Open with JSmol

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

Authors:

Slawinski, Wojciech; Przenioslo, Radoslaw; Sosnowska, Izabela; Bieringer, Mario; Margiolaki, Irene; Suard, Emmanuelle

Journal:

Acta Crystallographica, Section B 65 535-542 (2009)

DOI:

https://doi.org/10.1107/S0108768109025300

B-IncStrDB ID: CQzINIs52eh Entry date: 2022-01-23 Last revision: 2022-01-23

Download CIF
Open in JSmol

t010

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.44304(1) Å [ Help ]

b: 10.44304(1) Å [ Help ]

c: 6.343439(5) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.1137(7) Å3 [ Help ]

Z: 3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.9203(1)

μ: 2.155 mm-1 [ Help ]

Refinement details

Nb. of parameters: 75 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.1923 [ Help ]

Δ/σ(mean): 0.0062 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca 0 0 0 0.0058(3) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00377(5) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00377(5) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.00377(5) Uiso d . 1 . .
O O1 0.2231(2) 0.2742(2) 0.0817(3) 0.00525(19) Uiso d . 1 . .
O O2 0.3416(2) 0.52176(19) 0.3415(3) 0.00525(19) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.9203

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Cax1 Ca x 1
Cay1 Ca y 1
Caz1 Ca z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cax1 0 0
Cay1 0 0
Caz1 0 -0.0090(9)
Mn1x1 0 0.01062(17)
Mn1y1 0 -0.0039(2)
Mn1z1 0 0.0085(3)
Mn2x1 0 0.00634(14)
Mn2y1 0 0.00431(18)
Mn2z1 0 -0.0025(3)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 0.0069(6)
O1x1 0.0033(5) 0.0064(5)
O1y1 -0.0040(5) 0.0079(5)
O1z1 -0.0004(9) 0.0004(8)
O2x1 -0.0005(7) 0.0072(5)
O2y1 0.0001(6) 0.0008(5)
O2z1 -0.0096(8) 0.0076(8)

t020

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.442860(10) Å [ Help ]

b: 10.442860(10) Å [ Help ]

c: 6.343505(6) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.0993 Å3 [ Help ]

Z: 18 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.92088

μ: 12.931 mm-1 [ Help ]

Refinement details

Nb. of parameters: 80 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.0527 [ Help ]

Δ/σ(mean): 0.0025 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca 0 0 0 0.0034(4) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00147(7) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00147(7) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.00147(7) Uiso d . 1 . .
O O1 0.2234(3) 0.2746(2) 0.0817(3) 0.0015(2) Uiso d . 1 . .
O O2 0.3419(2) 0.5222(2) 0.3417(3) 0.0015(2) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.92088

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Cax1 Ca x 1
Cay1 Ca y 1
Caz1 Ca z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cax1 0 0
Cay1 0 0
Caz1 0 -0.0108(10)
Mn1x1 0 0.0108(2)
Mn1y1 0 -0.0041(3)
Mn1z1 0 0.0086(4)
Mn2x1 0 0.00644(18)
Mn2y1 0 0.0042(2)
Mn2z1 0 -0.0020(4)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 0.0067(7)
O1x1 0.0028(6) 0.0082(6)
O1y1 -0.0041(6) 0.0101(6)
O1z1 0.0018(11) -0.0003(10)
O2x1 -0.0003(8) 0.0064(6)
O2y1 -0.0004(7) -0.0005(6)
O2z1 -0.0102(9) 0.0072(10)

t030

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.442820(10) Å [ Help ]

b: 10.442820(10) Å [ Help ]

c: 6.343687(6) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.1119 Å3 [ Help ]

Z: 18 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.92118

μ: 12.931 mm-1 [ Help ]

Refinement details

Nb. of parameters: 56 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.1693 [ Help ]

Δ/σ(mean): 0.0597 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca1 0 0 0 0.0038(4) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00157(7) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00157(7) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.00157(7) Uiso d . 1 . .
O O1 0.2231(3) 0.2744(3) 0.0814(3) 0.0016(3) Uiso d . 1 . .
O O2 0.3417(3) 0.5220(2) 0.3410(4) 0.0016(3) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.92118

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ca1x1 0 0
Ca1y1 0 0
Ca1z1 0 0.0144(11)
Mn1x1 0 0.0129(2)
Mn1y1 0 -0.0017(3)
Mn1z1 0 0.0038(4)
Mn2x1 0 0.0056(2)
Mn2y1 0 0.0059(3)
Mn2z1 0 0.0028(4)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 -0.0107(8)
O1x1 0.0005(7) 0.0077(6)
O1y1 -0.0074(7) 0.0095(6)
O1z1 0.0029(11) -0.0090(9)
O2x1 -0.0033(8) 0.0064(6)
O2y1 0.0005(7) -0.0011(6)
O2z1 -0.0065(10) 0.0089(10)

t045

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.442830(10) Å [ Help ]

b: 10.442830(10) Å [ Help ]

c: 6.343952(7) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.1381 Å3 [ Help ]

Z: 18 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.92118

μ: 12.931 mm-1 [ Help ]

Refinement details

Nb. of parameters: 57 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 9.7045 [ Help ]

Δ/σ(mean): 0.4800 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca 0 0 0 0.0042(4) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00118(8) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00118(8) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.00118(8) Uiso d . 1 . .
O O1 0.2233(3) 0.2747(3) 0.0817(4) 0.0017(3) Uiso d . 1 . .
O O2 0.3418(3) 0.5222(2) 0.3414(4) 0.0017(3) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.92118

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Cax1 Ca x 1
Cay1 Ca y 1
Caz1 Ca z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cax1 0 0
Cay1 0 0
Caz1 0 -0.0114(12)
Mn1x1 0 0.0115(2)
Mn1y1 0 -0.0042(3)
Mn1z1 0 0.0092(4)
Mn2x1 0 0.0067(2)
Mn2y1 0 0.0046(3)
Mn2z1 0 -0.0025(5)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 0.0093(8)
O1x1 0.0022(7) 0.0078(6)
O1y1 -0.0049(7) 0.0099(6)
O1z1 0.0037(12) -0.0009(11)
O2x1 -0.0014(9) 0.0066(7)
O2y1 -0.0012(8) 0.0015(7)
O2z1 -0.0096(11) 0.0073(11)

t050

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.442880(10) Å [ Help ]

b: 10.442880(10) Å [ Help ]

c: 6.343851(7) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.1343 Å3 [ Help ]

Z: 18 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.92126

μ: 12.931 mm-1 [ Help ]

Refinement details

Nb. of parameters: 62 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.1045 [ Help ]

Δ/σ(mean): 0.0067 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca1 0 0 0 0.0047(4) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00121(14) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00165(13) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.0017(3) Uiso d . 1 . .
O O1 0.2232(3) 0.2749(3) 0.0816(4) 0.0028(4) Uiso d . 1 . .
O O2 0.3422(3) 0.5222(2) 0.3415(4) 0.0016(5) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.92126

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ca1x1 0 0
Ca1y1 0 0
Ca1z1 0 -0.0103(12)
Mn1x1 0 0.0111(2)
Mn1y1 0 -0.0043(3)
Mn1z1 0 0.0094(4)
Mn2x1 0 0.0066(2)
Mn2y1 0 0.0045(2)
Mn2z1 0 -0.0024(5)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 0.0073(8)
O1x1 0.0030(7) 0.0087(6)
O1y1 -0.0042(7) 0.0097(6)
O1z1 0.0016(12) 0.0007(11)
O2x1 -0.0020(9) 0.0070(6)
O2y1 -0.0018(8) 0.0002(7)
O2z1 -0.0108(10) 0.0064(11)

t070

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.443630(10) Å [ Help ]

b: 10.443630(10) Å [ Help ]

c: 6.343540(7) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.1910 Å3 [ Help ]

Z: 18 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.92131

μ: 13.173 mm-1 [ Help ]

Refinement details

Nb. of parameters: 61 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.1440 [ Help ]

Δ/σ(mean): 0.0113 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca 0 0 0 0.0053(4) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00099(14) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00118(13) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.0012(3) Uiso d . 1 . .
O O1 0.2235(3) 0.2744(3) 0.0821(4) 0.0021(4) Uiso d . 1 . .
O O2 0.3416(3) 0.5221(2) 0.3414(4) 0.0010(5) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.92131

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Cax1 Ca x 1
Cay1 Ca y 1
Caz1 Ca z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cax1 0 0
Cay1 0 0
Caz1 0 -0.0091(13)
Mn1x1 0 0.0106(2)
Mn1y1 0 -0.0047(3)
Mn1z1 0 0.0093(4)
Mn2x1 0 0.0063(2)
Mn2y1 0 0.0043(3)
Mn2z1 0 -0.0021(5)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 0.0075(9)
O1x1 0.0022(7) 0.0073(7)
O1y1 -0.0039(7) 0.0089(7)
O1z1 0.0036(12) -0.0009(11)
O2x1 -0.0026(9) 0.0053(7)
O2y1 -0.0003(8) -0.0003(7)
O2z1 -0.0085(11) 0.0070(11)

t090

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.444650(10) Å [ Help ]

b: 10.444650(10) Å [ Help ]

c: 6.342964(7) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.2536 Å3 [ Help ]

Z: 18 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.92145

μ: 12.928 mm-1 [ Help ]

Refinement details

Nb. of parameters: 58 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 1.4336 [ Help ]

Δ/σ(mean): 0.1138 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca 0 0 0 0.0053(4) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00162(14) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00153(13) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.0014(3) Uiso d . 1 . .
O O1 0.2235(3) 0.2742(3) 0.0820(4) 0.0027(4) Uiso d . 1 . .
O O2 0.3415(3) 0.5220(2) 0.3414(4) 0.0009(4) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.92145

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Cax1 Ca x 1
Cay1 Ca y 1
Caz1 Ca z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cax1 0 0
Cay1 0 0
Caz1 0 -0.0090(14)
Mn1x1 0 0.0106(3)
Mn1y1 0 -0.0039(4)
Mn1z1 0 0.0086(4)
Mn2x1 0 0.0062(2)
Mn2y1 0 0.0041(3)
Mn2z1 0 -0.0019(5)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 0.0078(10)
O1x1 0.0020(7) 0.0077(7)
O1y1 -0.0034(7) 0.0085(7)
O1z1 0.0033(12) 0.0043(11)
O2x1 -0.0028(9) 0.0056(7)
O2y1 -0.0010(8) 0.0002(7)
O2z1 -0.0069(11) 0.0061(11)

t100

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.445240(10) Å [ Help ]

b: 10.445240(10) Å [ Help ]

c: 6.342824(9) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.3081 Å3 [ Help ]

Z: 18 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.92148

μ: 12.927 mm-1 [ Help ]

Refinement details

Nb. of parameters: 62 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 29.2417 [ Help ]

Δ/σ(mean): 3.1659 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca1 0 0 0 0.0072(5) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00480(18) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00424(17) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.0044(4) Uiso d . 1 . .
O O1 0.2240(4) 0.2739(4) 0.0808(5) 0.0053(6) Uiso d . 1 . .
O O2 0.3416(4) 0.5228(3) 0.3422(5) 0.0048(6) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.92148

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ca1x1 0 0
Ca1y1 0 0
Ca1z1 0 -0.0030(16)
Mn1x1 0 0.0088(3)
Mn1y1 0 -0.0035(4)
Mn1z1 0 0.0057(5)
Mn2x1 0 0.0054(3)
Mn2y1 0 0.0040(3)
Mn2z1 0 -0.0003(6)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 0.0030(12)
O1x1 0.0028(9) 0.0082(9)
O1y1 -0.0018(9) 0.0080(9)
O1z1 0.0010(14) -0.0016(12)
O2x1 0.0008(12) 0.0062(9)
O2y1 0.0005(10) 0.0014(9)
O2z1 -0.0064(13) 0.0034(13)

t150

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.447950(10) Å [ Help ]

b: 10.447950(10) Å [ Help ]

c: 6.342217(8) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.5617 Å3 [ Help ]

Z: 18 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.92066

μ: 2.154 mm-1 [ Help ]

Refinement details

Nb. of parameters: 58 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 30.1783 [ Help ]

Δ/σ(mean): 3.6982 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca1 0 0 0 0.0083(5) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00493(17) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00441(15) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.0042(3) Uiso d . 1 . .
O O1 0.2234(3) 0.2741(3) 0.0807(4) 0.0057(5) Uiso d . 1 . .
O O2 0.3420(3) 0.5227(3) 0.3417(4) 0.0040(5) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.92066

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ca1x1 0 0
Ca1y1 0 0
Ca1z1 0 -0.0064(16)
Mn1x1 0 0.0082(3)
Mn1y1 0 -0.0037(4)
Mn1z1 0 0.0065(5)
Mn2x1 0 0.0047(2)
Mn2y1 0 0.0037(3)
Mn2z1 0 -0.0018(6)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 0.0050(12)
O1x1 0.0014(8) 0.0065(7)
O1y1 -0.0037(7) 0.0063(7)
O1z1 0.0030(14) 0.0000(12)
O2x1 -0.0018(10) 0.0048(7)
O2y1 -0.0014(9) -0.0002(7)
O2z1 -0.0077(13) 0.0038(13)

t180

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.449860(10) Å [ Help ]

b: 10.449860(10) Å [ Help ]

c: 6.341964(7) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.7570 Å3 [ Help ]

Z: 18 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.91909

μ: 12.917 mm-1 [ Help ]

Refinement details

Nb. of parameters: 62 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.2692 [ Help ]

Δ/σ(mean): 0.0134 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca1 0 0 0 0.0075(5) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00392(16) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00276(14) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.0027(3) Uiso d . 1 . .
O O1 0.2230(3) 0.2744(3) 0.0813(4) 0.0051(5) Uiso d . 1 . .
O O2 0.3411(3) 0.5220(3) 0.3409(4) 0.0036(5) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.91909

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ca1x1 0 0
Ca1y1 0 0
Ca1z1 0 -0.0063(17)
Mn1x1 0 0.0081(3)
Mn1y1 0 -0.0035(4)
Mn1z1 0 0.0070(5)
Mn2x1 0 0.0043(3)
Mn2y1 0 0.0036(3)
Mn2z1 0 -0.0017(6)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 0.0047(12)
O1x1 0.0007(10) 0.0068(9)
O1y1 -0.0032(9) 0.0070(9)
O1z1 0.0025(16) 0.0008(14)
O2x1 -0.0043(11) 0.0022(9)
O2y1 -0.0025(10) -0.0013(9)
O2z1 -0.0050(14) 0.0019(14)

t210

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3(00γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
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

a: 10.451980(10) Å [ Help ]

b: 10.451980(10) Å [ Help ]

c: 6.341717(8) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 599.9770 Å3 [ Help ]

Z: 18 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.00000 0.91729

μ: 12.912 mm-1 [ Help ]

Refinement details

Nb. of parameters: 59 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.1857 [ Help ]

Δ/σ(mean): 0.0318 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca 0 0 0 0.0089(5) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00439(17) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00312(15) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.0034(3) Uiso d . 1 . .
O O1 0.2229(3) 0.2743(3) 0.0813(4) 0.0054(5) Uiso d . 1 . .
O O2 0.3412(3) 0.5221(3) 0.3412(4) 0.0027(5) Uiso d . 1 . .

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_z
1 0.00000 0.91729

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Cax1 Ca x 1
Cay1 Ca y 1
Caz1 Ca z 1
Mn1x1 Mn1 x 1
Mn1y1 Mn1 y 1
Mn1z1 Mn1 z 1
Mn2x1 Mn2 x 1
Mn2y1 Mn2 y 1
Mn2z1 Mn2 z 1
Mn3x1 Mn3 x 1
Mn3y1 Mn3 y 1
Mn3z1 Mn3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cax1 0 0
Cay1 0 0
Caz1 0 -0.002(2)
Mn1x1 0 0.0067(4)
Mn1y1 0 -0.0033(5)
Mn1z1 0 0.0058(6)
Mn2x1 0 0.0038(3)
Mn2y1 0 0.0031(4)
Mn2z1 0 -0.0005(7)
Mn3x1 0 0
Mn3y1 0 0
Mn3z1 0 0.0039(14)
O1x1 0.0003(11) 0.0067(9)
O1y1 -0.0010(10) 0.0073(10)
O1z1 -0.0013(18) 0.0009(15)
O2x1 -0.0035(12) 0.0034(9)
O2y1 -0.0032(11) -0.0025(10)
O2z1 -0.0048(16) 0.0055(15)

t250

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Space group name (H-M): R -3 [ Help ]

Space group name (Hall): -R 3 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x+2/3,-y+1/3,-z+1/3
11 y+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,x+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -x+1/3,-y+2/3,-z+2/3
17 y+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,x+2/3,-z+2/3

a: 10.455160(10) Å [ Help ]

b: 10.455160(10) Å [ Help ]

c: 6.341260(7) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 600.2989 Å3 [ Help ]

Z: 18 [ Help ]

μ: 12.897 mm-1 [ Help ]

Refinement details

Nb. of parameters: 26 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 2.1031 [ Help ]

Δ/σ(mean): 0.3041 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca1 0 0 0 0.0098(5) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00772(15) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00530(14) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.0053(3) Uiso d . 1 . .
O O1 0.2237(3) 0.2734(3) 0.0805(4) 0.0068(4) Uiso d . 1 . .
O O2 0.3419(3) 0.5225(3) 0.3419(4) 0.0050(4) Uiso d . 1 . .

t293

Chemical data

Structural Formula Sum: Ca1 Mn7 O12 [ Help ]

Formula weight: 616.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Space group name (H-M): R -3 [ Help ]

Space group name (Hall): -R 3 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x+2/3,-y+1/3,-z+1/3
11 y+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,x+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -x+1/3,-y+2/3,-z+2/3
17 y+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,x+2/3,-z+2/3

a: 10.457920(10) Å [ Help ]

b: 10.457920(10) Å [ Help ]

c: 6.341941(7) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 600.6804 Å3 [ Help ]

Z: 18 [ Help ]

μ: 12.897 mm-1 [ Help ]

Refinement details

Nb. of parameters: 26 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 2.1031 [ Help ]

Δ/σ(mean): 0.3041 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca 0 0 0 0.0093(5) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00629(15) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00376(15) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.0035(3) Uiso d . 1 . .
O O1 0.2231(3) 0.2739(3) 0.0810(4) 0.0063(5) Uiso d . 1 . .
O O2 0.3414(3) 0.5216(3) 0.3411(4) 0.0057(5) Uiso d . 1 . .