Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The modulation of atomic positions in CaCuxMn7−xO12 (x = 0 and 0.1) was studied using synchrotron radiation powder diffraction below 250 and 220 K, respectively. The copper-rich member CaCuxMn7−xO12 (x = 0.23) does not show any modulation of the atomic positions at temperatures as low as 10 K. Using low-temperature neutron powder diffraction the modulation of the magnetic moments of Mn ions in CaCuxMn7−xO12 (x = 0, 0.1 and 0.23) has been investigated. Long-range modulated magnetic ordering in CaCuxMn7−xO12 (x = 0, 0.1 and 0.23) is observed below 90.4, 89.2 and 78.1 K. (0,0,qp) and (0,0,qm) are the propagation vectors describing the modulations of the atomic positions and the magnetic moments. For CaCuxMn7−xO12 (x = 0 and 0.1) the magnetic modulation and atomic modulation lengths are related by a factor of 2 satisfying the relation (1 − qp) = 2(1 − qm).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109025300/sn5079sup1.cif
Contains datablocks global, t010, t020, t030, t045, t050, t070, t090, t100, t150, t180, t210, t250, t293

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t010sup2.rtv
Contains datablock t010

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t020sup3.rtv
Contains datablock t020

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t030sup4.rtv
Contains datablock t030

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t045sup5.rtv
Contains datablock t045

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t050sup6.rtv
Contains datablock t050

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t070sup7.rtv
Contains datablock t070

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t090sup8.rtv
Contains datablock t090

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t100sup9.rtv
Contains datablock t100

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t150sup10.rtv
Contains datablock t150

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t180sup11.rtv
Contains datablock t180

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t210sup12.rtv
Contains datablock t210

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t250sup13.rtv
Contains datablock t250

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t293sup14.rtv
Contains datablock t293

Experimental top

(type here to add preparation details)

Refinement top

(type here to add refinement details)

Computing details top

For all compounds, program(s) used to refine structure: Jana2006 (Petricek, Dusek & Palatinus, 2006); software used to prepare material for publication: Jana2006 (Petricek, Dusek & Palatinus, 2006).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
(t010) top
Crystal data top
CaMn7O12Z = 3
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.126 Mg m3
q = 0.92032c*Synchrotron radiation, λ = 0.39996 Å
a = 10.44304 (1) ÅT = 10 K
c = 6.343439 (5) Å?, ? × ? × ? mm
V = 599.11 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.002°, 2θmax = 40.998°, 2θstep = 0.002°
Refinement top
Rp = 0.09875 parameters
Rwp = 0.1170 restraints
Rexp = 0.0520 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
23770 data points(Δ/σ)max = 0.192
Excluded region(s): from 0.4 to 2.000, from 41 to 47.986Background function: 36 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 599.11 Å3
Mr = 616.6Z = 3
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.92032c*T = 10 K
a = 10.44304 (1) Å?, ? × ? × ? mm
c = 6.343439 (5) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.002°, 2θmax = 40.998°, 2θstep = 0.002°
Refinement top
Rp = 0.09823770 data points
Rwp = 0.11775 parameters
Rexp = 0.0520 restraints
χ2 = NOT FOUND(Δ/σ)max = 0.192
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca0000.0058 (3)*
Mn10.5000.00377 (5)*
Mn20.50.50.50.00377 (5)*
Mn3000.50.00377 (5)*
O10.2231 (2)0.2742 (2)0.0817 (3)0.00525 (19)*
O20.3416 (2)0.52176 (19)0.3415 (3)0.00525 (19)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Bond lengths (Å) top
AverageMinimumMaximum
Ca—Mn2i3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn2ii3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn2iii3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn2iv3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn2v3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn2vi3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn3vii3.172 (3)3.153 (4)3.190 (4)
Ca—Mn33.172 (3)3.153 (4)3.190 (4)
Ca—O12.689 (4)2.601 (4)2.776 (4)
Ca—O1viii2.689 (6)2.601 (6)2.776 (6)
Ca—O1ix2.689 (8)2.601 (7)2.776 (8)
Ca—O1x2.689 (4)2.601 (4)2.776 (4)
Ca—O1xi2.689 (6)2.601 (6)2.776 (6)
Ca—O1xii2.689 (8)2.601 (7)2.776 (8)
Ca—O2i2.586 (7)2.580 (7)2.592 (6)
Ca—O2iii2.586 (6)2.580 (6)2.592 (6)
Ca—O2v2.586 (7)2.580 (8)2.592 (7)
Ca—O2xiii2.586 (7)2.580 (7)2.592 (6)
Ca—O2xiv2.586 (6)2.580 (6)2.592 (6)
Ca—O2xv2.586 (7)2.580 (8)2.592 (7)
Mn1—Mn2i3.1961 (12)3.1058 (12)3.2861 (13)
Mn1—Mn2xvi3.1961 (12)3.1058 (12)3.2861 (13)
Mn1—Mn2xvii3.1722 (14)3.134 (3)3.211 (3)
Mn1—Mn2xviii3.1722 (14)3.134 (3)3.211 (3)
Mn1—Mn2xix3.195 (2)3.107 (2)3.285 (2)
Mn1—Mn2vi3.195 (2)3.107 (2)3.285 (2)
Mn1—Mn3xx3.1962 (14)3.1523 (19)3.242 (2)
Mn1—Mn3xvi3.1962 (14)3.1523 (19)3.242 (2)
Mn1—O1xvi1.910 (6)1.892 (6)1.928 (6)
Mn1—O1xviii2.715 (8)2.510 (8)2.921 (8)
Mn1—O1xxi3.290 (6)3.204 (6)3.380 (6)
Mn1—O1xxii1.910 (6)1.892 (6)1.928 (6)
Mn1—O1xi2.715 (8)2.510 (8)2.921 (8)
Mn1—O1xxiii3.290 (6)3.204 (6)3.380 (6)
Mn1—O2xvi1.903 (4)1.892 (4)1.915 (4)
Mn1—O2xviii2.805 (7)2.750 (7)2.859 (8)
Mn1—O2vi3.329 (8)3.282 (7)3.380 (7)
Mn1—O2xxii1.903 (4)1.892 (4)1.915 (4)
Mn1—O2xi2.805 (7)2.750 (7)2.859 (8)
Mn1—O2xxiv3.329 (8)3.282 (7)3.380 (7)
Mn2—O1xxv2.045 (7)1.980 (7)2.107 (7)
Mn2—O1xxvi1.891 (6)1.881 (7)1.901 (7)
Mn2—O1xxvii2.044 (7)1.980 (7)2.107 (7)
Mn2—O1xxviii1.891 (6)1.881 (7)1.901 (7)
Mn2—O22.043 (7)1.956 (7)2.133 (7)
Mn2—O2xxix2.043 (7)1.956 (7)2.133 (7)
Mn3—O2xxx1.913 (7)1.868 (6)1.958 (6)
Mn3—O2xxv1.913 (6)1.868 (5)1.958 (5)
Mn3—O2xxxi1.913 (8)1.868 (8)1.958 (8)
Mn3—O2xiii1.912 (7)1.868 (6)1.958 (6)
Mn3—O2xiv1.912 (6)1.868 (5)1.958 (5)
Mn3—O2xv1.912 (8)1.868 (8)1.958 (8)
O1—O1xxv2.733 (9)2.657 (9)2.809 (9)
O1—O1vi2.733 (7)2.657 (8)2.809 (7)
O1—O1xi2.836 (10)2.786 (10)2.889 (10)
O1—O1xii2.836 (10)2.786 (10)2.889 (10)
O1—O22.782 (7)2.715 (7)2.847 (7)
O1—O2iii2.811 (8)2.693 (8)2.929 (8)
O1—O2vi2.846 (11)2.771 (11)2.921 (10)
O1—O2xiii2.606 (7)2.592 (7)2.619 (8)
O1—O2xxxii2.759 (11)2.733 (12)2.785 (12)
O1—O2xv2.936 (8)2.889 (8)2.982 (8)
O2—O2xxxiii2.700 (9)2.644 (8)2.758 (8)
O2—O2xxxiv2.700 (12)2.644 (10)2.758 (10)
O2—O2xxxii2.711 (9)2.663 (8)2.758 (9)
O2—O2xxviii2.711 (7)2.663 (7)2.758 (7)
Symmetry codes: (i) x11/3, x22/3, x32/3, x4; (ii) x12/3, x21/3, x31/3, x4; (iii) x2+2/3, x1x2+1/3, x32/3, x4; (iv) x2+1/3, x1x21/3, x31/3, x4; (v) x1+x21/3, x1+1/3, x32/3, x4; (vi) x1+x2+1/3, x1+2/3, x31/3, x4; (vii) x1, x2, x31, x4; (viii) x2, x1x2, x3, x4; (ix) x1+x2, x1, x3, x4; (x) x1, x2, x3, x4; (xi) x2, x1+x2, x3, x4; (xii) x1x2, x1, x3, x4; (xiii) x1+1/3, x2+2/3, x3+2/3, x4; (xiv) x22/3, x1+x21/3, x3+2/3, x4; (xv) x1x2+1/3, x11/3, x3+2/3, x4; (xvi) x1+1/3, x21/3, x31/3, x4; (xvii) x2+1, x1x2, x31, x4; (xviii) x2+1, x1x2, x3, x4; (xix) x1+x2+2/3, x1+1/3, x32/3, x4; (xx) x1+2/3, x2+1/3, x32/3, x4; (xxi) x1+x2+2/3, x1+1/3, x3+1/3, x4; (xxii) x1+2/3, x2+1/3, x3+1/3, x4; (xxiii) x1x2+1/3, x11/3, x31/3, x4; (xxiv) x1x2+2/3, x12/3, x3+1/3, x4; (xxv) x2+2/3, x1x2+1/3, x3+1/3, x4; (xxvi) x1+x2+1/3, x1+2/3, x3+2/3, x4; (xxvii) x2+1/3, x1+x2+2/3, x3+2/3, x4; (xxviii) x1x2+2/3, x1+1/3, x3+1/3, x4; (xxix) x1+1, x2+1, x3+1, x4; (xxx) x11/3, x22/3, x3+1/3, x4; (xxxi) x1+x21/3, x1+1/3, x3+1/3, x4; (xxxii) x21/3, x1+x2+1/3, x3+1/3, x4; (xxxiii) x2+1, x1x2+1, x3, x4; (xxxiv) x1+x2, x1+1, x3, x4.
(t020) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.126 Mg m3
q = 0.92088c*Synchrotron radiation, λ = 0.39996 Å
a = 10.44286 (1) ÅT = 20 K
c = 6.343505 (6) Å?, ? × ? × ? mm
V = 599.10 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.14580 parameters
Rwp = 0.2100 restraints
Rexp = 0.1390 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47538 data points(Δ/σ)max = 0.053
Excluded region(s): from 0.4 to 2.000, from 8.35 to 8.500, from 13.7 to 13.840, from 16.05 to 16.500, from 41 to 47.985Background function: 35 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 599.10 Å3
Mr = 616.6Z = 18
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.92088c*T = 20 K
a = 10.44286 (1) Å?, ? × ? × ? mm
c = 6.343505 (6) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.14547538 data points
Rwp = 0.21080 parameters
Rexp = 0.1390 restraints
χ2 = NOT FOUND
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca0000.0034 (4)*
Mn10.5000.00147 (7)*
Mn20.50.50.50.00147 (7)*
Mn3000.50.00147 (7)*
O10.2234 (3)0.2746 (2)0.0817 (3)0.0015 (2)*
O20.3419 (2)0.5222 (2)0.3417 (3)0.0015 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(t030) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.126 Mg m3
q = 0.92118c*Synchrotron radiation, λ = 0.39996 Å
a = 10.44282 (1) ÅT = 30 K
c = 6.343687 (6) Å?, ? × ? × ? mm
V = 599.11 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.15356 parameters
Rwp = 0.2220 restraints
Rexp = 0.1440 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47538 data points(Δ/σ)max = 0.169
Excluded region(s): from 0.4 to 2.000, from 8.35 to 8.500, from 13.7 to 13.840, from 16.05 to 16.500, from 41 to 47.985Background function: 6 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 599.11 Å3
Mr = 616.6Z = 18
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.92118c*T = 30 K
a = 10.44282 (1) Å?, ? × ? × ? mm
c = 6.343687 (6) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.15347538 data points
Rwp = 0.22256 parameters
Rexp = 0.1440 restraints
χ2 = NOT FOUND(Δ/σ)max = 0.169
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca10000.0038 (4)*
Mn10.5000.00157 (7)*
Mn20.50.50.50.00157 (7)*
Mn3000.50.00157 (7)*
O10.2231 (3)0.2744 (3)0.0814 (3)0.0016 (3)*
O20.3417 (3)0.5220 (2)0.3410 (4)0.0016 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(t045) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.126 Mg m3
q = 0.92118c*Synchrotron radiation, λ = 0.39996 Å
a = 10.44283 (1) ÅT = 45 K
c = 6.343952 (7) Å?, ? × ? × ? mm
V = 599.14 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16857 parameters
Rwp = 0.2420 restraints
Rexp = 0.1510 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47539 data points(Δ/σ)max = 9.705
Excluded region(s): from 0.4 to 2.000, from 8.35 to 8.500, from 13.7 to 13.840, from 16.05 to 16.500, from 41 to 47.986Background function: 5 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 599.14 Å3
Mr = 616.6Z = 18
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.92118c*T = 45 K
a = 10.44283 (1) Å?, ? × ? × ? mm
c = 6.343952 (7) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16847539 data points
Rwp = 0.24257 parameters
Rexp = 0.1510 restraints
χ2 = NOT FOUND(Δ/σ)max = 9.705
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca0000.0042 (4)*
Mn10.5000.00118 (8)*
Mn20.50.50.50.00118 (8)*
Mn3000.50.00118 (8)*
O10.2233 (3)0.2747 (3)0.0817 (4)0.0017 (3)*
O20.3418 (3)0.5222 (2)0.3414 (4)0.0017 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(t050) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.126 Mg m3
q = 0.92126c*Synchrotron radiation, λ = 0.39996 Å
a = 10.44288 (1) ÅT = 50 K
c = 6.343851 (7) Å?, ? × ? × ? mm
V = 599.13 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16162 parameters
Rwp = 0.2400 restraints
Rexp = 0.1600 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47539 data points(Δ/σ)max = 0.105
Excluded region(s): from 0.4 to 2.000, from 8.35 to 8.500, from 13.7 to 13.840, from 16.05 to 16.500, from 41 to 47.986Background function: 6 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 599.13 Å3
Mr = 616.6Z = 18
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.92126c*T = 50 K
a = 10.44288 (1) Å?, ? × ? × ? mm
c = 6.343851 (7) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16147539 data points
Rwp = 0.24062 parameters
Rexp = 0.1600 restraints
χ2 = NOT FOUND(Δ/σ)max = 0.105
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca10000.0047 (4)*
Mn10.5000.00121 (14)*
Mn20.50.50.50.00165 (13)*
Mn3000.50.0017 (3)*
O10.2232 (3)0.2749 (3)0.0816 (4)0.0028 (4)*
O20.3422 (3)0.5222 (2)0.3415 (4)0.0016 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Bond lengths (Å) top
AverageMinimumMaximum
Ca1—O12.693 (6)2.559 (5)2.824 (6)
Ca1—O1i2.693 (8)2.559 (8)2.824 (8)
Ca1—O1ii2.693 (10)2.559 (10)2.824 (10)
Ca1—O1iii2.693 (6)2.559 (5)2.824 (6)
Ca1—O1iv2.693 (8)2.559 (8)2.824 (8)
Ca1—O1v2.693 (10)2.559 (10)2.824 (10)
Ca1—O2vi2.575 (9)2.552 (9)2.598 (9)
Ca1—O2vii2.575 (8)2.552 (9)2.598 (8)
Ca1—O2viii2.575 (10)2.552 (11)2.598 (11)
Ca1—O2ix2.575 (9)2.552 (9)2.598 (9)
Ca1—O2x2.575 (8)2.552 (9)2.598 (8)
Ca1—O2xi2.575 (10)2.552 (11)2.598 (11)
Mn1—O1xii1.916 (8)1.907 (8)1.926 (8)
Mn1—O1xiii2.709 (10)2.449 (10)2.969 (10)
Mn1—O1xiv1.916 (8)1.907 (8)1.926 (8)
Mn1—O1iv2.709 (10)2.449 (10)2.969 (10)
Mn1—O2xii1.917 (6)1.902 (6)1.932 (6)
Mn1—O2xiii2.809 (9)2.771 (9)2.846 (10)
Mn1—O2xiv1.917 (6)1.902 (6)1.932 (6)
Mn1—O2iv2.809 (9)2.771 (9)2.846 (10)
Mn2—O1xv2.047 (9)1.981 (10)2.110 (9)
Mn2—O1xvi1.888 (8)1.886 (9)1.891 (7)
Mn2—O1xvii2.047 (9)1.981 (10)2.110 (9)
Mn2—O1xviii1.888 (8)1.886 (9)1.891 (7)
Mn2—O22.037 (9)1.958 (9)2.119 (9)
Mn2—O2xix2.037 (9)1.958 (9)2.119 (9)
Mn3—O2xx1.910 (9)1.876 (8)1.946 (8)
Mn3—O2xv1.910 (7)1.876 (7)1.946 (7)
Mn3—O2xxi1.910 (11)1.876 (10)1.946 (10)
Mn3—O2ix1.910 (9)1.876 (8)1.946 (8)
Mn3—O2x1.910 (7)1.876 (7)1.946 (7)
Mn3—O2xi1.910 (11)1.876 (10)1.946 (10)
O1—O1xv2.729 (11)2.611 (12)2.847 (12)
O1—O1xxii2.730 (10)2.611 (10)2.847 (10)
O1—O1iv2.839 (14)2.790 (15)2.890 (14)
O1—O1v2.839 (13)2.790 (13)2.890 (13)
O1—O22.797 (10)2.736 (10)2.856 (10)
O1—O2vii2.804 (10)2.673 (10)2.935 (10)
O1—O2xxii2.848 (14)2.732 (14)2.965 (13)
O1—O2ix2.619 (10)2.581 (10)2.660 (10)
O1—O2xxiii2.753 (15)2.730 (14)2.772 (14)
O1—O2xi2.928 (11)2.879 (11)2.979 (11)
O2—O2xxiv2.686 (12)2.619 (12)2.753 (12)
O2—O2xxv2.686 (16)2.619 (15)2.753 (15)
O2—O2xxiii2.718 (11)2.682 (11)2.754 (11)
O2—O2xviii2.717 (10)2.682 (10)2.754 (10)
Symmetry codes: (i) x2, x1x2, x3, x4; (ii) x1+x2, x1, x3, x4; (iii) x1, x2, x3, x4; (iv) x2, x1+x2, x3, x4; (v) x1x2, x1, x3, x4; (vi) x11/3, x22/3, x32/3, x4; (vii) x2+2/3, x1x2+1/3, x32/3, x4; (viii) x1+x21/3, x1+1/3, x32/3, x4; (ix) x1+1/3, x2+2/3, x3+2/3, x4; (x) x22/3, x1+x21/3, x3+2/3, x4; (xi) x1x2+1/3, x11/3, x3+2/3, x4; (xii) x1+1/3, x21/3, x31/3, x4; (xiii) x2+1, x1x2, x3, x4; (xiv) x1+2/3, x2+1/3, x3+1/3, x4; (xv) x2+2/3, x1x2+1/3, x3+1/3, x4; (xvi) x1+x2+1/3, x1+2/3, x3+2/3, x4; (xvii) x2+1/3, x1+x2+2/3, x3+2/3, x4; (xviii) x1x2+2/3, x1+1/3, x3+1/3, x4; (xix) x1+1, x2+1, x3+1, x4; (xx) x11/3, x22/3, x3+1/3, x4; (xxi) x1+x21/3, x1+1/3, x3+1/3, x4; (xxii) x1+x2+1/3, x1+2/3, x31/3, x4; (xxiii) x21/3, x1+x2+1/3, x3+1/3, x4; (xxiv) x2+1, x1x2+1, x3, x4; (xxv) x1+x2, x1+1, x3, x4.
(t070) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.126 Mg m3
q = 0.92131c*Synchrotron radiation, λ = 0.39996 Å
a = 10.44363 (1) ÅT = 70 K
c = 6.343540 (7) Å?, ? × ? × ? mm
V = 599.19 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16661 parameters
Rwp = 0.2310 restraints
Rexp = 0.1320 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47540 data points(Δ/σ)max = 0.144
Excluded region(s): from 0.4 to 2.000, from 8.35 to 5.500, from 13.7 to 13.840, from 16.05 to 16.500, from 41 to 47.987Background function: 5 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 599.19 Å3
Mr = 616.6Z = 18
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.92131c*T = 70 K
a = 10.44363 (1) Å?, ? × ? × ? mm
c = 6.343540 (7) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16647540 data points
Rwp = 0.23161 parameters
Rexp = 0.1320 restraints
χ2 = NOT FOUND(Δ/σ)max = 0.144
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca0000.0053 (4)*
Mn10.5000.00099 (14)*
Mn20.50.50.50.00118 (13)*
Mn3000.50.0012 (3)*
O10.2235 (3)0.2744 (3)0.0821 (4)0.0021 (4)*
O20.3416 (3)0.5221 (2)0.3414 (4)0.0010 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(t090) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.126 Mg m3
q = 0.92145c*Synchrotron radiation, λ = 0.39996 Å
a = 10.44465 (1) ÅT = 90 K
c = 6.342964 (7) Å?, ? × ? × ? mm
V = 599.25 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16158 parameters
Rwp = 0.2290 restraints
Rexp = 0.1400 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47541 data points(Δ/σ)max = 1.434
Excluded region(s): from 0.4 to 2.000, from 8.35 to 8.500, from 13.7 to 13.840, from 16.05 to 16.500, from 41 to 47.988Background function: 5 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 599.25 Å3
Mr = 616.6Z = 18
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.92145c*T = 90 K
a = 10.44465 (1) Å?, ? × ? × ? mm
c = 6.342964 (7) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16147541 data points
Rwp = 0.22958 parameters
Rexp = 0.1400 restraints
χ2 = NOT FOUND(Δ/σ)max = 1.434
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca0000.0053 (4)*
Mn10.5000.00162 (14)*
Mn20.50.50.50.00153 (13)*
Mn3000.50.0014 (3)*
O10.2235 (3)0.2742 (3)0.0820 (4)0.0027 (4)*
O20.3415 (3)0.5220 (2)0.3414 (4)0.0009 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(t100) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.126 Mg m3
q = 0.92148c*Synchrotron radiation, λ = 0.39996 Å
a = 10.44524 (1) ÅT = 100 K
c = 6.342824 (9) Å?, ? × ? × ? mm
V = 599.31 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.002°, 2θmax = 40.998°, 2θstep = 0.002°
Refinement top
Rp = 0.15462 parameters
Rwp = 0.1890 restraints
Rexp = 0.0780 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
23770 data points(Δ/σ)max = 29.242
Excluded region(s): from 0.4 to 2.000, from 8.35 to 8.500, from 13.7 to 13.840, from 16.05 to 16.500, from 41 to 47.986Background function: 6 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 599.31 Å3
Mr = 616.6Z = 18
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.92148c*T = 100 K
a = 10.44524 (1) Å?, ? × ? × ? mm
c = 6.342824 (9) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.002°, 2θmax = 40.998°, 2θstep = 0.002°
Refinement top
Rp = 0.15423770 data points
Rwp = 0.18962 parameters
Rexp = 0.0780 restraints
χ2 = NOT FOUND(Δ/σ)max = 29.242
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca10000.0072 (5)*
Mn10.5000.00480 (18)*
Mn20.50.50.50.00424 (17)*
Mn3000.50.0044 (4)*
O10.2240 (4)0.2739 (4)0.0808 (5)0.0053 (6)*
O20.3416 (4)0.5228 (3)0.3422 (5)0.0048 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Bond lengths (Å) top
AverageMinimumMaximum
Ca1—O12.689 (7)2.600 (7)2.777 (7)
Ca1—O1i2.689 (10)2.600 (10)2.777 (10)
Ca1—O1ii2.689 (12)2.600 (12)2.777 (12)
Ca1—O1iii2.689 (7)2.600 (7)2.777 (7)
Ca1—O1iv2.689 (10)2.600 (10)2.777 (10)
Ca1—O1v2.689 (12)2.600 (12)2.777 (12)
Ca1—O2vi2.573 (10)2.554 (11)2.592 (11)
Ca1—O2vii2.573 (9)2.554 (11)2.592 (11)
Ca1—O2viii2.573 (11)2.554 (13)2.592 (13)
Ca1—O2ix2.573 (10)2.554 (11)2.592 (11)
Ca1—O2x2.573 (9)2.554 (11)2.592 (11)
Ca1—O2xi2.573 (11)2.554 (13)2.592 (13)
Mn1—O1xii1.922 (9)1.909 (10)1.936 (10)
Mn1—O1xiii2.709 (12)2.509 (12)2.909 (12)
Mn1—O1xiv1.922 (9)1.909 (10)1.936 (10)
Mn1—O1iv2.709 (12)2.509 (12)2.909 (12)
Mn1—O2xii1.912 (7)1.894 (7)1.929 (7)
Mn1—O2xiii2.812 (11)2.781 (12)2.844 (12)
Mn1—O2xiv1.912 (7)1.894 (7)1.929 (7)
Mn1—O2iv2.812 (11)2.781 (12)2.844 (12)
Mn2—O1xv2.034 (11)1.994 (11)2.074 (10)
Mn2—O1xvi1.893 (9)1.890 (9)1.898 (9)
Mn2—O1xvii2.034 (11)1.994 (11)2.074 (10)
Mn2—O1xviii1.893 (9)1.890 (9)1.898 (9)
Mn2—O22.045 (11)1.990 (10)2.100 (10)
Mn2—O2xix2.045 (11)1.990 (10)2.100 (10)
Mn3—O2xx1.908 (10)1.880 (10)1.935 (10)
Mn3—O2xv1.908 (9)1.880 (8)1.935 (8)
Mn3—O2xxi1.908 (13)1.880 (12)1.935 (12)
Mn3—O2ix1.908 (10)1.880 (10)1.935 (10)
Mn3—O2x1.908 (9)1.880 (8)1.935 (9)
Mn3—O2xi1.908 (13)1.880 (12)1.935 (12)
O1—O1xv2.723 (13)2.633 (13)2.812 (13)
O1—O1xxii2.723 (11)2.633 (11)2.812 (11)
O1—O1iv2.833 (17)2.794 (17)2.868 (17)
O1—O1v2.833 (15)2.794 (15)2.868 (16)
O1—O22.802 (11)2.757 (11)2.847 (11)
O1—O2vii2.802 (11)2.728 (11)2.876 (11)
O1—O2xxii2.842 (17)2.755 (16)2.932 (16)
O1—O2ix2.615 (11)2.579 (12)2.652 (11)
O1—O2xxiii2.772 (18)2.765 (17)2.777 (17)
O1—O2xi2.926 (13)2.864 (13)2.988 (13)
O2—O2xxiv2.681 (15)2.644 (13)2.718 (13)
O2—O2xxv2.681 (19)2.644 (17)2.718 (17)
O2—O2xxiii2.716 (13)2.694 (13)2.736 (13)
O2—O2xviii2.715 (11)2.694 (11)2.736 (11)
Symmetry codes: (i) x2, x1x2, x3, x4; (ii) x1+x2, x1, x3, x4; (iii) x1, x2, x3, x4; (iv) x2, x1+x2, x3, x4; (v) x1x2, x1, x3, x4; (vi) x11/3, x22/3, x32/3, x4; (vii) x2+2/3, x1x2+1/3, x32/3, x4; (viii) x1+x21/3, x1+1/3, x32/3, x4; (ix) x1+1/3, x2+2/3, x3+2/3, x4; (x) x22/3, x1+x21/3, x3+2/3, x4; (xi) x1x2+1/3, x11/3, x3+2/3, x4; (xii) x1+1/3, x21/3, x31/3, x4; (xiii) x2+1, x1x2, x3, x4; (xiv) x1+2/3, x2+1/3, x3+1/3, x4; (xv) x2+2/3, x1x2+1/3, x3+1/3, x4; (xvi) x1+x2+1/3, x1+2/3, x3+2/3, x4; (xvii) x2+1/3, x1+x2+2/3, x3+2/3, x4; (xviii) x1x2+2/3, x1+1/3, x3+1/3, x4; (xix) x1+1, x2+1, x3+1, x4; (xx) x11/3, x22/3, x3+1/3, x4; (xxi) x1+x21/3, x1+1/3, x3+1/3, x4; (xxii) x1+x2+1/3, x1+2/3, x31/3, x4; (xxiii) x21/3, x1+x2+1/3, x3+1/3, x4; (xxiv) x2+1, x1x2+1, x3, x4; (xxv) x1+x2, x1+1, x3, x4.
(t150) top
Crystal data top
Ca1Mn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.123 Mg m3
q = 0.92066c*Synchrotron radiation, λ = 0.39996 Å
a = 10.44795 (1) ÅT = 150 K
c = 6.342217 (8) Å?, ? × ? × ? mm
V = 599.56 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.17358 parameters
Rwp = 0.2470 restraints
Rexp = 0.1540 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47539 data points(Δ/σ)max = 30.178
Excluded region(s): from 0.4 to 2.000, from 8.35 to 8.500, from 13.7 to 13.840, from 16.05 to 16.500, from 41 to 47.986Background function: 5 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
Ca1Mn7O12V = 599.56 Å3
Mr = 616.6Z = 18
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.92066c*T = 150 K
a = 10.44795 (1) Å?, ? × ? × ? mm
c = 6.342217 (8) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.17347539 data points
Rwp = 0.24758 parameters
Rexp = 0.1540 restraints
χ2 = NOT FOUND(Δ/σ)max = 30.178
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca10000.0083 (5)*
Mn10.5000.00493 (17)*
Mn20.50.50.50.00441 (15)*
Mn3000.50.0042 (3)*
O10.2234 (3)0.2741 (3)0.0807 (4)0.0057 (5)*
O20.3420 (3)0.5227 (3)0.3417 (4)0.0040 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(t180) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.126 Mg m3
q = 0.91909c*Synchrotron radiation, λ = 0.39996 Å
a = 10.44986 (1) ÅT = 180 K
c = 6.341964 (7) Å?, ? × ? × ? mm
V = 599.76 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.17562 parameters
Rwp = 0.2490 restraints
Rexp = 0.1580 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47539 data points(Δ/σ)max = 0.269
Excluded region(s): from 0.4 to 2.000, from 8.35 to 8.500, from 13.7 to 13.840, from 16.05 to 16.500, from 41 to 47.986Background function: 6 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 599.76 Å3
Mr = 616.6Z = 18
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.91909c*T = 180 K
a = 10.44986 (1) Å?, ? × ? × ? mm
c = 6.341964 (7) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.17547539 data points
Rwp = 0.24962 parameters
Rexp = 0.1580 restraints
χ2 = NOT FOUND(Δ/σ)max = 0.269
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca10000.0075 (5)*
Mn10.5000.00392 (16)*
Mn20.50.50.50.00276 (14)*
Mn3000.50.0027 (3)*
O10.2230 (3)0.2744 (3)0.0813 (4)0.0051 (5)*
O20.3411 (3)0.5220 (3)0.3409 (4)0.0036 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(t210) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3(00γ)0†Dx = 5.126 Mg m3
q = 0.91729c*Synchrotron radiation, λ = 0.39996 Å
a = 10.45198 (1) ÅT = 210 K
c = 6.341717 (8) Å?, ? × ? × ? mm
V = 599.98 Å3
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.17859 parameters
Rwp = 0.2540 restraints
Rexp = 0.1630 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47539 data points(Δ/σ)max = 0.186
Excluded region(s): from 0.4 to 2.000, from 8.35 to 8.500, from 13.7 to 13.840, from 16.05 to 16.500, from 41 to 47.986Background function: 6 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 599.98 Å3
Mr = 616.6Z = 18
Trigonal, R3(00γ)0†Synchrotron radiation, λ = 0.39996 Å
q = 0.91729c*T = 210 K
a = 10.45198 (1) Å?, ? × ? × ? mm
c = 6.341717 (8) Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Data collection top
ESRF ID-31
diffractometer
2θmin = 2.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.17847539 data points
Rwp = 0.25459 parameters
Rexp = 0.1630 restraints
χ2 = NOT FOUND(Δ/σ)max = 0.186
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca0000.0089 (5)*
Mn10.5000.00439 (17)*
Mn20.50.50.50.00312 (15)*
Mn3000.50.0034 (3)*
O10.2229 (3)0.2743 (3)0.0813 (4)0.0054 (5)*
O20.3412 (3)0.5221 (3)0.3412 (4)0.0027 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Bond lengths (Å) top
AverageMinimumMaximum
Ca—O12.688 (8)2.594 (8)2.782 (8)
Ca—O1i2.688 (11)2.594 (11)2.782 (11)
Ca—O1ii2.688 (14)2.594 (13)2.782 (13)
Ca—O1iii2.688 (8)2.594 (8)2.782 (8)
Ca—O1iv2.688 (11)2.594 (11)2.782 (11)
Ca—O1v2.688 (14)2.594 (13)2.782 (13)
Ca—O2vi2.577 (13)2.549 (15)2.605 (15)
Ca—O2vii2.577 (12)2.549 (14)2.605 (15)
Ca—O2viii2.577 (14)2.549 (17)2.605 (17)
Ca—O2ix2.577 (13)2.549 (15)2.605 (15)
Ca—O2x2.577 (12)2.549 (14)2.605 (15)
Ca—O2xi2.577 (14)2.549 (17)2.605 (17)
Mn1—O1xii1.915 (12)1.904 (12)1.926 (12)
Mn1—O1xiii2.717 (14)2.534 (14)2.900 (14)
Mn1—O1xiv1.915 (12)1.904 (12)1.926 (12)
Mn1—O1iv2.717 (14)2.534 (14)2.900 (14)
Mn1—O2xii1.910 (8)1.879 (8)1.941 (8)
Mn1—O2xiii2.811 (13)2.763 (14)2.860 (14)
Mn1—O2xiv1.910 (8)1.879 (8)1.941 (8)
Mn1—O2iv2.811 (13)2.763 (14)2.860 (14)
Mn2—O1xv2.044 (13)2.013 (13)2.078 (12)
Mn2—O1xvi1.890 (12)1.868 (13)1.910 (13)
Mn2—O1xvii2.044 (13)2.013 (13)2.078 (12)
Mn2—O1xviii1.890 (12)1.868 (13)1.910 (13)
Mn2—O22.045 (13)1.985 (12)2.106 (12)
Mn2—O2xix2.045 (13)1.985 (12)2.106 (12)
Mn3—O2xx1.909 (12)1.865 (11)1.955 (11)
Mn3—O2xv1.909 (10)1.865 (9)1.955 (10)
Mn3—O2xxi1.909 (15)1.865 (14)1.955 (14)
Mn3—O2ix1.909 (12)1.865 (11)1.955 (11)
Mn3—O2x1.909 (10)1.865 (9)1.955 (10)
Mn3—O2xi1.909 (15)1.865 (14)1.955 (14)
O1—O1xv2.732 (16)2.681 (16)2.784 (16)
O1—O1xxii2.733 (14)2.681 (14)2.784 (14)
O1—O1iv2.83 (2)2.81 (2)2.85 (2)
O1—O1v2.834 (19)2.809 (19)2.855 (19)
O1—O22.796 (14)2.763 (14)2.829 (14)
O1—O2vii2.804 (15)2.713 (14)2.896 (14)
O1—O2xxii2.85 (2)2.755 (18)2.950 (18)
O1—O2ix2.609 (14)2.545 (14)2.673 (13)
O1—O2xxiii2.77 (2)2.756 (19)2.776 (19)
O1—O2xi2.930 (15)2.889 (15)2.971 (15)
O2—O2xxiv2.688 (17)2.617 (16)2.757 (16)
O2—O2xxv2.69 (2)2.62 (2)2.76 (2)
O2—O2xxiii2.715 (15)2.658 (15)2.771 (15)
O2—O2xviii2.714 (14)2.658 (13)2.771 (13)
Symmetry codes: (i) x2, x1x2, x3, x4; (ii) x1+x2, x1, x3, x4; (iii) x1, x2, x3, x4; (iv) x2, x1+x2, x3, x4; (v) x1x2, x1, x3, x4; (vi) x11/3, x22/3, x32/3, x4; (vii) x2+2/3, x1x2+1/3, x32/3, x4; (viii) x1+x21/3, x1+1/3, x32/3, x4; (ix) x1+1/3, x2+2/3, x3+2/3, x4; (x) x22/3, x1+x21/3, x3+2/3, x4; (xi) x1x2+1/3, x11/3, x3+2/3, x4; (xii) x1+1/3, x21/3, x31/3, x4; (xiii) x2+1, x1x2, x3, x4; (xiv) x1+2/3, x2+1/3, x3+1/3, x4; (xv) x2+2/3, x1x2+1/3, x3+1/3, x4; (xvi) x1+x2+1/3, x1+2/3, x3+2/3, x4; (xvii) x2+1/3, x1+x2+2/3, x3+2/3, x4; (xviii) x1x2+2/3, x1+1/3, x3+1/3, x4; (xix) x1+1, x2+1, x3+1, x4; (xx) x11/3, x22/3, x3+1/3, x4; (xxi) x1+x21/3, x1+1/3, x3+1/3, x4; (xxii) x1+x2+1/3, x1+2/3, x31/3, x4; (xxiii) x21/3, x1+x2+1/3, x3+1/3, x4; (xxiv) x2+1, x1x2+1, x3, x4; (xxv) x1+x2, x1+1, x3, x4.
(t250) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3Dx = 5.126 Mg m3
Hall symbol: -R 3Synchrotron radiation, λ = 0.39996 Å
a = 10.45516 (1) ÅT = 250 K
c = 6.341260 (7) Å?, ? × ? × ? mm
V = 600.30 Å3
Data collection top
ESRF ID-31
diffractometer
2θmin = 4.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16126 parameters
Rwp = 0.2370 restraints
Rexp = 0.1580 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47506 data points(Δ/σ)max = 2.103
Excluded region(s): from 0.4 to 4.000, from 41 to 47.953Background function: 6 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 600.30 Å3
Mr = 616.6Z = 18
Trigonal, R3Synchrotron radiation, λ = 0.39996 Å
a = 10.45516 (1) ÅT = 250 K
c = 6.341260 (7) Å?, ? × ? × ? mm
Data collection top
ESRF ID-31
diffractometer
2θmin = 4.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16147506 data points
Rwp = 0.23726 parameters
Rexp = 0.1580 restraints
χ2 = NOT FOUND(Δ/σ)max = 2.103
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca10000.0098 (5)*
Mn10.5000.00772 (15)*
Mn20.50.50.50.00530 (14)*
Mn3000.50.0053 (3)*
O10.2237 (3)0.2734 (3)0.0805 (4)0.0068 (4)*
O20.3419 (3)0.5225 (3)0.3419 (4)0.0050 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(t293) top
Crystal data top
CaMn7O12Z = 18
Mr = 616.6F(000) = 873
Trigonal, R3Dx = 5.126 Mg m3
Hall symbol: -R 3Synchrotron radiation, λ = 0.39996 Å
a = 10.45792 (1) ÅT = 293 K
c = 6.341941 (7) Å?, ? × ? × ? mm
V = 600.68 Å3
Data collection top
ESRF ID-31
diffractometer
2θmin = 4.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16126 parameters
Rwp = 0.2370 restraints
Rexp = 0.1580 constraints
χ2 = NOT FOUNDWeighting scheme based on measured s.u.'s
47506 data points(Δ/σ)max = 2.103
Excluded region(s): from 0.4 to 4.000, from 41 to 47.953Background function: 6 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
Crystal data top
CaMn7O12V = 600.68 Å3
Mr = 616.6Z = 18
Trigonal, R3Synchrotron radiation, λ = 0.39996 Å
a = 10.45792 (1) ÅT = 293 K
c = 6.341941 (7) Å?, ? × ? × ? mm
Data collection top
ESRF ID-31
diffractometer
2θmin = 4.001°, 2θmax = 40.999°, 2θstep = 0.001°
Refinement top
Rp = 0.16147506 data points
Rwp = 0.23726 parameters
Rexp = 0.1580 restraints
χ2 = NOT FOUND(Δ/σ)max = 2.103
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca0000.0093 (5)*
Mn10.5000.00629 (15)*
Mn20.50.50.50.00376 (15)*
Mn3000.50.0035 (3)*
O10.2231 (3)0.2739 (3)0.0810 (4)0.0063 (5)*
O20.3414 (3)0.5216 (3)0.3411 (4)0.0057 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????

Experimental details

(t010)(t020)(t030)(t045)
Crystal data
Chemical formulaCaMn7O12CaMn7O12CaMn7O12CaMn7O12
Mr616.6616.6616.6616.6
Crystal system, space groupTrigonal, R3(00γ)0†Trigonal, R3(00γ)0‡Trigonal, R3(00γ)0§Trigonal, R3(00γ)0††
Temperature (K)10203045
Wave vectorsq = 0.92032c*q = 0.92088c*q = 0.92118c*q = 0.92118c*
a, c (Å)10.44304 (1), 6.343439 (5)10.44286 (1), 6.343505 (6)10.44282 (1), 6.343687 (6)10.44283 (1), 6.343952 (7)
α, β, γ (°)90, 90, 12090, 90, 12090, 90, 12090, 90, 120
V3)599.11599.10599.11599.14
Z3181818
Radiation typeSynchrotron, λ = 0.39996 ÅSynchrotron, λ = 0.39996 ÅSynchrotron, λ = 0.39996 ÅSynchrotron, λ = 0.39996 Å
µ (mm1)
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
DiffractometerESRF ID-31
diffractometer
ESRF ID-31
diffractometer
ESRF ID-31
diffractometer
ESRF ID-31
diffractometer
Specimen mounting????
Data collection mode????
Scan method????
2θ values (°)2θmin = 2.002 2θmax = 40.998 2θstep = 0.0022θmin = 2.001 2θmax = 40.999 2θstep = 0.0012θmin = 2.001 2θmax = 40.999 2θstep = 0.0012θmin = 2.001 2θmax = 40.999 2θstep = 0.001
Refinement
R factors and goodness of fitRp = 0.098, Rwp = 0.117, Rexp = 0.052, χ2 = NOT FOUNDRp = 0.145, Rwp = 0.210, Rexp = 0.139, χ2 = NOT FOUNDRp = 0.153, Rwp = 0.222, Rexp = 0.144, χ2 = NOT FOUNDRp = 0.168, Rwp = 0.242, Rexp = 0.151, χ2 = NOT FOUND
No. of data points23770475384753847539
No. of parameters75805657
(Δ/σ)max0.1920.0530.1699.705


(t050)(t070)(t090)(t100)
Crystal data
Chemical formulaCaMn7O12CaMn7O12CaMn7O12CaMn7O12
Mr616.6616.6616.6616.6
Crystal system, space groupTrigonal, R3(00γ)0‡‡Trigonal, R3(00γ)0§§Trigonal, R3(00γ)0†††Trigonal, R3(00γ)0‡‡‡
Temperature (K)507090100
Wave vectorsq = 0.92126c*q = 0.92131c*q = 0.92145c*q = 0.92148c*
a, c (Å)10.44288 (1), 6.343851 (7)10.44363 (1), 6.343540 (7)10.44465 (1), 6.342964 (7)10.44524 (1), 6.342824 (9)
α, β, γ (°)90, 90, 12090, 90, 12090, 90, 12090, 90, 120
V3)599.13599.19599.25599.31
Z18181818
Radiation typeSynchrotron, λ = 0.39996 ÅSynchrotron, λ = 0.39996 ÅSynchrotron, λ = 0.39996 ÅSynchrotron, λ = 0.39996 Å
µ (mm1)
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
DiffractometerESRF ID-31
diffractometer
ESRF ID-31
diffractometer
ESRF ID-31
diffractometer
ESRF ID-31
diffractometer
Specimen mounting????
Data collection mode????
Scan method????
2θ values (°)2θmin = 2.001 2θmax = 40.999 2θstep = 0.0012θmin = 2.001 2θmax = 40.999 2θstep = 0.0012θmin = 2.001 2θmax = 40.999 2θstep = 0.0012θmin = 2.002 2θmax = 40.998 2θstep = 0.002
Refinement
R factors and goodness of fitRp = 0.161, Rwp = 0.240, Rexp = 0.160, χ2 = NOT FOUNDRp = 0.166, Rwp = 0.231, Rexp = 0.132, χ2 = NOT FOUNDRp = 0.161, Rwp = 0.229, Rexp = 0.140, χ2 = NOT FOUNDRp = 0.154, Rwp = 0.189, Rexp = 0.078, χ2 = NOT FOUND
No. of data points47539475404754123770
No. of parameters62615862
(Δ/σ)max0.1050.1441.43429.242


(t150)(t180)(t210)(t250)
Crystal data
Chemical formulaCa1Mn7O12CaMn7O12CaMn7O12CaMn7O12
Mr616.6616.6616.6616.6
Crystal system, space groupTrigonal, R3(00γ)0§§§Trigonal, R3(00γ)0††††Trigonal, R3(00γ)0‡‡‡‡Trigonal, R3
Temperature (K)150180210250
Wave vectorsq = 0.92066c*q = 0.91909c*q = 0.91729c*-R 3
a, c (Å)10.44795 (1), 6.342217 (8)10.44986 (1), 6.341964 (7)10.45198 (1), 6.341717 (8)90 90 120
α, β, γ (°)90, 90, 12090, 90, 12090, 90, 120600.30
V3)599.56599.76599.9818
Z181818873
Radiation typeSynchrotron, λ = 0.39996 ÅSynchrotron, λ = 0.39996 ÅSynchrotron, λ = 0.39996 Å
µ (mm1)?
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
DiffractometerESRF ID-31
diffractometer
ESRF ID-31
diffractometer
ESRF ID-31
diffractometer
ESRF ID-31
diffractometer
Specimen mounting????
Data collection mode????
Scan method????
2θ values (°)2θmin = 2.001 2θmax = 40.999 2θstep = 0.0012θmin = 2.001 2θmax = 40.999 2θstep = 0.0012θmin = 2.001 2θmax = 40.999 2θstep = 0.0012θmin = 4.001 2θmax = 40.999 2θstep = 0.001
Refinement
R factors and goodness of fitRp = 0.173, Rwp = 0.247, Rexp = 0.154, χ2 = NOT FOUNDRp = 0.175, Rwp = 0.249, Rexp = 0.158, χ2 = NOT FOUNDRp = 0.178, Rwp = 0.254, Rexp = 0.163, χ2 = NOT FOUNDRp = 0.161, Rwp = 0.237, Rexp = 0.158, χ2 = NOT FOUND
No. of data points47539475394753947506
No. of parameters58625926
(Δ/σ)max30.1780.2690.1862.103


(t293)
Crystal data
Chemical formulaCaMn7O12
Mr616.6
Crystal system, space groupTrigonal, R3
Temperature (K)293
Wave vectors-R 3
a, c (Å)90 90 120
α, β, γ (°)600.68
V3)18
Z873
Radiation type
µ (mm1)?
Specimen shape, size (mm)
Data collection
DiffractometerESRF ID-31
diffractometer
Specimen mounting?
Data collection mode?
Scan method?
2θ values (°)2θmin = 4.001 2θmax = 40.999 2θstep = 0.001
Refinement
R factors and goodness of fitRp = 0.161, Rwp = 0.237, Rexp = 0.158, χ2 = NOT FOUND
No. of data points47506
No. of parameters26
(Δ/σ)max2.103

† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

§ Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

†† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

‡‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

§§ Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

††† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

‡‡‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

§§§ Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

†††† Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

‡‡‡‡ Symmetry operations: (1) x1, x2, x3, x4; (2) −x2, x1x2, x3, x4; (3) −x1+x2, −x1, x3, x4; (4) −x1, −x2, −x3, −x4; (5) x2, −x1+x2, −x3, −x4; (6) x1x2, x1, −x3, −x4; (7) x1+2/3, x2+1/3, x3+1/3, x4; (8) −x2+2/3, x1x2+1/3, x3+1/3, x4; (9) −x1+x2+2/3, −x1+1/3, x3+1/3, x4; (10) −x1+2/3, −x2+1/3, −x3+1/3, −x4; (11) x2+2/3, −x1+x2+1/3, −x3+1/3, −x4; (12) x1x2+2/3, x1+1/3, −x3+1/3, −x4; (13) x1+1/3, x2+2/3, x3+2/3, x4; (14) −x2+1/3, x1x2+2/3, x3+2/3, x4; (15) −x1+x2+1/3, −x1+2/3, x3+2/3, x4; (16) −x1+1/3, −x2+2/3, −x3+2/3, −x4; (17) x2+1/3, −x1+x2+2/3, −x3+2/3, −x4; (18) x1x2+1/3, x1+2/3, −x3+2/3, −x4.

Computer programs: Jana2006 (Petricek, Dusek & Palatinus, 2006).

Selected bond lengths (Å) for (t010) top
AverageMinimumMaximum
Ca—Mn2i3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn2ii3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn2iii3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn2iv3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn2v3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn2vi3.1949 (16)3.1753 (8)3.2145 (8)
Ca—Mn3vii3.172 (3)3.153 (4)3.190 (4)
Ca—Mn33.172 (3)3.153 (4)3.190 (4)
Ca—O12.689 (4)2.601 (4)2.776 (4)
Ca—O1viii2.689 (6)2.601 (6)2.776 (6)
Ca—O1ix2.689 (8)2.601 (7)2.776 (8)
Ca—O1x2.689 (4)2.601 (4)2.776 (4)
Ca—O1xi2.689 (6)2.601 (6)2.776 (6)
Ca—O1xii2.689 (8)2.601 (7)2.776 (8)
Ca—O2i2.586 (7)2.580 (7)2.592 (6)
Ca—O2iii2.586 (6)2.580 (6)2.592 (6)
Ca—O2v2.586 (7)2.580 (8)2.592 (7)
Ca—O2xiii2.586 (7)2.580 (7)2.592 (6)
Ca—O2xiv2.586 (6)2.580 (6)2.592 (6)
Ca—O2xv2.586 (7)2.580 (8)2.592 (7)
Mn1—Mn2i3.1961 (12)3.1058 (12)3.2861 (13)
Mn1—Mn2xvi3.1961 (12)3.1058 (12)3.2861 (13)
Mn1—Mn2xvii3.1722 (14)3.134 (3)3.211 (3)
Mn1—Mn2xviii3.1722 (14)3.134 (3)3.211 (3)
Mn1—Mn2xix3.195 (2)3.107 (2)3.285 (2)
Mn1—Mn2vi3.195 (2)3.107 (2)3.285 (2)
Mn1—Mn3xx3.1962 (14)3.1523 (19)3.242 (2)
Mn1—Mn3xvi3.1962 (14)3.1523 (19)3.242 (2)
Mn1—O1xvi1.910 (6)1.892 (6)1.928 (6)
Mn1—O1xviii2.715 (8)2.510 (8)2.921 (8)
Mn1—O1xxi3.290 (6)3.204 (6)3.380 (6)
Mn1—O1xxii1.910 (6)1.892 (6)1.928 (6)
Mn1—O1xi2.715 (8)2.510 (8)2.921 (8)
Mn1—O1xxiii3.290 (6)3.204 (6)3.380 (6)
Mn1—O2xvi1.903 (4)1.892 (4)1.915 (4)
Mn1—O2xviii2.805 (7)2.750 (7)2.859 (8)
Mn1—O2vi3.329 (8)3.282 (7)3.380 (7)
Mn1—O2xxii1.903 (4)1.892 (4)1.915 (4)
Mn1—O2xi2.805 (7)2.750 (7)2.859 (8)
Mn1—O2xxiv3.329 (8)3.282 (7)3.380 (7)
Mn2—O1xxv2.045 (7)1.980 (7)2.107 (7)
Mn2—O1xxvi1.891 (6)1.881 (7)1.901 (7)
Mn2—O1xxvii2.044 (7)1.980 (7)2.107 (7)
Mn2—O1xxviii1.891 (6)1.881 (7)1.901 (7)
Mn2—O22.043 (7)1.956 (7)2.133 (7)
Mn2—O2xxix2.043 (7)1.956 (7)2.133 (7)
Mn3—O2xxx1.913 (7)1.868 (6)1.958 (6)
Mn3—O2xxv1.913 (6)1.868 (5)1.958 (5)
Mn3—O2xxxi1.913 (8)1.868 (8)1.958 (8)
Mn3—O2xiii1.912 (7)1.868 (6)1.958 (6)
Mn3—O2xiv1.912 (6)1.868 (5)1.958 (5)
Mn3—O2xv1.912 (8)1.868 (8)1.958 (8)
O1—O1xxv2.733 (9)2.657 (9)2.809 (9)
O1—O1vi2.733 (7)2.657 (8)2.809 (7)
O1—O1xi2.836 (10)2.786 (10)2.889 (10)
O1—O1xii2.836 (10)2.786 (10)2.889 (10)
O1—O22.782 (7)2.715 (7)2.847 (7)
O1—O2iii2.811 (8)2.693 (8)2.929 (8)
O1—O2vi2.846 (11)2.771 (11)2.921 (10)
O1—O2xiii2.606 (7)2.592 (7)2.619 (8)
O1—O2xxxii2.759 (11)2.733 (12)2.785 (12)
O1—O2xv2.936 (8)2.889 (8)2.982 (8)
O2—O2xxxiii2.700 (9)2.644 (8)2.758 (8)
O2—O2xxxiv2.700 (12)2.644 (10)2.758 (10)
O2—O2xxxii2.711 (9)2.663 (8)2.758 (9)
O2—O2xxviii2.711 (7)2.663 (7)2.758 (7)
Symmetry codes: (i) x11/3, x22/3, x32/3, x4; (ii) x12/3, x21/3, x31/3, x4; (iii) x2+2/3, x1x2+1/3, x32/3, x4; (iv) x2+1/3, x1x21/3, x31/3, x4; (v) x1+x21/3, x1+1/3, x32/3, x4; (vi) x1+x2+1/3, x1+2/3, x31/3, x4; (vii) x1, x2, x31, x4; (viii) x2, x1x2, x3, x4; (ix) x1+x2, x1, x3, x4; (x) x1, x2, x3, x4; (xi) x2, x1+x2, x3, x4; (xii) x1x2, x1, x3, x4; (xiii) x1+1/3, x2+2/3, x3+2/3, x4; (xiv) x22/3, x1+x21/3, x3+2/3, x4; (xv) x1x2+1/3, x11/3, x3+2/3, x4; (xvi) x1+1/3, x21/3, x31/3, x4; (xvii) x2+1, x1x2, x31, x4; (xviii) x2+1, x1x2, x3, x4; (xix) x1+x2+2/3, x1+1/3, x32/3, x4; (xx) x1+2/3, x2+1/3, x32/3, x4; (xxi) x1+x2+2/3, x1+1/3, x3+1/3, x4; (xxii) x1+2/3, x2+1/3, x3+1/3, x4; (xxiii) x1x2+1/3, x11/3, x31/3, x4; (xxiv) x1x2+2/3, x12/3, x3+1/3, x4; (xxv) x2+2/3, x1x2+1/3, x3+1/3, x4; (xxvi) x1+x2+1/3, x1+2/3, x3+2/3, x4; (xxvii) x2+1/3, x1+x2+2/3, x3+2/3, x4; (xxviii) x1x2+2/3, x1+1/3, x3+1/3, x4; (xxix) x1+1, x2+1, x3+1, x4; (xxx) x11/3, x22/3, x3+1/3, x4; (xxxi) x1+x21/3, x1+1/3, x3+1/3, x4; (xxxii) x21/3, x1+x2+1/3, x3+1/3, x4; (xxxiii) x2+1, x1x2+1, x3, x4; (xxxiv) x1+x2, x1+1, x3, x4.
Selected bond lengths (Å) for (t050) top
AverageMinimumMaximum
Ca1—O12.693 (6)2.559 (5)2.824 (6)
Ca1—O1i2.693 (8)2.559 (8)2.824 (8)
Ca1—O1ii2.693 (10)2.559 (10)2.824 (10)
Ca1—O1iii2.693 (6)2.559 (5)2.824 (6)
Ca1—O1iv2.693 (8)2.559 (8)2.824 (8)
Ca1—O1v2.693 (10)2.559 (10)2.824 (10)
Ca1—O2vi2.575 (9)2.552 (9)2.598 (9)
Ca1—O2vii2.575 (8)2.552 (9)2.598 (8)
Ca1—O2viii2.575 (10)2.552 (11)2.598 (11)
Ca1—O2ix2.575 (9)2.552 (9)2.598 (9)
Ca1—O2x2.575 (8)2.552 (9)2.598 (8)
Ca1—O2xi2.575 (10)2.552 (11)2.598 (11)
Mn1—O1xii1.916 (8)1.907 (8)1.926 (8)
Mn1—O1xiii2.709 (10)2.449 (10)2.969 (10)
Mn1—O1xiv1.916 (8)1.907 (8)1.926 (8)
Mn1—O1iv2.709 (10)2.449 (10)2.969 (10)
Mn1—O2xii1.917 (6)1.902 (6)1.932 (6)
Mn1—O2xiii2.809 (9)2.771 (9)2.846 (10)
Mn1—O2xiv1.917 (6)1.902 (6)1.932 (6)
Mn1—O2iv2.809 (9)2.771 (9)2.846 (10)
Mn2—O1xv2.047 (9)1.981 (10)2.110 (9)
Mn2—O1xvi1.888 (8)1.886 (9)1.891 (7)
Mn2—O1xvii2.047 (9)1.981 (10)2.110 (9)
Mn2—O1xviii1.888 (8)1.886 (9)1.891 (7)
Mn2—O22.037 (9)1.958 (9)2.119 (9)
Mn2—O2xix2.037 (9)1.958 (9)2.119 (9)
Mn3—O2xx1.910 (9)1.876 (8)1.946 (8)
Mn3—O2xv1.910 (7)1.876 (7)1.946 (7)
Mn3—O2xxi1.910 (11)1.876 (10)1.946 (10)
Mn3—O2ix1.910 (9)1.876 (8)1.946 (8)
Mn3—O2x1.910 (7)1.876 (7)1.946 (7)
Mn3—O2xi1.910 (11)1.876 (10)1.946 (10)
O1—O1xv2.729 (11)2.611 (12)2.847 (12)
O1—O1xxii2.730 (10)2.611 (10)2.847 (10)
O1—O1iv2.839 (14)2.790 (15)2.890 (14)
O1—O1v2.839 (13)2.790 (13)2.890 (13)
O1—O22.797 (10)2.736 (10)2.856 (10)
O1—O2vii2.804 (10)2.673 (10)2.935 (10)
O1—O2xxii2.848 (14)2.732 (14)2.965 (13)
O1—O2ix2.619 (10)2.581 (10)2.660 (10)
O1—O2xxiii2.753 (15)2.730 (14)2.772 (14)
O1—O2xi2.928 (11)2.879 (11)2.979 (11)
O2—O2xxiv2.686 (12)2.619 (12)2.753 (12)
O2—O2xxv2.686 (16)2.619 (15)2.753 (15)
O2—O2xxiii2.718 (11)2.682 (11)2.754 (11)
O2—O2xviii2.717 (10)2.682 (10)2.754 (10)
Symmetry codes: (i) x2, x1x2, x3, x4; (ii) x1+x2, x1, x3, x4; (iii) x1, x2, x3, x4; (iv) x2, x1+x2, x3, x4; (v) x1x2, x1, x3, x4; (vi) x11/3, x22/3, x32/3, x4; (vii) x2+2/3, x1x2+1/3, x32/3, x4; (viii) x1+x21/3, x1+1/3, x32/3, x4; (ix) x1+1/3, x2+2/3, x3+2/3, x4; (x) x22/3, x1+x21/3, x3+2/3, x4; (xi) x1x2+1/3, x11/3, x3+2/3, x4; (xii) x1+1/3, x21/3, x31/3, x4; (xiii) x2+1, x1x2, x3, x4; (xiv) x1+2/3, x2+1/3, x3+1/3, x4; (xv) x2+2/3, x1x2+1/3, x3+1/3, x4; (xvi) x1+x2+1/3, x1+2/3, x3+2/3, x4; (xvii) x2+1/3, x1+x2+2/3, x3+2/3, x4; (xviii) x1x2+2/3, x1+1/3, x3+1/3, x4; (xix) x1+1, x2+1, x3+1, x4; (xx) x11/3, x22/3, x3+1/3, x4; (xxi) x1+x21/3, x1+1/3, x3+1/3, x4; (xxii) x1+x2+1/3, x1+2/3, x31/3, x4; (xxiii) x21/3, x1+x2+1/3, x3+1/3, x4; (xxiv) x2+1, x1x2+1, x3, x4; (xxv) x1+x2, x1+1, x3, x4.
Selected bond lengths (Å) for (t100) top
AverageMinimumMaximum
Ca1—O12.689 (7)2.600 (7)2.777 (7)
Ca1—O1i2.689 (10)2.600 (10)2.777 (10)
Ca1—O1ii2.689 (12)2.600 (12)2.777 (12)
Ca1—O1iii2.689 (7)2.600 (7)2.777 (7)
Ca1—O1iv2.689 (10)2.600 (10)2.777 (10)
Ca1—O1v2.689 (12)2.600 (12)2.777 (12)
Ca1—O2vi2.573 (10)2.554 (11)2.592 (11)
Ca1—O2vii2.573 (9)2.554 (11)2.592 (11)
Ca1—O2viii2.573 (11)2.554 (13)2.592 (13)
Ca1—O2ix2.573 (10)2.554 (11)2.592 (11)
Ca1—O2x2.573 (9)2.554 (11)2.592 (11)
Ca1—O2xi2.573 (11)2.554 (13)2.592 (13)
Mn1—O1xii1.922 (9)1.909 (10)1.936 (10)
Mn1—O1xiii2.709 (12)2.509 (12)2.909 (12)
Mn1—O1xiv1.922 (9)1.909 (10)1.936 (10)
Mn1—O1iv2.709 (12)2.509 (12)2.909 (12)
Mn1—O2xii1.912 (7)1.894 (7)1.929 (7)
Mn1—O2xiii2.812 (11)2.781 (12)2.844 (12)
Mn1—O2xiv1.912 (7)1.894 (7)1.929 (7)
Mn1—O2iv2.812 (11)2.781 (12)2.844 (12)
Mn2—O1xv2.034 (11)1.994 (11)2.074 (10)
Mn2—O1xvi1.893 (9)1.890 (9)1.898 (9)
Mn2—O1xvii2.034 (11)1.994 (11)2.074 (10)
Mn2—O1xviii1.893 (9)1.890 (9)1.898 (9)
Mn2—O22.045 (11)1.990 (10)2.100 (10)
Mn2—O2xix2.045 (11)1.990 (10)2.100 (10)
Mn3—O2xx1.908 (10)1.880 (10)1.935 (10)
Mn3—O2xv1.908 (9)1.880 (8)1.935 (8)
Mn3—O2xxi1.908 (13)1.880 (12)1.935 (12)
Mn3—O2ix1.908 (10)1.880 (10)1.935 (10)
Mn3—O2x1.908 (9)1.880 (8)1.935 (9)
Mn3—O2xi1.908 (13)1.880 (12)1.935 (12)
O1—O1xv2.723 (13)2.633 (13)2.812 (13)
O1—O1xxii2.723 (11)2.633 (11)2.812 (11)
O1—O1iv2.833 (17)2.794 (17)2.868 (17)
O1—O1v2.833 (15)2.794 (15)2.868 (16)
O1—O22.802 (11)2.757 (11)2.847 (11)
O1—O2vii2.802 (11)2.728 (11)2.876 (11)
O1—O2xxii2.842 (17)2.755 (16)2.932 (16)
O1—O2ix2.615 (11)2.579 (12)2.652 (11)
O1—O2xxiii2.772 (18)2.765 (17)2.777 (17)
O1—O2xi2.926 (13)2.864 (13)2.988 (13)
O2—O2xxiv2.681 (15)2.644 (13)2.718 (13)
O2—O2xxv2.681 (19)2.644 (17)2.718 (17)
O2—O2xxiii2.716 (13)2.694 (13)2.736 (13)
O2—O2xviii2.715 (11)2.694 (11)2.736 (11)
Symmetry codes: (i) x2, x1x2, x3, x4; (ii) x1+x2, x1, x3, x4; (iii) x1, x2, x3, x4; (iv) x2, x1+x2, x3, x4; (v) x1x2, x1, x3, x4; (vi) x11/3, x22/3, x32/3, x4; (vii) x2+2/3, x1x2+1/3, x32/3, x4; (viii) x1+x21/3, x1+1/3, x32/3, x4; (ix) x1+1/3, x2+2/3, x3+2/3, x4; (x) x22/3, x1+x21/3, x3+2/3, x4; (xi) x1x2+1/3, x11/3, x3+2/3, x4; (xii) x1+1/3, x21/3, x31/3, x4; (xiii) x2+1, x1x2, x3, x4; (xiv) x1+2/3, x2+1/3, x3+1/3, x4; (xv) x2+2/3, x1x2+1/3, x3+1/3, x4; (xvi) x1+x2+1/3, x1+2/3, x3+2/3, x4; (xvii) x2+1/3, x1+x2+2/3, x3+2/3, x4; (xviii) x1x2+2/3, x1+1/3, x3+1/3, x4; (xix) x1+1, x2+1, x3+1, x4; (xx) x11/3, x22/3, x3+1/3, x4; (xxi) x1+x21/3, x1+1/3, x3+1/3, x4; (xxii) x1+x2+1/3, x1+2/3, x31/3, x4; (xxiii) x21/3, x1+x2+1/3, x3+1/3, x4; (xxiv) x2+1, x1x2+1, x3, x4; (xxv) x1+x2, x1+1, x3, x4.
Selected bond lengths (Å) for (t210) top
AverageMinimumMaximum
Ca—O12.688 (8)2.594 (8)2.782 (8)
Ca—O1i2.688 (11)2.594 (11)2.782 (11)
Ca—O1ii2.688 (14)2.594 (13)2.782 (13)
Ca—O1iii2.688 (8)2.594 (8)2.782 (8)
Ca—O1iv2.688 (11)2.594 (11)2.782 (11)
Ca—O1v2.688 (14)2.594 (13)2.782 (13)
Ca—O2vi2.577 (13)2.549 (15)2.605 (15)
Ca—O2vii2.577 (12)2.549 (14)2.605 (15)
Ca—O2viii2.577 (14)2.549 (17)2.605 (17)
Ca—O2ix2.577 (13)2.549 (15)2.605 (15)
Ca—O2x2.577 (12)2.549 (14)2.605 (15)
Ca—O2xi2.577 (14)2.549 (17)2.605 (17)
Mn1—O1xii1.915 (12)1.904 (12)1.926 (12)
Mn1—O1xiii2.717 (14)2.534 (14)2.900 (14)
Mn1—O1xiv1.915 (12)1.904 (12)1.926 (12)
Mn1—O1iv2.717 (14)2.534 (14)2.900 (14)
Mn1—O2xii1.910 (8)1.879 (8)1.941 (8)
Mn1—O2xiii2.811 (13)2.763 (14)2.860 (14)
Mn1—O2xiv1.910 (8)1.879 (8)1.941 (8)
Mn1—O2iv2.811 (13)2.763 (14)2.860 (14)
Mn2—O1xv2.044 (13)2.013 (13)2.078 (12)
Mn2—O1xvi1.890 (12)1.868 (13)1.910 (13)
Mn2—O1xvii2.044 (13)2.013 (13)2.078 (12)
Mn2—O1xviii1.890 (12)1.868 (13)1.910 (13)
Mn2—O22.045 (13)1.985 (12)2.106 (12)
Mn2—O2xix2.045 (13)1.985 (12)2.106 (12)
Mn3—O2xx1.909 (12)1.865 (11)1.955 (11)
Mn3—O2xv1.909 (10)1.865 (9)1.955 (10)
Mn3—O2xxi1.909 (15)1.865 (14)1.955 (14)
Mn3—O2ix1.909 (12)1.865 (11)1.955 (11)
Mn3—O2x1.909 (10)1.865 (9)1.955 (10)
Mn3—O2xi1.909 (15)1.865 (14)1.955 (14)
O1—O1xv2.732 (16)2.681 (16)2.784 (16)
O1—O1xxii2.733 (14)2.681 (14)2.784 (14)
O1—O1iv2.83 (2)2.81 (2)2.85 (2)
O1—O1v2.834 (19)2.809 (19)2.855 (19)
O1—O22.796 (14)2.763 (14)2.829 (14)
O1—O2vii2.804 (15)2.713 (14)2.896 (14)
O1—O2xxii2.85 (2)2.755 (18)2.950 (18)
O1—O2ix2.609 (14)2.545 (14)2.673 (13)
O1—O2xxiii2.77 (2)2.756 (19)2.776 (19)
O1—O2xi2.930 (15)2.889 (15)2.971 (15)
O2—O2xxiv2.688 (17)2.617 (16)2.757 (16)
O2—O2xxv2.69 (2)2.62 (2)2.76 (2)
O2—O2xxiii2.715 (15)2.658 (15)2.771 (15)
O2—O2xviii2.714 (14)2.658 (13)2.771 (13)
Symmetry codes: (i) x2, x1x2, x3, x4; (ii) x1+x2, x1, x3, x4; (iii) x1, x2, x3, x4; (iv) x2, x1+x2, x3, x4; (v) x1x2, x1, x3, x4; (vi) x11/3, x22/3, x32/3, x4; (vii) x2+2/3, x1x2+1/3, x32/3, x4; (viii) x1+x21/3, x1+1/3, x32/3, x4; (ix) x1+1/3, x2+2/3, x3+2/3, x4; (x) x22/3, x1+x21/3, x3+2/3, x4; (xi) x1x2+1/3, x11/3, x3+2/3, x4; (xii) x1+1/3, x21/3, x31/3, x4; (xiii) x2+1, x1x2, x3, x4; (xiv) x1+2/3, x2+1/3, x3+1/3, x4; (xv) x2+2/3, x1x2+1/3, x3+1/3, x4; (xvi) x1+x2+1/3, x1+2/3, x3+2/3, x4; (xvii) x2+1/3, x1+x2+2/3, x3+2/3, x4; (xviii) x1x2+2/3, x1+1/3, x3+1/3, x4; (xix) x1+1, x2+1, x3+1, x4; (xx) x11/3, x22/3, x3+1/3, x4; (xxi) x1+x21/3, x1+1/3, x3+1/3, x4; (xxii) x1+x2+1/3, x1+2/3, x31/3, x4; (xxiii) x21/3, x1+x2+1/3, x3+1/3, x4; (xxiv) x2+1, x1x2+1, x3, x4; (xxv) x1+x2, x1+1, x3, x4.
 

Subscribe to Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. B
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds