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Structure of the incommensurately modulated ε phase of the layered perovskite [NH3(C3H7)]2MnCl4 (PAMC) at 130K

Authors:

Steurer, W.; Depmeier, W.

Journal:

Acta Cryst. B 45 555-562 (1989)

DOI:

https://doi.org/10.1107/S0108768189006646

B-IncStrDB ID: 72EoWdCK Entry date: 2010-11-08 Last revision: 2021-12-30

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MnCl4

Chemical data

Structural Formula Sum: C6 H20 Cl4 Mn1 N2 [ Help ]

Formula weight: 317 Da [ Help ]

Crystallographic data and experimental details

a: 7.436(4) Å [ Help ]

b: 7.130(6) Å [ Help ]

c: 25.438(12) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1348.7(2) Å3 [ Help ]

Z: 4 [ Help ]

μ: 1.736 mm-1 [ Help ]

Cell measurement temperature: 130 K [ Help ]

Crystal system: orthorhombic [ Help ]

Superspace group name (WJJ): P:A b m a:s -1 1 [ Help ]

Superspace group name: Aema(0β0)s00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 1/2-x1,x2,1/2+x3,1/2+x4
3 1/2+x1,x2,1/2-x3,x4
4 -x1,x2,-x3,1/2+x4
5 -x1,-x2,-x3,-x4
6 1/2+x1,-x2,1/2-x3,1/2-x4
7 1/2-x1,-x2,1/2+x3,-x4
8 x1,-x2,x3,1/2-x4
9 x1,1/2+x2,1/2+x3,x4
10 1/2-x1,1/2+x2,x3,1/2+x4
11 1/2+x1,1/2+x2,-x3,x4
12 -x1,1/2+x2,1/2-x3,1/2+x4
13 -x1,1/2-x2,1/2-x3,-x4
14 1/2+x1,1/2-x2,-x3,1/2-x4
15 1/2-x1,1/2-x2,x3,-x4
16 x1,1/2-x2,1/2+x3,1/2-x4

Space group name (H-M): A b m a [ Help ]

Symmetry operations of the space group: [ Help ]

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

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0 0.363(2) 0

Refinement details

Modulation functions description: Displacive modulation:Fourier series. 1st-order harmonics. Modulation of temperature factors:Fourier series. 1st-order harmonics. [ Help ]

Structure factors calc. details: Gaussian integration [ Help ]

Total nb. of reflections: 1747 [ Help ]

R(all): 0.056 [ Help ]

wR(all): 0.050 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol Symmetry multiplicity Occupancy x y z Uiso/equiv ADP type
Mn Mn 4 1 0 0 0 ? Uani
Cl1 Cl 8 1 0.75 0.75 0.5103(1) ? Uani
Cl2 Cl 8 1 0.0472(1) 0 0.0963(1) ? Uani
N N 16 0.5 -0.0242(5) -0.0101(15) 0.4143(1) ? Uani
C1 C 16 0.5 0.0744(7) 0.0310(13) 0.3660(1) ? Uani
C2 C 16 0.5 -0.0149(7) -0.0358(19) 0.3175(1) ? Uani
C3 C 16 0.5 0.0933(7) -0.0114(28) 0.2686(1) ? Uani

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

Wave vector code q_x q_y q_z
1 0 0.363 0

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

Modulation code Atom site label Displacement axis Wave vector code
Mnx1 Mn x 1
Mnz1 Mn z 1
Cl1x1 Cl1 x 1
Cl1y1 Cl1 y 1
Cl1z1 Cl1 z 1
Cl2x1 Cl2 x 1
Cl2y1 Cl2 y 1
Cl2z1 Cl2 z 1
Nx1 N x 1
Ny1 N y 1
Nz1 N z 1
C1x1 C1 x 1
C1y1 C1 y 1
C1z1 C1 z 1
C2x1 C2 x 1
C2y1 C2 y 1
C2z1 C2 z 1
C3x1 C3 x 1
C3y1 C3 y 1
C3z1 C3 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Mnx1 0 0.0007(1)
Mnz1 0 -0.0036(1)
Cl1x1 0 -0.0014(1)
Cl1y1 0 -0.0016(1)
Cl1z1 0.0050(1) 0
Cl2x1 0 -0.0028(1)
Cl2y1 -0.0277(1) 0
Cl2z1 0 -0.0034(1)
Nx1 -0.0004(33) 0.0024(5)
Ny1 -0.0194(7) 0.0181(25)
Nz1 -0.0059(6) 0.0008(1)
C1x1 0.0091(27) 0.0053(6)
C1y1 0.0107(12) -0.0080(12)
C1z1 -0.0028(5) -0.0001(1)
C2x1 0.0009(26) -0.0310(8)
C2y1 -0.0256(15) 0.0361(20)
C2z1 0.0031(6) 0.0004(1)
C3x1 -0.0160(37) -0.0303(10)
C3y1 -0.0018(11) -0.0060(34)
C3z1 0.0015(8) -0.0016(2)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
MnU231 Mn U23 1
MnU121 Mn U12 1
Cl1U231 Cl1 U23 1
Cl1U131 Cl1 U13 1
Cl2U111 Cl2 U11 1
Cl2U221 Cl2 U22 1
Cl2U331 Cl2 U33 1
Cl2U231 Cl2 U23 1
Cl2U131 Cl2 U13 1
Cl2U121 Cl2 U12 1
NU111 N U11 1
NU221 N U22 1
NU331 N U33 1
NU231 N U23 1
NU131 N U13 1
NU121 N U12 1
C1U111 C1 U11 1
C1U221 C1 U22 1
C1U331 C1 U33 1
C1U231 C1 U23 1
C1U131 C1 U13 1
C1U121 C1 U12 1
C2U111 C2 U11 1
C2U221 C2 U22 1
C2U331 C2 U33 1
C2U231 C2 U23 1
C2U131 C2 U13 1
C2U121 C2 U12 1
C3U111 C3 U11 1
C3U221 C3 U22 1
C3U331 C3 U33 1
C3U231 C3 U23 1
C3U131 C3 U13 1
C3U121 C3 U12 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
MnU231 0.000(1) 0
MnU121 0.000(1) 0
Cl1U231 0 0.000(1)
Cl1U131 0 0.000(1)
Cl2U111 0 0.000(1)
Cl2U221 0 -0.007(1)
Cl2U331 0 0.000(1)
Cl2U231 0.000(1) 0
Cl2U131 0 0.000(1)
Cl2U121 0.000(1) 0
NU111 0.006(8) 0.000(2)
NU221 0.048(6) 0.026(6)
NU331 0.006(3) 0.003(1)
NU231 -0.003(1) 0.011(3)
NU131 0.000(1) 0.000(1)
NU121 -0.002(1) -0.007(3)
C1U111 -0.019(10) -0.003(1)
C1U221 -0.024(7) -0.007(6)
C1U331 -0.036(7) 0.000(1)
C1U231 0.009(2) 0.000(1)
C1U131 0.000(3) 0.000(1)
C1U121 -0.016(4) 0.003(1)
C2U111 -0.015(12) -0.015(4)
C2U221 -0.081(21) 0.024(7)
C2U331 -0.013(7) 0.000(1)
C2U231 0.001(3) 0.001(2)
C2U131 -0.002(3) 0.000(1)
C2U121 0.008(5) -0.001(3)
C3U111 0.017(11) -0.039(7)
C3U221 -0.019(12) -0.020(9)
C3U331 0.029(7) 0.000(3)
C3U231 0.004(1) -0.009(3)
C3U131 0.002(3) 0.000(1)

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Mn Mn 0.014(1) 0.024(1) 0.036(1) 0 ? 0
Cl1 Cl 0.018(1) 0.027(1) 0.045(1) 0.002(1) 0 0
Cl2 Cl 0.020(1) 0.044(1) 0.036(1) 0 0.000(1) 0
N N 0.020(2) 0.053(4) 0.022(1) -0.003(1) 0.000(1) -0.001(1)
C1 C 0.029(3) 0.035(7) 0.042(1) 0.003(1) 0.002(1) -0.001(1)
C2 C 0.041(3) 0.111(11) 0.036(1) -0.019(3) 0.000(1) 0.000(2)
C3 C 0.049(4) 0.065(6) 0.045(1) 0.001(4) 0.004(1) 0.009(2)