Modulation of atomic positions in CaCuxMn7−xO12 (x ≤ 0.1)

Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.

doi:10.1107/S0108768109025300

Modulation of atomic positions in CaCu_xMn_7−xO₁₂ (x ≤ 0.1)

W. Sławiński, R. Przeniosło, I. Sosnowska, M. Bieringer, I. Margiolaki and E. Suard

The modulation of atomic positions in CaCu_xMn_7−xO₁₂ (x = 0 and 0.1) was studied using synchrotron radiation powder diffraction below 250 and 220 K, respectively. The copper-rich member CaCu_xMn_7−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 CaCu_xMn_7−xO₁₂ (x = 0, 0.1 and 0.23) has been investigated. Long-range modulated magnetic ordering in CaCu_xMn_7−xO₁₂ (x = 0, 0.1 and 0.23) is observed below 90.4, 89.2 and 78.1 K. (0,0,q_p) and (0,0,q_m) are the propagation vectors describing the modulations of the atomic positions and the magnetic moments. For CaCu_xMn_7−xO₁₂ (x = 0 and 0.1) the magnetic modulation and atomic modulation lengths are related by a factor of 2 satisfying the relation (1 − q_p) = 2(1 − q_m).

Keywords: modulation; synchrotron powder diffraction; magnetic moments.

Read article Similar articles

Supporting information

	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
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t010sup2.rtv Contains datablock t010
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t020sup3.rtv Contains datablock t020
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t030sup4.rtv Contains datablock t030
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t045sup5.rtv Contains datablock t045
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t050sup6.rtv Contains datablock t050
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t070sup7.rtv Contains datablock t070
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t090sup8.rtv Contains datablock t090
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t100sup9.rtv Contains datablock t100
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t150sup10.rtv Contains datablock t150
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t180sup11.rtv Contains datablock t180
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t210sup12.rtv Contains datablock t210
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109025300/sn5079t250sup13.rtv Contains datablock t250
	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)

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

(t010) top

Crystal data top

CaMn₇O₁₂	Z = 3
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.126 Mg m⁻³
q = 0.92032c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.44304 (1) Å	T = 10 K
c = 6.343439 (5) Å	?, ? × ? × ? mm
V = 599.11 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.002°, 2θ_max = 40.998°, 2θ_step = 0.002°

Refinement top

R_p = 0.098	75 parameters
R_wp = 0.117	0 restraints
R_exp = 0.052	0 constraints
χ² = NOT FOUND	Weighting 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 47.986	Background function: 36 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 599.11 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.002°, 2θ_max = 40.998°, 2θ_step = 0.002°

Refinement top

R_p = 0.098	23770 data points
R_wp = 0.117	75 parameters
R_exp = 0.052	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 0.192

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca	0	0	0	0.0058 (3)*
Mn1	0.5	0	0	0.00377 (5)*
Mn2	0.5	0.5	0.5	0.00377 (5)*
Mn3	0	0	0.5	0.00377 (5)*
O1	0.2231 (2)	0.2742 (2)	0.0817 (3)	0.00525 (19)*
O2	0.3416 (2)	0.52176 (19)	0.3415 (3)	0.00525 (19)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

Bond lengths (Å) top

	Average	Minimum	Maximum
Ca—Mn2ⁱ	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn2ⁱⁱ	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn2ⁱⁱⁱ	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn2^iv	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn2^v	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn2^vi	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn3^vii	3.172 (3)	3.153 (4)	3.190 (4)
Ca—Mn3	3.172 (3)	3.153 (4)	3.190 (4)
Ca—O1	2.689 (4)	2.601 (4)	2.776 (4)
Ca—O1^viii	2.689 (6)	2.601 (6)	2.776 (6)
Ca—O1^ix	2.689 (8)	2.601 (7)	2.776 (8)
Ca—O1^x	2.689 (4)	2.601 (4)	2.776 (4)
Ca—O1^xi	2.689 (6)	2.601 (6)	2.776 (6)
Ca—O1^xii	2.689 (8)	2.601 (7)	2.776 (8)
Ca—O2ⁱ	2.586 (7)	2.580 (7)	2.592 (6)
Ca—O2ⁱⁱⁱ	2.586 (6)	2.580 (6)	2.592 (6)
Ca—O2^v	2.586 (7)	2.580 (8)	2.592 (7)
Ca—O2^xiii	2.586 (7)	2.580 (7)	2.592 (6)
Ca—O2^xiv	2.586 (6)	2.580 (6)	2.592 (6)
Ca—O2^xv	2.586 (7)	2.580 (8)	2.592 (7)
Mn1—Mn2ⁱ	3.1961 (12)	3.1058 (12)	3.2861 (13)
Mn1—Mn2^xvi	3.1961 (12)	3.1058 (12)	3.2861 (13)
Mn1—Mn2^xvii	3.1722 (14)	3.134 (3)	3.211 (3)
Mn1—Mn2^xviii	3.1722 (14)	3.134 (3)	3.211 (3)
Mn1—Mn2^xix	3.195 (2)	3.107 (2)	3.285 (2)
Mn1—Mn2^vi	3.195 (2)	3.107 (2)	3.285 (2)
Mn1—Mn3^xx	3.1962 (14)	3.1523 (19)	3.242 (2)
Mn1—Mn3^xvi	3.1962 (14)	3.1523 (19)	3.242 (2)
Mn1—O1^xvi	1.910 (6)	1.892 (6)	1.928 (6)
Mn1—O1^xviii	2.715 (8)	2.510 (8)	2.921 (8)
Mn1—O1^xxi	3.290 (6)	3.204 (6)	3.380 (6)
Mn1—O1^xxii	1.910 (6)	1.892 (6)	1.928 (6)
Mn1—O1^xi	2.715 (8)	2.510 (8)	2.921 (8)
Mn1—O1^xxiii	3.290 (6)	3.204 (6)	3.380 (6)
Mn1—O2^xvi	1.903 (4)	1.892 (4)	1.915 (4)
Mn1—O2^xviii	2.805 (7)	2.750 (7)	2.859 (8)
Mn1—O2^vi	3.329 (8)	3.282 (7)	3.380 (7)
Mn1—O2^xxii	1.903 (4)	1.892 (4)	1.915 (4)
Mn1—O2^xi	2.805 (7)	2.750 (7)	2.859 (8)
Mn1—O2^xxiv	3.329 (8)	3.282 (7)	3.380 (7)
Mn2—O1^xxv	2.045 (7)	1.980 (7)	2.107 (7)
Mn2—O1^xxvi	1.891 (6)	1.881 (7)	1.901 (7)
Mn2—O1^xxvii	2.044 (7)	1.980 (7)	2.107 (7)
Mn2—O1^xxviii	1.891 (6)	1.881 (7)	1.901 (7)
Mn2—O2	2.043 (7)	1.956 (7)	2.133 (7)
Mn2—O2^xxix	2.043 (7)	1.956 (7)	2.133 (7)
Mn3—O2^xxx	1.913 (7)	1.868 (6)	1.958 (6)
Mn3—O2^xxv	1.913 (6)	1.868 (5)	1.958 (5)
Mn3—O2^xxxi	1.913 (8)	1.868 (8)	1.958 (8)
Mn3—O2^xiii	1.912 (7)	1.868 (6)	1.958 (6)
Mn3—O2^xiv	1.912 (6)	1.868 (5)	1.958 (5)
Mn3—O2^xv	1.912 (8)	1.868 (8)	1.958 (8)
O1—O1^xxv	2.733 (9)	2.657 (9)	2.809 (9)
O1—O1^vi	2.733 (7)	2.657 (8)	2.809 (7)
O1—O1^xi	2.836 (10)	2.786 (10)	2.889 (10)
O1—O1^xii	2.836 (10)	2.786 (10)	2.889 (10)
O1—O2	2.782 (7)	2.715 (7)	2.847 (7)
O1—O2ⁱⁱⁱ	2.811 (8)	2.693 (8)	2.929 (8)
O1—O2^vi	2.846 (11)	2.771 (11)	2.921 (10)
O1—O2^xiii	2.606 (7)	2.592 (7)	2.619 (8)
O1—O2^xxxii	2.759 (11)	2.733 (12)	2.785 (12)
O1—O2^xv	2.936 (8)	2.889 (8)	2.982 (8)
O2—O2^xxxiii	2.700 (9)	2.644 (8)	2.758 (8)
O2—O2^xxxiv	2.700 (12)	2.644 (10)	2.758 (10)
O2—O2^xxxii	2.711 (9)	2.663 (8)	2.758 (9)
O2—O2^xxviii	2.711 (7)	2.663 (7)	2.758 (7)

Symmetry codes: (i) x₁−1/3, x₂−2/3, x₃−2/3, x₄; (ii) x₁−2/3, x₂−1/3, x₃−1/3, x₄; (iii) −x₂+2/3, x₁−x₂+1/3, x₃−2/3, x₄; (iv) −x₂+1/3, x₁−x₂−1/3, x₃−1/3, x₄; (v) −x₁+x₂−1/3, −x₁+1/3, x₃−2/3, x₄; (vi) −x₁+x₂+1/3, −x₁+2/3, x₃−1/3, x₄; (vii) x₁, x₂, x₃−1, x₄; (viii) −x₂, x₁−x₂, x₃, x₄; (ix) −x₁+x₂, −x₁, x₃, x₄; (x) −x₁, −x₂, −x₃, −x₄; (xi) x₂, −x₁+x₂, −x₃, −x₄; (xii) x₁−x₂, x₁, −x₃, −x₄; (xiii) −x₁+1/3, −x₂+2/3, −x₃+2/3, −x₄; (xiv) x₂−2/3, −x₁+x₂−1/3, −x₃+2/3, −x₄; (xv) x₁−x₂+1/3, x₁−1/3, −x₃+2/3, −x₄; (xvi) x₁+1/3, x₂−1/3, x₃−1/3, x₄; (xvii) −x₂+1, x₁−x₂, x₃−1, x₄; (xviii) −x₂+1, x₁−x₂, x₃, x₄; (xix) −x₁+x₂+2/3, −x₁+1/3, x₃−2/3, x₄; (xx) x₁+2/3, x₂+1/3, x₃−2/3, 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) x₁−x₂+1/3, x₁−1/3, −x₃−1/3, −x₄; (xxiv) x₁−x₂+2/3, x₁−2/3, −x₃+1/3, −x₄; (xxv) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (xxix) −x₁+1, −x₂+1, −x₃+1, −x₄; (xxx) x₁−1/3, x₂−2/3, x₃+1/3, x₄; (xxxi) −x₁+x₂−1/3, −x₁+1/3, x₃+1/3, x₄; (xxxii) x₂−1/3, −x₁+x₂+1/3, −x₃+1/3, −x₄; (xxxiii) −x₂+1, x₁−x₂+1, x₃, x₄; (xxxiv) −x₁+x₂, −x₁+1, x₃, x₄.

(t020) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.126 Mg m⁻³
q = 0.92088c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.44286 (1) Å	T = 20 K
c = 6.343505 (6) Å	?, ? × ? × ? mm
V = 599.10 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.145	80 parameters
R_wp = 0.210	0 restraints
R_exp = 0.139	0 constraints
χ² = NOT FOUND	Weighting 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 47.985	Background function: 35 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 599.10 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.145	47538 data points
R_wp = 0.210	80 parameters
R_exp = 0.139	0 restraints
χ² = NOT FOUND

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca	0	0	0	0.0034 (4)*
Mn1	0.5	0	0	0.00147 (7)*
Mn2	0.5	0.5	0.5	0.00147 (7)*
Mn3	0	0	0.5	0.00147 (7)*
O1	0.2234 (3)	0.2746 (2)	0.0817 (3)	0.0015 (2)*
O2	0.3419 (2)	0.5222 (2)	0.3417 (3)	0.0015 (2)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

(t030) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.126 Mg m⁻³
q = 0.92118c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.44282 (1) Å	T = 30 K
c = 6.343687 (6) Å	?, ? × ? × ? mm
V = 599.11 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.153	56 parameters
R_wp = 0.222	0 restraints
R_exp = 0.144	0 constraints
χ² = NOT FOUND	Weighting 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 47.985	Background function: 6 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 599.11 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.153	47538 data points
R_wp = 0.222	56 parameters
R_exp = 0.144	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 0.169

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca1	0	0	0	0.0038 (4)*
Mn1	0.5	0	0	0.00157 (7)*
Mn2	0.5	0.5	0.5	0.00157 (7)*
Mn3	0	0	0.5	0.00157 (7)*
O1	0.2231 (3)	0.2744 (3)	0.0814 (3)	0.0016 (3)*
O2	0.3417 (3)	0.5220 (2)	0.3410 (4)	0.0016 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

(t045) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.126 Mg m⁻³
q = 0.92118c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.44283 (1) Å	T = 45 K
c = 6.343952 (7) Å	?, ? × ? × ? mm
V = 599.14 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.168	57 parameters
R_wp = 0.242	0 restraints
R_exp = 0.151	0 constraints
χ² = NOT FOUND	Weighting 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 47.986	Background function: 5 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 599.14 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.168	47539 data points
R_wp = 0.242	57 parameters
R_exp = 0.151	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 9.705

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca	0	0	0	0.0042 (4)*
Mn1	0.5	0	0	0.00118 (8)*
Mn2	0.5	0.5	0.5	0.00118 (8)*
Mn3	0	0	0.5	0.00118 (8)*
O1	0.2233 (3)	0.2747 (3)	0.0817 (4)	0.0017 (3)*
O2	0.3418 (3)	0.5222 (2)	0.3414 (4)	0.0017 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

(t050) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.126 Mg m⁻³
q = 0.92126c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.44288 (1) Å	T = 50 K
c = 6.343851 (7) Å	?, ? × ? × ? mm
V = 599.13 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.161	62 parameters
R_wp = 0.240	0 restraints
R_exp = 0.160	0 constraints
χ² = NOT FOUND	Weighting 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 47.986	Background function: 6 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 599.13 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.161	47539 data points
R_wp = 0.240	62 parameters
R_exp = 0.160	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 0.105

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca1	0	0	0	0.0047 (4)*
Mn1	0.5	0	0	0.00121 (14)*
Mn2	0.5	0.5	0.5	0.00165 (13)*
Mn3	0	0	0.5	0.0017 (3)*
O1	0.2232 (3)	0.2749 (3)	0.0816 (4)	0.0028 (4)*
O2	0.3422 (3)	0.5222 (2)	0.3415 (4)	0.0016 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

Bond lengths (Å) top

	Average	Minimum	Maximum
Ca1—O1	2.693 (6)	2.559 (5)	2.824 (6)
Ca1—O1ⁱ	2.693 (8)	2.559 (8)	2.824 (8)
Ca1—O1ⁱⁱ	2.693 (10)	2.559 (10)	2.824 (10)
Ca1—O1ⁱⁱⁱ	2.693 (6)	2.559 (5)	2.824 (6)
Ca1—O1^iv	2.693 (8)	2.559 (8)	2.824 (8)
Ca1—O1^v	2.693 (10)	2.559 (10)	2.824 (10)
Ca1—O2^vi	2.575 (9)	2.552 (9)	2.598 (9)
Ca1—O2^vii	2.575 (8)	2.552 (9)	2.598 (8)
Ca1—O2^viii	2.575 (10)	2.552 (11)	2.598 (11)
Ca1—O2^ix	2.575 (9)	2.552 (9)	2.598 (9)
Ca1—O2^x	2.575 (8)	2.552 (9)	2.598 (8)
Ca1—O2^xi	2.575 (10)	2.552 (11)	2.598 (11)
Mn1—O1^xii	1.916 (8)	1.907 (8)	1.926 (8)
Mn1—O1^xiii	2.709 (10)	2.449 (10)	2.969 (10)
Mn1—O1^xiv	1.916 (8)	1.907 (8)	1.926 (8)
Mn1—O1^iv	2.709 (10)	2.449 (10)	2.969 (10)
Mn1—O2^xii	1.917 (6)	1.902 (6)	1.932 (6)
Mn1—O2^xiii	2.809 (9)	2.771 (9)	2.846 (10)
Mn1—O2^xiv	1.917 (6)	1.902 (6)	1.932 (6)
Mn1—O2^iv	2.809 (9)	2.771 (9)	2.846 (10)
Mn2—O1^xv	2.047 (9)	1.981 (10)	2.110 (9)
Mn2—O1^xvi	1.888 (8)	1.886 (9)	1.891 (7)
Mn2—O1^xvii	2.047 (9)	1.981 (10)	2.110 (9)
Mn2—O1^xviii	1.888 (8)	1.886 (9)	1.891 (7)
Mn2—O2	2.037 (9)	1.958 (9)	2.119 (9)
Mn2—O2^xix	2.037 (9)	1.958 (9)	2.119 (9)
Mn3—O2^xx	1.910 (9)	1.876 (8)	1.946 (8)
Mn3—O2^xv	1.910 (7)	1.876 (7)	1.946 (7)
Mn3—O2^xxi	1.910 (11)	1.876 (10)	1.946 (10)
Mn3—O2^ix	1.910 (9)	1.876 (8)	1.946 (8)
Mn3—O2^x	1.910 (7)	1.876 (7)	1.946 (7)
Mn3—O2^xi	1.910 (11)	1.876 (10)	1.946 (10)
O1—O1^xv	2.729 (11)	2.611 (12)	2.847 (12)
O1—O1^xxii	2.730 (10)	2.611 (10)	2.847 (10)
O1—O1^iv	2.839 (14)	2.790 (15)	2.890 (14)
O1—O1^v	2.839 (13)	2.790 (13)	2.890 (13)
O1—O2	2.797 (10)	2.736 (10)	2.856 (10)
O1—O2^vii	2.804 (10)	2.673 (10)	2.935 (10)
O1—O2^xxii	2.848 (14)	2.732 (14)	2.965 (13)
O1—O2^ix	2.619 (10)	2.581 (10)	2.660 (10)
O1—O2^xxiii	2.753 (15)	2.730 (14)	2.772 (14)
O1—O2^xi	2.928 (11)	2.879 (11)	2.979 (11)
O2—O2^xxiv	2.686 (12)	2.619 (12)	2.753 (12)
O2—O2^xxv	2.686 (16)	2.619 (15)	2.753 (15)
O2—O2^xxiii	2.718 (11)	2.682 (11)	2.754 (11)
O2—O2^xviii	2.717 (10)	2.682 (10)	2.754 (10)

Symmetry codes: (i) −x₂, x₁−x₂, x₃, x₄; (ii) −x₁+x₂, −x₁, x₃, x₄; (iii) −x₁, −x₂, −x₃, −x₄; (iv) x₂, −x₁+x₂, −x₃, −x₄; (v) x₁−x₂, x₁, −x₃, −x₄; (vi) x₁−1/3, x₂−2/3, x₃−2/3, x₄; (vii) −x₂+2/3, x₁−x₂+1/3, x₃−2/3, x₄; (viii) −x₁+x₂−1/3, −x₁+1/3, x₃−2/3, x₄; (ix) −x₁+1/3, −x₂+2/3, −x₃+2/3, −x₄; (x) x₂−2/3, −x₁+x₂−1/3, −x₃+2/3, −x₄; (xi) x₁−x₂+1/3, x₁−1/3, −x₃+2/3, −x₄; (xii) x₁+1/3, x₂−1/3, x₃−1/3, x₄; (xiii) −x₂+1, x₁−x₂, x₃, x₄; (xiv) −x₁+2/3, −x₂+1/3, −x₃+1/3, −x₄; (xv) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (xix) −x₁+1, −x₂+1, −x₃+1, −x₄; (xx) x₁−1/3, x₂−2/3, x₃+1/3, x₄; (xxi) −x₁+x₂−1/3, −x₁+1/3, x₃+1/3, x₄; (xxii) −x₁+x₂+1/3, −x₁+2/3, x₃−1/3, x₄; (xxiii) x₂−1/3, −x₁+x₂+1/3, −x₃+1/3, −x₄; (xxiv) −x₂+1, x₁−x₂+1, x₃, x₄; (xxv) −x₁+x₂, −x₁+1, x₃, x₄.

(t070) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.126 Mg m⁻³
q = 0.92131c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.44363 (1) Å	T = 70 K
c = 6.343540 (7) Å	?, ? × ? × ? mm
V = 599.19 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.166	61 parameters
R_wp = 0.231	0 restraints
R_exp = 0.132	0 constraints
χ² = NOT FOUND	Weighting 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 47.987	Background function: 5 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 599.19 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.166	47540 data points
R_wp = 0.231	61 parameters
R_exp = 0.132	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 0.144

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca	0	0	0	0.0053 (4)*
Mn1	0.5	0	0	0.00099 (14)*
Mn2	0.5	0.5	0.5	0.00118 (13)*
Mn3	0	0	0.5	0.0012 (3)*
O1	0.2235 (3)	0.2744 (3)	0.0821 (4)	0.0021 (4)*
O2	0.3416 (3)	0.5221 (2)	0.3414 (4)	0.0010 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

(t090) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.126 Mg m⁻³
q = 0.92145c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.44465 (1) Å	T = 90 K
c = 6.342964 (7) Å	?, ? × ? × ? mm
V = 599.25 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.161	58 parameters
R_wp = 0.229	0 restraints
R_exp = 0.140	0 constraints
χ² = NOT FOUND	Weighting 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 47.988	Background function: 5 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 599.25 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.161	47541 data points
R_wp = 0.229	58 parameters
R_exp = 0.140	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 1.434

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca	0	0	0	0.0053 (4)*
Mn1	0.5	0	0	0.00162 (14)*
Mn2	0.5	0.5	0.5	0.00153 (13)*
Mn3	0	0	0.5	0.0014 (3)*
O1	0.2235 (3)	0.2742 (3)	0.0820 (4)	0.0027 (4)*
O2	0.3415 (3)	0.5220 (2)	0.3414 (4)	0.0009 (4)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

(t100) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.126 Mg m⁻³
q = 0.92148c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.44524 (1) Å	T = 100 K
c = 6.342824 (9) Å	?, ? × ? × ? mm
V = 599.31 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.002°, 2θ_max = 40.998°, 2θ_step = 0.002°

Refinement top

R_p = 0.154	62 parameters
R_wp = 0.189	0 restraints
R_exp = 0.078	0 constraints
χ² = NOT FOUND	Weighting 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 47.986	Background function: 6 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 599.31 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.002°, 2θ_max = 40.998°, 2θ_step = 0.002°

Refinement top

R_p = 0.154	23770 data points
R_wp = 0.189	62 parameters
R_exp = 0.078	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 29.242

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca1	0	0	0	0.0072 (5)*
Mn1	0.5	0	0	0.00480 (18)*
Mn2	0.5	0.5	0.5	0.00424 (17)*
Mn3	0	0	0.5	0.0044 (4)*
O1	0.2240 (4)	0.2739 (4)	0.0808 (5)	0.0053 (6)*
O2	0.3416 (4)	0.5228 (3)	0.3422 (5)	0.0048 (6)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

Bond lengths (Å) top

	Average	Minimum	Maximum
Ca1—O1	2.689 (7)	2.600 (7)	2.777 (7)
Ca1—O1ⁱ	2.689 (10)	2.600 (10)	2.777 (10)
Ca1—O1ⁱⁱ	2.689 (12)	2.600 (12)	2.777 (12)
Ca1—O1ⁱⁱⁱ	2.689 (7)	2.600 (7)	2.777 (7)
Ca1—O1^iv	2.689 (10)	2.600 (10)	2.777 (10)
Ca1—O1^v	2.689 (12)	2.600 (12)	2.777 (12)
Ca1—O2^vi	2.573 (10)	2.554 (11)	2.592 (11)
Ca1—O2^vii	2.573 (9)	2.554 (11)	2.592 (11)
Ca1—O2^viii	2.573 (11)	2.554 (13)	2.592 (13)
Ca1—O2^ix	2.573 (10)	2.554 (11)	2.592 (11)
Ca1—O2^x	2.573 (9)	2.554 (11)	2.592 (11)
Ca1—O2^xi	2.573 (11)	2.554 (13)	2.592 (13)
Mn1—O1^xii	1.922 (9)	1.909 (10)	1.936 (10)
Mn1—O1^xiii	2.709 (12)	2.509 (12)	2.909 (12)
Mn1—O1^xiv	1.922 (9)	1.909 (10)	1.936 (10)
Mn1—O1^iv	2.709 (12)	2.509 (12)	2.909 (12)
Mn1—O2^xii	1.912 (7)	1.894 (7)	1.929 (7)
Mn1—O2^xiii	2.812 (11)	2.781 (12)	2.844 (12)
Mn1—O2^xiv	1.912 (7)	1.894 (7)	1.929 (7)
Mn1—O2^iv	2.812 (11)	2.781 (12)	2.844 (12)
Mn2—O1^xv	2.034 (11)	1.994 (11)	2.074 (10)
Mn2—O1^xvi	1.893 (9)	1.890 (9)	1.898 (9)
Mn2—O1^xvii	2.034 (11)	1.994 (11)	2.074 (10)
Mn2—O1^xviii	1.893 (9)	1.890 (9)	1.898 (9)
Mn2—O2	2.045 (11)	1.990 (10)	2.100 (10)
Mn2—O2^xix	2.045 (11)	1.990 (10)	2.100 (10)
Mn3—O2^xx	1.908 (10)	1.880 (10)	1.935 (10)
Mn3—O2^xv	1.908 (9)	1.880 (8)	1.935 (8)
Mn3—O2^xxi	1.908 (13)	1.880 (12)	1.935 (12)
Mn3—O2^ix	1.908 (10)	1.880 (10)	1.935 (10)
Mn3—O2^x	1.908 (9)	1.880 (8)	1.935 (9)
Mn3—O2^xi	1.908 (13)	1.880 (12)	1.935 (12)
O1—O1^xv	2.723 (13)	2.633 (13)	2.812 (13)
O1—O1^xxii	2.723 (11)	2.633 (11)	2.812 (11)
O1—O1^iv	2.833 (17)	2.794 (17)	2.868 (17)
O1—O1^v	2.833 (15)	2.794 (15)	2.868 (16)
O1—O2	2.802 (11)	2.757 (11)	2.847 (11)
O1—O2^vii	2.802 (11)	2.728 (11)	2.876 (11)
O1—O2^xxii	2.842 (17)	2.755 (16)	2.932 (16)
O1—O2^ix	2.615 (11)	2.579 (12)	2.652 (11)
O1—O2^xxiii	2.772 (18)	2.765 (17)	2.777 (17)
O1—O2^xi	2.926 (13)	2.864 (13)	2.988 (13)
O2—O2^xxiv	2.681 (15)	2.644 (13)	2.718 (13)
O2—O2^xxv	2.681 (19)	2.644 (17)	2.718 (17)
O2—O2^xxiii	2.716 (13)	2.694 (13)	2.736 (13)
O2—O2^xviii	2.715 (11)	2.694 (11)	2.736 (11)

(t150) top

Crystal data top

Ca1Mn7O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.123 Mg m⁻³
q = 0.92066c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.44795 (1) Å	T = 150 K
c = 6.342217 (8) Å	?, ? × ? × ? mm
V = 599.56 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.173	58 parameters
R_wp = 0.247	0 restraints
R_exp = 0.154	0 constraints
χ² = NOT FOUND	Weighting 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 47.986	Background function: 5 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

Ca1Mn7O₁₂	V = 599.56 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.173	47539 data points
R_wp = 0.247	58 parameters
R_exp = 0.154	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 30.178

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca1	0	0	0	0.0083 (5)*
Mn1	0.5	0	0	0.00493 (17)*
Mn2	0.5	0.5	0.5	0.00441 (15)*
Mn3	0	0	0.5	0.0042 (3)*
O1	0.2234 (3)	0.2741 (3)	0.0807 (4)	0.0057 (5)*
O2	0.3420 (3)	0.5227 (3)	0.3417 (4)	0.0040 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

(t180) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.126 Mg m⁻³
q = 0.91909c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.44986 (1) Å	T = 180 K
c = 6.341964 (7) Å	?, ? × ? × ? mm
V = 599.76 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.175	62 parameters
R_wp = 0.249	0 restraints
R_exp = 0.158	0 constraints
χ² = NOT FOUND	Weighting 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 47.986	Background function: 6 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 599.76 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.175	47539 data points
R_wp = 0.249	62 parameters
R_exp = 0.158	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 0.269

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca1	0	0	0	0.0075 (5)*
Mn1	0.5	0	0	0.00392 (16)*
Mn2	0.5	0.5	0.5	0.00276 (14)*
Mn3	0	0	0.5	0.0027 (3)*
O1	0.2230 (3)	0.2744 (3)	0.0813 (4)	0.0051 (5)*
O2	0.3411 (3)	0.5220 (3)	0.3409 (4)	0.0036 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

(t210) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3(00γ)0†	D_x = 5.126 Mg m⁻³
q = 0.91729c*	Synchrotron radiation, λ = 0.39996 Å
a = 10.45198 (1) Å	T = 210 K
c = 6.341717 (8) Å	?, ? × ? × ? mm
V = 599.98 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.178	59 parameters
R_wp = 0.254	0 restraints
R_exp = 0.163	0 constraints
χ² = NOT FOUND	Weighting 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 47.986	Background function: 6 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 599.98 Å³
M_r = 616.6	Z = 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

Data collection top

ESRF ID-31
diffractometer

2θ_min = 2.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.178	47539 data points
R_wp = 0.254	59 parameters
R_exp = 0.163	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 0.186

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca	0	0	0	0.0089 (5)*
Mn1	0.5	0	0	0.00439 (17)*
Mn2	0.5	0.5	0.5	0.00312 (15)*
Mn3	0	0	0.5	0.0034 (3)*
O1	0.2229 (3)	0.2743 (3)	0.0813 (4)	0.0054 (5)*
O2	0.3412 (3)	0.5221 (3)	0.3412 (4)	0.0027 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

Bond lengths (Å) top

	Average	Minimum	Maximum
Ca—O1	2.688 (8)	2.594 (8)	2.782 (8)
Ca—O1ⁱ	2.688 (11)	2.594 (11)	2.782 (11)
Ca—O1ⁱⁱ	2.688 (14)	2.594 (13)	2.782 (13)
Ca—O1ⁱⁱⁱ	2.688 (8)	2.594 (8)	2.782 (8)
Ca—O1^iv	2.688 (11)	2.594 (11)	2.782 (11)
Ca—O1^v	2.688 (14)	2.594 (13)	2.782 (13)
Ca—O2^vi	2.577 (13)	2.549 (15)	2.605 (15)
Ca—O2^vii	2.577 (12)	2.549 (14)	2.605 (15)
Ca—O2^viii	2.577 (14)	2.549 (17)	2.605 (17)
Ca—O2^ix	2.577 (13)	2.549 (15)	2.605 (15)
Ca—O2^x	2.577 (12)	2.549 (14)	2.605 (15)
Ca—O2^xi	2.577 (14)	2.549 (17)	2.605 (17)
Mn1—O1^xii	1.915 (12)	1.904 (12)	1.926 (12)
Mn1—O1^xiii	2.717 (14)	2.534 (14)	2.900 (14)
Mn1—O1^xiv	1.915 (12)	1.904 (12)	1.926 (12)
Mn1—O1^iv	2.717 (14)	2.534 (14)	2.900 (14)
Mn1—O2^xii	1.910 (8)	1.879 (8)	1.941 (8)
Mn1—O2^xiii	2.811 (13)	2.763 (14)	2.860 (14)
Mn1—O2^xiv	1.910 (8)	1.879 (8)	1.941 (8)
Mn1—O2^iv	2.811 (13)	2.763 (14)	2.860 (14)
Mn2—O1^xv	2.044 (13)	2.013 (13)	2.078 (12)
Mn2—O1^xvi	1.890 (12)	1.868 (13)	1.910 (13)
Mn2—O1^xvii	2.044 (13)	2.013 (13)	2.078 (12)
Mn2—O1^xviii	1.890 (12)	1.868 (13)	1.910 (13)
Mn2—O2	2.045 (13)	1.985 (12)	2.106 (12)
Mn2—O2^xix	2.045 (13)	1.985 (12)	2.106 (12)
Mn3—O2^xx	1.909 (12)	1.865 (11)	1.955 (11)
Mn3—O2^xv	1.909 (10)	1.865 (9)	1.955 (10)
Mn3—O2^xxi	1.909 (15)	1.865 (14)	1.955 (14)
Mn3—O2^ix	1.909 (12)	1.865 (11)	1.955 (11)
Mn3—O2^x	1.909 (10)	1.865 (9)	1.955 (10)
Mn3—O2^xi	1.909 (15)	1.865 (14)	1.955 (14)
O1—O1^xv	2.732 (16)	2.681 (16)	2.784 (16)
O1—O1^xxii	2.733 (14)	2.681 (14)	2.784 (14)
O1—O1^iv	2.83 (2)	2.81 (2)	2.85 (2)
O1—O1^v	2.834 (19)	2.809 (19)	2.855 (19)
O1—O2	2.796 (14)	2.763 (14)	2.829 (14)
O1—O2^vii	2.804 (15)	2.713 (14)	2.896 (14)
O1—O2^xxii	2.85 (2)	2.755 (18)	2.950 (18)
O1—O2^ix	2.609 (14)	2.545 (14)	2.673 (13)
O1—O2^xxiii	2.77 (2)	2.756 (19)	2.776 (19)
O1—O2^xi	2.930 (15)	2.889 (15)	2.971 (15)
O2—O2^xxiv	2.688 (17)	2.617 (16)	2.757 (16)
O2—O2^xxv	2.69 (2)	2.62 (2)	2.76 (2)
O2—O2^xxiii	2.715 (15)	2.658 (15)	2.771 (15)
O2—O2^xviii	2.714 (14)	2.658 (13)	2.771 (13)

(t250) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3	D_x = 5.126 Mg m⁻³
Hall symbol: -R 3	Synchrotron radiation, λ = 0.39996 Å
a = 10.45516 (1) Å	T = 250 K
c = 6.341260 (7) Å	?, ? × ? × ? mm
V = 600.30 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 4.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.161	26 parameters
R_wp = 0.237	0 restraints
R_exp = 0.158	0 constraints
χ² = NOT FOUND	Weighting 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 47.953	Background function: 6 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 600.30 Å³
M_r = 616.6	Z = 18
Trigonal, R3	Synchrotron radiation, λ = 0.39996 Å
a = 10.45516 (1) Å	T = 250 K
c = 6.341260 (7) Å	?, ? × ? × ? mm

Data collection top

ESRF ID-31
diffractometer

2θ_min = 4.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.161	47506 data points
R_wp = 0.237	26 parameters
R_exp = 0.158	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 2.103

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca1	0	0	0	0.0098 (5)*
Mn1	0.5	0	0	0.00772 (15)*
Mn2	0.5	0.5	0.5	0.00530 (14)*
Mn3	0	0	0.5	0.0053 (3)*
O1	0.2237 (3)	0.2734 (3)	0.0805 (4)	0.0068 (4)*
O2	0.3419 (3)	0.5225 (3)	0.3419 (4)	0.0050 (4)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

(t293) top

Crystal data top

CaMn₇O₁₂	Z = 18
M_r = 616.6	F(000) = 873
Trigonal, R3	D_x = 5.126 Mg m⁻³
Hall symbol: -R 3	Synchrotron radiation, λ = 0.39996 Å
a = 10.45792 (1) Å	T = 293 K
c = 6.341941 (7) Å	?, ? × ? × ? mm
V = 600.68 Å³

Data collection top

ESRF ID-31
diffractometer

2θ_min = 4.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.161	26 parameters
R_wp = 0.237	0 restraints
R_exp = 0.158	0 constraints
χ² = NOT FOUND	Weighting 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 47.953	Background function: 6 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: none

Crystal data top

CaMn₇O₁₂	V = 600.68 Å³
M_r = 616.6	Z = 18
Trigonal, R3	Synchrotron radiation, λ = 0.39996 Å
a = 10.45792 (1) Å	T = 293 K
c = 6.341941 (7) Å	?, ? × ? × ? mm

Data collection top

ESRF ID-31
diffractometer

2θ_min = 4.001°, 2θ_max = 40.999°, 2θ_step = 0.001°

Refinement top

R_p = 0.161	47506 data points
R_wp = 0.237	26 parameters
R_exp = 0.158	0 restraints
χ² = NOT FOUND	(Δ/σ)_max = 2.103

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ca	0	0	0	0.0093 (5)*
Mn1	0.5	0	0	0.00629 (15)*
Mn2	0.5	0.5	0.5	0.00376 (15)*
Mn3	0	0	0.5	0.0035 (3)*
O1	0.2231 (3)	0.2739 (3)	0.0810 (4)	0.0063 (5)*
O2	0.3414 (3)	0.5216 (3)	0.3411 (4)	0.0057 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

Experimental details

	(t010)	(t020)	(t030)	(t045)
Crystal data
Chemical formula	CaMn₇O₁₂	CaMn₇O₁₂	CaMn₇O₁₂	CaMn₇O₁₂
M_r	616.6	616.6	616.6	616.6
Crystal system, space group	Trigonal, R3(00γ)0†	Trigonal, R3(00γ)0‡	Trigonal, R3(00γ)0§	Trigonal, R3(00γ)0††
Temperature (K)	10	20	30	45
Wave vectors	q = 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, 120	90, 90, 120	90, 90, 120	90, 90, 120
V (Å³)	599.11	599.10	599.11	599.14
Z	3	18	18	18
Radiation type	Synchrotron, λ = 0.39996 Å	Synchrotron, λ = 0.39996 Å	Synchrotron, λ = 0.39996 Å	Synchrotron, λ = 0.39996 Å
µ (mm⁻¹)	–	–	–	–
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	ESRF ID-31 diffractometer	ESRF ID-31 diffractometer	ESRF ID-31 diffractometer	ESRF ID-31 diffractometer
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = 2.002 2θ_max = 40.998 2θ_step = 0.002	2θ_min = 2.001 2θ_max = 40.999 2θ_step = 0.001	2θ_min = 2.001 2θ_max = 40.999 2θ_step = 0.001	2θ_min = 2.001 2θ_max = 40.999 2θ_step = 0.001

Refinement
R factors and goodness of fit	R_p = 0.098, R_wp = 0.117, R_exp = 0.052, χ² = NOT FOUND	R_p = 0.145, R_wp = 0.210, R_exp = 0.139, χ² = NOT FOUND	R_p = 0.153, R_wp = 0.222, R_exp = 0.144, χ² = NOT FOUND	R_p = 0.168, R_wp = 0.242, R_exp = 0.151, χ² = NOT FOUND
No. of data points	23770	47538	47538	47539
No. of parameters	75	80	56	57
(Δ/σ)_max	0.192	0.053	0.169	9.705

	(t050)	(t070)	(t090)	(t100)
Crystal data
Chemical formula	CaMn₇O₁₂	CaMn₇O₁₂	CaMn₇O₁₂	CaMn₇O₁₂
M_r	616.6	616.6	616.6	616.6
Crystal system, space group	Trigonal, R3(00γ)0‡‡	Trigonal, R3(00γ)0§§	Trigonal, R3(00γ)0†††	Trigonal, R3(00γ)0‡‡‡
Temperature (K)	50	70	90	100
Wave vectors	q = 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, 120	90, 90, 120	90, 90, 120	90, 90, 120
V (Å³)	599.13	599.19	599.25	599.31
Z	18	18	18	18
Radiation type	Synchrotron, λ = 0.39996 Å	Synchrotron, λ = 0.39996 Å	Synchrotron, λ = 0.39996 Å	Synchrotron, λ = 0.39996 Å
µ (mm⁻¹)	–	–	–	–
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	ESRF ID-31 diffractometer	ESRF ID-31 diffractometer	ESRF ID-31 diffractometer	ESRF ID-31 diffractometer
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = 2.001 2θ_max = 40.999 2θ_step = 0.001	2θ_min = 2.001 2θ_max = 40.999 2θ_step = 0.001	2θ_min = 2.001 2θ_max = 40.999 2θ_step = 0.001	2θ_min = 2.002 2θ_max = 40.998 2θ_step = 0.002

Refinement
R factors and goodness of fit	R_p = 0.161, R_wp = 0.240, R_exp = 0.160, χ² = NOT FOUND	R_p = 0.166, R_wp = 0.231, R_exp = 0.132, χ² = NOT FOUND	R_p = 0.161, R_wp = 0.229, R_exp = 0.140, χ² = NOT FOUND	R_p = 0.154, R_wp = 0.189, R_exp = 0.078, χ² = NOT FOUND
No. of data points	47539	47540	47541	23770
No. of parameters	62	61	58	62
(Δ/σ)_max	0.105	0.144	1.434	29.242

	(t150)	(t180)	(t210)	(t250)
Crystal data
Chemical formula	Ca1Mn7O₁₂	CaMn₇O₁₂	CaMn₇O₁₂	CaMn₇O₁₂
M_r	616.6	616.6	616.6	616.6
Crystal system, space group	Trigonal, R3(00γ)0§§§	Trigonal, R3(00γ)0††††	Trigonal, R3(00γ)0‡‡‡‡	Trigonal, R3
Temperature (K)	150	180	210	250
Wave vectors	q = 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, 120	90, 90, 120	90, 90, 120	600.30
V (Å³)	599.56	599.76	599.98	18
Z	18	18	18	873
Radiation type	Synchrotron, λ = 0.39996 Å	Synchrotron, λ = 0.39996 Å	Synchrotron, λ = 0.39996 Å	–
µ (mm⁻¹)	–	–	–	?
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	ESRF ID-31 diffractometer	ESRF ID-31 diffractometer	ESRF ID-31 diffractometer	ESRF ID-31 diffractometer
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = 2.001 2θ_max = 40.999 2θ_step = 0.001	2θ_min = 2.001 2θ_max = 40.999 2θ_step = 0.001	2θ_min = 2.001 2θ_max = 40.999 2θ_step = 0.001	2θ_min = 4.001 2θ_max = 40.999 2θ_step = 0.001

Refinement
R factors and goodness of fit	R_p = 0.173, R_wp = 0.247, R_exp = 0.154, χ² = NOT FOUND	R_p = 0.175, R_wp = 0.249, R_exp = 0.158, χ² = NOT FOUND	R_p = 0.178, R_wp = 0.254, R_exp = 0.163, χ² = NOT FOUND	R_p = 0.161, R_wp = 0.237, R_exp = 0.158, χ² = NOT FOUND
No. of data points	47539	47539	47539	47506
No. of parameters	58	62	59	26
(Δ/σ)_max	30.178	0.269	0.186	2.103

	(t293)
Crystal data
Chemical formula	CaMn₇O₁₂
M_r	616.6
Crystal system, space group	Trigonal, R3
Temperature (K)	293
Wave vectors	-R 3
a, c (Å)	90 90 120
α, β, γ (°)	600.68
V (Å³)	18
Z	873
Radiation type	–
µ (mm⁻¹)	?
Specimen shape, size (mm)

Data collection
Diffractometer	ESRF ID-31 diffractometer
Specimen mounting	?
Data collection mode	?
Scan method	?
2θ values (°)	2θ_min = 4.001 2θ_max = 40.999 2θ_step = 0.001

Refinement
R factors and goodness of fit	R_p = 0.161, R_wp = 0.237, R_exp = 0.158, χ² = NOT FOUND
No. of data points	47506
No. of parameters	26
(Δ/σ)_max	2.103

† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

‡ Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

§ Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

†† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

‡‡ Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

§§ Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

††† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

‡‡‡ Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

§§§ Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

†††† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

‡‡‡‡ Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₂, x₁−x₂, x₃, x₄; (3) −x₁+x₂, −x₁, x₃, x₄; (4) −x₁, −x₂, −x₃, −x₄; (5) x₂, −x₁+x₂, −x₃, −x₄; (6) x₁−x₂, x₁, −x₃, −x₄; (7) x₁+2/3, x₂+1/3, x₃+1/3, x₄; (8) −x₂+2/3, x₁−x₂+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) x₁−x₂+2/3, x₁+1/3, −x₃+1/3, −x₄; (13) x₁+1/3, x₂+2/3, x₃+2/3, x₄; (14) −x₂+1/3, x₁−x₂+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) x₁−x₂+1/3, x₁+2/3, −x₃+2/3, −x₄.

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

Selected bond lengths (Å) for (t010) top

	Average	Minimum	Maximum
Ca—Mn2ⁱ	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn2ⁱⁱ	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn2ⁱⁱⁱ	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn2^iv	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn2^v	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn2^vi	3.1949 (16)	3.1753 (8)	3.2145 (8)
Ca—Mn3^vii	3.172 (3)	3.153 (4)	3.190 (4)
Ca—Mn3	3.172 (3)	3.153 (4)	3.190 (4)
Ca—O1	2.689 (4)	2.601 (4)	2.776 (4)
Ca—O1^viii	2.689 (6)	2.601 (6)	2.776 (6)
Ca—O1^ix	2.689 (8)	2.601 (7)	2.776 (8)
Ca—O1^x	2.689 (4)	2.601 (4)	2.776 (4)
Ca—O1^xi	2.689 (6)	2.601 (6)	2.776 (6)
Ca—O1^xii	2.689 (8)	2.601 (7)	2.776 (8)
Ca—O2ⁱ	2.586 (7)	2.580 (7)	2.592 (6)
Ca—O2ⁱⁱⁱ	2.586 (6)	2.580 (6)	2.592 (6)
Ca—O2^v	2.586 (7)	2.580 (8)	2.592 (7)
Ca—O2^xiii	2.586 (7)	2.580 (7)	2.592 (6)
Ca—O2^xiv	2.586 (6)	2.580 (6)	2.592 (6)
Ca—O2^xv	2.586 (7)	2.580 (8)	2.592 (7)
Mn1—Mn2ⁱ	3.1961 (12)	3.1058 (12)	3.2861 (13)
Mn1—Mn2^xvi	3.1961 (12)	3.1058 (12)	3.2861 (13)
Mn1—Mn2^xvii	3.1722 (14)	3.134 (3)	3.211 (3)
Mn1—Mn2^xviii	3.1722 (14)	3.134 (3)	3.211 (3)
Mn1—Mn2^xix	3.195 (2)	3.107 (2)	3.285 (2)
Mn1—Mn2^vi	3.195 (2)	3.107 (2)	3.285 (2)
Mn1—Mn3^xx	3.1962 (14)	3.1523 (19)	3.242 (2)
Mn1—Mn3^xvi	3.1962 (14)	3.1523 (19)	3.242 (2)
Mn1—O1^xvi	1.910 (6)	1.892 (6)	1.928 (6)
Mn1—O1^xviii	2.715 (8)	2.510 (8)	2.921 (8)
Mn1—O1^xxi	3.290 (6)	3.204 (6)	3.380 (6)
Mn1—O1^xxii	1.910 (6)	1.892 (6)	1.928 (6)
Mn1—O1^xi	2.715 (8)	2.510 (8)	2.921 (8)
Mn1—O1^xxiii	3.290 (6)	3.204 (6)	3.380 (6)
Mn1—O2^xvi	1.903 (4)	1.892 (4)	1.915 (4)
Mn1—O2^xviii	2.805 (7)	2.750 (7)	2.859 (8)
Mn1—O2^vi	3.329 (8)	3.282 (7)	3.380 (7)
Mn1—O2^xxii	1.903 (4)	1.892 (4)	1.915 (4)
Mn1—O2^xi	2.805 (7)	2.750 (7)	2.859 (8)
Mn1—O2^xxiv	3.329 (8)	3.282 (7)	3.380 (7)
Mn2—O1^xxv	2.045 (7)	1.980 (7)	2.107 (7)
Mn2—O1^xxvi	1.891 (6)	1.881 (7)	1.901 (7)
Mn2—O1^xxvii	2.044 (7)	1.980 (7)	2.107 (7)
Mn2—O1^xxviii	1.891 (6)	1.881 (7)	1.901 (7)
Mn2—O2	2.043 (7)	1.956 (7)	2.133 (7)
Mn2—O2^xxix	2.043 (7)	1.956 (7)	2.133 (7)
Mn3—O2^xxx	1.913 (7)	1.868 (6)	1.958 (6)
Mn3—O2^xxv	1.913 (6)	1.868 (5)	1.958 (5)
Mn3—O2^xxxi	1.913 (8)	1.868 (8)	1.958 (8)
Mn3—O2^xiii	1.912 (7)	1.868 (6)	1.958 (6)
Mn3—O2^xiv	1.912 (6)	1.868 (5)	1.958 (5)
Mn3—O2^xv	1.912 (8)	1.868 (8)	1.958 (8)
O1—O1^xxv	2.733 (9)	2.657 (9)	2.809 (9)
O1—O1^vi	2.733 (7)	2.657 (8)	2.809 (7)
O1—O1^xi	2.836 (10)	2.786 (10)	2.889 (10)
O1—O1^xii	2.836 (10)	2.786 (10)	2.889 (10)
O1—O2	2.782 (7)	2.715 (7)	2.847 (7)
O1—O2ⁱⁱⁱ	2.811 (8)	2.693 (8)	2.929 (8)
O1—O2^vi	2.846 (11)	2.771 (11)	2.921 (10)
O1—O2^xiii	2.606 (7)	2.592 (7)	2.619 (8)
O1—O2^xxxii	2.759 (11)	2.733 (12)	2.785 (12)
O1—O2^xv	2.936 (8)	2.889 (8)	2.982 (8)
O2—O2^xxxiii	2.700 (9)	2.644 (8)	2.758 (8)
O2—O2^xxxiv	2.700 (12)	2.644 (10)	2.758 (10)
O2—O2^xxxii	2.711 (9)	2.663 (8)	2.758 (9)
O2—O2^xxviii	2.711 (7)	2.663 (7)	2.758 (7)

Selected bond lengths (Å) for (t050) top

	Average	Minimum	Maximum
Ca1—O1	2.693 (6)	2.559 (5)	2.824 (6)
Ca1—O1ⁱ	2.693 (8)	2.559 (8)	2.824 (8)
Ca1—O1ⁱⁱ	2.693 (10)	2.559 (10)	2.824 (10)
Ca1—O1ⁱⁱⁱ	2.693 (6)	2.559 (5)	2.824 (6)
Ca1—O1^iv	2.693 (8)	2.559 (8)	2.824 (8)
Ca1—O1^v	2.693 (10)	2.559 (10)	2.824 (10)
Ca1—O2^vi	2.575 (9)	2.552 (9)	2.598 (9)
Ca1—O2^vii	2.575 (8)	2.552 (9)	2.598 (8)
Ca1—O2^viii	2.575 (10)	2.552 (11)	2.598 (11)
Ca1—O2^ix	2.575 (9)	2.552 (9)	2.598 (9)
Ca1—O2^x	2.575 (8)	2.552 (9)	2.598 (8)
Ca1—O2^xi	2.575 (10)	2.552 (11)	2.598 (11)
Mn1—O1^xii	1.916 (8)	1.907 (8)	1.926 (8)
Mn1—O1^xiii	2.709 (10)	2.449 (10)	2.969 (10)
Mn1—O1^xiv	1.916 (8)	1.907 (8)	1.926 (8)
Mn1—O1^iv	2.709 (10)	2.449 (10)	2.969 (10)
Mn1—O2^xii	1.917 (6)	1.902 (6)	1.932 (6)
Mn1—O2^xiii	2.809 (9)	2.771 (9)	2.846 (10)
Mn1—O2^xiv	1.917 (6)	1.902 (6)	1.932 (6)
Mn1—O2^iv	2.809 (9)	2.771 (9)	2.846 (10)
Mn2—O1^xv	2.047 (9)	1.981 (10)	2.110 (9)
Mn2—O1^xvi	1.888 (8)	1.886 (9)	1.891 (7)
Mn2—O1^xvii	2.047 (9)	1.981 (10)	2.110 (9)
Mn2—O1^xviii	1.888 (8)	1.886 (9)	1.891 (7)
Mn2—O2	2.037 (9)	1.958 (9)	2.119 (9)
Mn2—O2^xix	2.037 (9)	1.958 (9)	2.119 (9)
Mn3—O2^xx	1.910 (9)	1.876 (8)	1.946 (8)
Mn3—O2^xv	1.910 (7)	1.876 (7)	1.946 (7)
Mn3—O2^xxi	1.910 (11)	1.876 (10)	1.946 (10)
Mn3—O2^ix	1.910 (9)	1.876 (8)	1.946 (8)
Mn3—O2^x	1.910 (7)	1.876 (7)	1.946 (7)
Mn3—O2^xi	1.910 (11)	1.876 (10)	1.946 (10)
O1—O1^xv	2.729 (11)	2.611 (12)	2.847 (12)
O1—O1^xxii	2.730 (10)	2.611 (10)	2.847 (10)
O1—O1^iv	2.839 (14)	2.790 (15)	2.890 (14)
O1—O1^v	2.839 (13)	2.790 (13)	2.890 (13)
O1—O2	2.797 (10)	2.736 (10)	2.856 (10)
O1—O2^vii	2.804 (10)	2.673 (10)	2.935 (10)
O1—O2^xxii	2.848 (14)	2.732 (14)	2.965 (13)
O1—O2^ix	2.619 (10)	2.581 (10)	2.660 (10)
O1—O2^xxiii	2.753 (15)	2.730 (14)	2.772 (14)
O1—O2^xi	2.928 (11)	2.879 (11)	2.979 (11)
O2—O2^xxiv	2.686 (12)	2.619 (12)	2.753 (12)
O2—O2^xxv	2.686 (16)	2.619 (15)	2.753 (15)
O2—O2^xxiii	2.718 (11)	2.682 (11)	2.754 (11)
O2—O2^xviii	2.717 (10)	2.682 (10)	2.754 (10)

Selected bond lengths (Å) for (t100) top

	Average	Minimum	Maximum
Ca1—O1	2.689 (7)	2.600 (7)	2.777 (7)
Ca1—O1ⁱ	2.689 (10)	2.600 (10)	2.777 (10)
Ca1—O1ⁱⁱ	2.689 (12)	2.600 (12)	2.777 (12)
Ca1—O1ⁱⁱⁱ	2.689 (7)	2.600 (7)	2.777 (7)
Ca1—O1^iv	2.689 (10)	2.600 (10)	2.777 (10)
Ca1—O1^v	2.689 (12)	2.600 (12)	2.777 (12)
Ca1—O2^vi	2.573 (10)	2.554 (11)	2.592 (11)
Ca1—O2^vii	2.573 (9)	2.554 (11)	2.592 (11)
Ca1—O2^viii	2.573 (11)	2.554 (13)	2.592 (13)
Ca1—O2^ix	2.573 (10)	2.554 (11)	2.592 (11)
Ca1—O2^x	2.573 (9)	2.554 (11)	2.592 (11)
Ca1—O2^xi	2.573 (11)	2.554 (13)	2.592 (13)
Mn1—O1^xii	1.922 (9)	1.909 (10)	1.936 (10)
Mn1—O1^xiii	2.709 (12)	2.509 (12)	2.909 (12)
Mn1—O1^xiv	1.922 (9)	1.909 (10)	1.936 (10)
Mn1—O1^iv	2.709 (12)	2.509 (12)	2.909 (12)
Mn1—O2^xii	1.912 (7)	1.894 (7)	1.929 (7)
Mn1—O2^xiii	2.812 (11)	2.781 (12)	2.844 (12)
Mn1—O2^xiv	1.912 (7)	1.894 (7)	1.929 (7)
Mn1—O2^iv	2.812 (11)	2.781 (12)	2.844 (12)
Mn2—O1^xv	2.034 (11)	1.994 (11)	2.074 (10)
Mn2—O1^xvi	1.893 (9)	1.890 (9)	1.898 (9)
Mn2—O1^xvii	2.034 (11)	1.994 (11)	2.074 (10)
Mn2—O1^xviii	1.893 (9)	1.890 (9)	1.898 (9)
Mn2—O2	2.045 (11)	1.990 (10)	2.100 (10)
Mn2—O2^xix	2.045 (11)	1.990 (10)	2.100 (10)
Mn3—O2^xx	1.908 (10)	1.880 (10)	1.935 (10)
Mn3—O2^xv	1.908 (9)	1.880 (8)	1.935 (8)
Mn3—O2^xxi	1.908 (13)	1.880 (12)	1.935 (12)
Mn3—O2^ix	1.908 (10)	1.880 (10)	1.935 (10)
Mn3—O2^x	1.908 (9)	1.880 (8)	1.935 (9)
Mn3—O2^xi	1.908 (13)	1.880 (12)	1.935 (12)
O1—O1^xv	2.723 (13)	2.633 (13)	2.812 (13)
O1—O1^xxii	2.723 (11)	2.633 (11)	2.812 (11)
O1—O1^iv	2.833 (17)	2.794 (17)	2.868 (17)
O1—O1^v	2.833 (15)	2.794 (15)	2.868 (16)
O1—O2	2.802 (11)	2.757 (11)	2.847 (11)
O1—O2^vii	2.802 (11)	2.728 (11)	2.876 (11)
O1—O2^xxii	2.842 (17)	2.755 (16)	2.932 (16)
O1—O2^ix	2.615 (11)	2.579 (12)	2.652 (11)
O1—O2^xxiii	2.772 (18)	2.765 (17)	2.777 (17)
O1—O2^xi	2.926 (13)	2.864 (13)	2.988 (13)
O2—O2^xxiv	2.681 (15)	2.644 (13)	2.718 (13)
O2—O2^xxv	2.681 (19)	2.644 (17)	2.718 (17)
O2—O2^xxiii	2.716 (13)	2.694 (13)	2.736 (13)
O2—O2^xviii	2.715 (11)	2.694 (11)	2.736 (11)

Selected bond lengths (Å) for (t210) top

	Average	Minimum	Maximum
Ca—O1	2.688 (8)	2.594 (8)	2.782 (8)
Ca—O1ⁱ	2.688 (11)	2.594 (11)	2.782 (11)
Ca—O1ⁱⁱ	2.688 (14)	2.594 (13)	2.782 (13)
Ca—O1ⁱⁱⁱ	2.688 (8)	2.594 (8)	2.782 (8)
Ca—O1^iv	2.688 (11)	2.594 (11)	2.782 (11)
Ca—O1^v	2.688 (14)	2.594 (13)	2.782 (13)
Ca—O2^vi	2.577 (13)	2.549 (15)	2.605 (15)
Ca—O2^vii	2.577 (12)	2.549 (14)	2.605 (15)
Ca—O2^viii	2.577 (14)	2.549 (17)	2.605 (17)
Ca—O2^ix	2.577 (13)	2.549 (15)	2.605 (15)
Ca—O2^x	2.577 (12)	2.549 (14)	2.605 (15)
Ca—O2^xi	2.577 (14)	2.549 (17)	2.605 (17)
Mn1—O1^xii	1.915 (12)	1.904 (12)	1.926 (12)
Mn1—O1^xiii	2.717 (14)	2.534 (14)	2.900 (14)
Mn1—O1^xiv	1.915 (12)	1.904 (12)	1.926 (12)
Mn1—O1^iv	2.717 (14)	2.534 (14)	2.900 (14)
Mn1—O2^xii	1.910 (8)	1.879 (8)	1.941 (8)
Mn1—O2^xiii	2.811 (13)	2.763 (14)	2.860 (14)
Mn1—O2^xiv	1.910 (8)	1.879 (8)	1.941 (8)
Mn1—O2^iv	2.811 (13)	2.763 (14)	2.860 (14)
Mn2—O1^xv	2.044 (13)	2.013 (13)	2.078 (12)
Mn2—O1^xvi	1.890 (12)	1.868 (13)	1.910 (13)
Mn2—O1^xvii	2.044 (13)	2.013 (13)	2.078 (12)
Mn2—O1^xviii	1.890 (12)	1.868 (13)	1.910 (13)
Mn2—O2	2.045 (13)	1.985 (12)	2.106 (12)
Mn2—O2^xix	2.045 (13)	1.985 (12)	2.106 (12)
Mn3—O2^xx	1.909 (12)	1.865 (11)	1.955 (11)
Mn3—O2^xv	1.909 (10)	1.865 (9)	1.955 (10)
Mn3—O2^xxi	1.909 (15)	1.865 (14)	1.955 (14)
Mn3—O2^ix	1.909 (12)	1.865 (11)	1.955 (11)
Mn3—O2^x	1.909 (10)	1.865 (9)	1.955 (10)
Mn3—O2^xi	1.909 (15)	1.865 (14)	1.955 (14)
O1—O1^xv	2.732 (16)	2.681 (16)	2.784 (16)
O1—O1^xxii	2.733 (14)	2.681 (14)	2.784 (14)
O1—O1^iv	2.83 (2)	2.81 (2)	2.85 (2)
O1—O1^v	2.834 (19)	2.809 (19)	2.855 (19)
O1—O2	2.796 (14)	2.763 (14)	2.829 (14)
O1—O2^vii	2.804 (15)	2.713 (14)	2.896 (14)
O1—O2^xxii	2.85 (2)	2.755 (18)	2.950 (18)
O1—O2^ix	2.609 (14)	2.545 (14)	2.673 (13)
O1—O2^xxiii	2.77 (2)	2.756 (19)	2.776 (19)
O1—O2^xi	2.930 (15)	2.889 (15)	2.971 (15)
O2—O2^xxiv	2.688 (17)	2.617 (16)	2.757 (16)
O2—O2^xxv	2.69 (2)	2.62 (2)	2.76 (2)
O2—O2^xxiii	2.715 (15)	2.658 (15)	2.771 (15)
O2—O2^xviii	2.714 (14)	2.658 (13)	2.771 (13)

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text