36 (8)
YB2—YB1—O696.94 (3)YB2v—YB2—O789.9992
YB2iii—YB1—YB2iv118.563 (14)YB2xvii—YB2—O4xv39.20 (7)
YB2iii—YB1—YB2v118.563 (14)YB2xvii—YB2—O4ix146.96 (10)
YB2iii—YB1—O486.16 (3)YB2xvii—YB2—O4xiii86.37 (8)
YB2iii—YB1—O4ix130.44 (11)YB2xvii—YB2—O5xv39.36 (8)
YB2iii—YB1—O4x38.51 (6)YB2xvii—YB2—O5ix92.26 (8)
YB2iii—YB1—O5xi92.129 (12)YB2xvii—YB2—O5xiii137.20 (9)
YB2iii—YB1—O5xii38.66 (7)YB2xvii—YB2—O790.0004
YB2iii—YB1—O5xiii148.78 (5)O4xv—YB2—O4ix107.89 (11)
YB2iii—YB1—O696.94 (3)O4xv—YB2—O4xiii107.89 (11)
YB2iv—YB1—YB2v118.562 (14)O4xv—YB2—O5xv77.63 (9)
YB2iv—YB1—O4130.44 (11)O4xv—YB2—O5ix75.75 (14)
YB2iv—YB1—O4ix38.51 (6)O4xv—YB2—O5xiii171.49 (18)
YB2iv—YB1—O4x86.16 (3)O4xv—YB2—O768.99 (11)
YB2iv—YB1—O5xi38.66 (7)O4ix—YB2—O4xiii107.89 (11)
YB2iv—YB1—O5xii148.78 (5)O4ix—YB2—O5xv171.49 (18)
YB2iv—YB1—O5xiii92.128 (12)O4ix—YB2—O5ix77.63 (9)
YB2iv—YB1—O696.94 (3)O4ix—YB2—O5xiii75.75 (14)
YB2v—YB1—O438.51 (6)O4ix—YB2—O768.99 (11)
YB2v—YB1—O4ix86.16 (3)O4xiii—YB2—O5xv75.75 (14)
YB2v—YB1—O4x130.44 (11)O4xiii—YB2—O5ix171.49 (18)
YB2v—YB1—O5xi148.78 (5)O4xiii—YB2—O5xiii77.62 (9)
YB2v—YB1—O5xii92.129 (12)O4xiii—YB2—O768.99 (11)
YB2v—YB1—O5xiii38.66 (7)O5xv—YB2—O5ix97.92 (12)
YB2v—YB1—O696.94 (3)O5xv—YB2—O5xiii97.92 (12)
O4—YB1—O4ix92.25 (16)O5xv—YB2—O7119.43 (9)
O4—YB1—O4x92.25 (16)O5ix—YB2—O5xiii97.92 (12)
O4—YB1—O5xi164.3 (2)O5ix—YB2—O7119.43 (9)
O4—YB1—O5xii76.96 (6)O5xiii—YB2—O7119.43 (9)
O4—YB1—O5xiii76.96 (6)O4—Mn3—O5xviii173.1 (6)
O4—YB1—O6123.65 (12)O4—Mn3—O6xiv83.6 (3)
O4ix—YB1—O4x92.25 (16)O4—Mn3—O7ii86.2 (2)
O4ix—YB1—O5xi76.96 (6)O4—Mn3—O7v86.2 (2)
O4ix—YB1—O5xii164.3 (2)O5xviii—Mn3—O6xiv89.5 (4)
O4ix—YB1—O5xiii76.96 (6)O5xviii—Mn3—O7ii97.1 (2)
O4ix—YB1—O6123.65 (12)O5xviii—Mn3—O7v97.1 (2)
O4x—YB1—O5xi76.96 (6)O6xiv—Mn3—O7ii117.9 (2)
O4x—YB1—O5xii76.96 (6)O6xiv—Mn3—O7v117.9 (2)
O4x—YB1—O5xiii164.3 (2)O7ii—Mn3—O7v122.2 (5)
O4x—YB1—O6123.65 (12)YB1—O4—YB2ii103.57 (14)
O5xi—YB1—O5xii110.98 (12)YB1—O4—YB2v103.57 (14)
O5xi—YB1—O5xiii110.98 (12)YB1—O4—Mn3131.3 (3)
O5xi—YB1—O672.09 (13)YB2ii—O4—YB2v101.60 (14)
O5xii—YB1—O5xiii110.98 (12)YB2ii—O4—Mn3106.7 (2)
O5xii—YB1—O672.09 (13)YB2v—O4—Mn3106.7 (2)
O5xiii—YB1—O672.09 (13)YB1xix—O5—YB2ii103.32 (13)
YB1—YB2—YB1xv118.563 (14)YB1xix—O5—YB2v103.32 (13)
YB1—YB2—YB1xvi118.562 (14)YB1xix—O5—Mn3xx107.2 (4)
YB1—YB2—YB2iv60.242 (2)YB2ii—O5—YB2v101.28 (16)
YB1—YB2—YB2v60.242 (2)YB2ii—O5—Mn3xx119.76 (18)
YB1—YB2—YB2xvii173.06 (3)YB2v—O5—Mn3xx119.76 (18)
YB1—YB2—O4xv144.35 (7)YB1—O6—Mn3vi91.2 (2)
YB1—YB2—O4ix37.92 (11)YB1—O6—Mn3vii91.2 (2)
YB1—YB2—O4xiii96.09 (7)YB1—O6—Mn3viii91.2 (2)
YB1—YB2—O5xv135.08 (8)Mn3vi—O6—Mn3vii119.956 (15)
YB1—YB2—O5ix84.35 (8)Mn3vi—O6—Mn3viii119.956 (15)
YB1—YB2—O5xiii38.02 (9)Mn3vii—O6—Mn3viii119.956 (15)
YB1—YB2—O796.94 (3)YB2—O7—Mn3xv97.45 (17)
YB1xv—YB2—YB1xvi118.563 (14)YB2—O7—Mn3ix97.45 (17)
YB1xv—YB2—YB2iv60.242 (2)YB2—O7—Mn3xiii97.45 (17)
YB1xv—YB2—YB2v173.06 (3)Mn3xv—O7—Mn3ix118.34 (7)
YB1xv—YB2—YB2xvii60.242 (2)Mn3xv—O7—Mn3xiii118.34 (7)
YB1xv—YB2—O4xv37.92 (11)Mn3ix—O7—Mn3xiii118.34 (7)
Symmetry codes: (i) x1, y1, z; (ii) x, y1, z; (iii) x, yx1, z; (iv) x, yx, z; (v) x+1, yx, z; (vi) xy, x, z+1/2; (vii) x, y, z+1/2; (viii) y, yx, z+1/2; (ix) y, xy, z; (x) yx, x, z; (xi) x1, y, z; (xii) y, xy1, z; (xiii) yx+1, x+1, z; (xiv) xy, x, z1/2; (xv) x, y+1, z; (xvi) x+1, y+1, z; (xvii) x+1, yx+1, z; (xviii) x+1, y, z1/2; (xix) x+1, y, z; (xx) x+1, y, z+1/2.

Experimental details

(YMO-1000K)(YMO-1400K)(YBMO-1000K)
Crystal data
Chemical formulaMnO3YMnO3YMnO3Yb
Mr191.84191.84275.97
Crystal system, space groupHexagonal, P63cmHexagonal, P63/mmcHexagonal, P63cm
Temperature (K)???
a, c (Å)6.22215 (8), 11.37072 (16)3.63011 (4), 11.35350 (17)6.13202 (3), 11.38556 (12)
V3)381.24 (1)129.57 (1)370.76 (1)
Z626
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
Diffractometer???
Specimen mounting???
Data collection mode???
Scan method???
2θ values (°)2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?
Refinement
R factors and goodness of fitRp = 0.020, Rwp = 0.028, Rexp = 0.012, R(F2) = 0.13213, χ2 = 5.476Rp = 0.024, Rwp = 0.038, Rexp = 0.013, R(F2) = 0.25865, χ2 = 9.000Rp = 0.020, Rwp = 0.027, Rexp = 0.008, R(F2) = 0.11142, χ2 = 10.304
No. of data points488848884888
No. of parameters372420

Computer programs: GSAS.

 

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