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Observation of a Large Magnetic Anisotropy in the New 2H-Perovskite Related Oxide Ba8CoRh6O21: Magnetic Measurements on Aligned Single Crystals

Authors:

zurLoye, H.-C.; Stitzer, K. E.; Smith, M. D.; El Abed, A.; Darriet, J.

Journal:

Inorganic Chemistry 40 5152-5156 (2001)

DOI:

https://doi.org/10.1021/ic010222d

B-IncStrDB ID: 10102EDs6oy Entry date: 2015-02-19 Last revision: 2022-01-25

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Ba8(Co,Rh)O21Hanno2b

Chemical data

Structural Formula Sum: Ba1.143 Co0.143 Rh0.857 O3 [ Help ]

Crystallographic data and experimental details

a: 10.0431 Å [ Help ]

b: 10.0431 Å [ Help ]

c: 2.5946 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 226.64 Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0 0 0.57143

Number of subsystems: 2 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: 1st subsystem [ Help ]

W matrix:

1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 1.0 0.0
0.0 0.0 0.0 1.0

Subsystem code: 2 [ Help ]

Subsystem description: 2nd subsystem [ Help ]

W matrix:

1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 0.0 1.0
0.0 0.0 1.0 0.0

Z: 3 [ Help ]

Crystal system: trigonal [ Help ]

Superspace group name (ITC): R-3m(00γ)0s [ 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 -x2,-x1,x3,1/2+x4
4 -x1+x2,-x1,x3,x4
5 x1,x1-x2,x3,1/2+x4
6 -x1+x2,x2,x3,1/2+x4
7 -x1,-x2,-x3,-x4
8 x2,-x1+x2,-x3,-x4
9 x2,x1,-x3,1/2-x4
10 x1-x2,x1,-x3,-x4
11 -x1,-x1+x2,-x3,1/2-x4
12 x1-x2,-x2,-x3,1/2-x4
13 2/3+x1,1/3+x2,1/3+x3,x4
14 2/3-x2,1/3+x1-x2,1/3+x3,x4
15 2/3-x2,1/3-x1,1/3+x3,1/2+x4
16 2/3-x1+x2,1/3-x1,1/3+x3,x4
17 2/3+x1,1/3+x1-x2,1/3+x3,1/2+x4
18 2/3-x1+x2,1/3+x2,1/3+x3,1/2+x4
19 2/3-x1,1/3-x2,1/3-x3,-x4
20 2/3+x2,1/3-x1+x2,1/3-x3,-x4
21 2/3+x2,1/3+x1,1/3-x3,1/2-x4
22 2/3+x1-x2,1/3+x1,1/3-x3,-x4
23 2/3-x1,1/3-x1+x2,1/3-x3,1/2-x4
24 2/3+x1-x2,1/3-x2,1/3-x3,1/2-x4
25 1/3+x1,2/3+x2,2/3+x3,x4
26 1/3-x2,2/3+x1-x2,2/3+x3,x4
27 1/3-x2,2/3-x1,2/3+x3,1/2+x4
28 1/3-x1+x2,2/3-x1,2/3+x3,x4
29 1/3+x1,2/3+x1-x2,2/3+x3,1/2+x4
30 1/3-x1+x2,2/3+x2,2/3+x3,1/2+x4
31 1/3-x1,2/3-x2,2/3-x3,-x4
32 1/3+x2,2/3-x1+x2,2/3-x3,-x4
33 1/3+x2,2/3+x1,2/3-x3,1/2-x4
34 1/3+x1-x2,2/3+x1,2/3-x3,-x4
35 1/3-x1,2/3-x1+x2,2/3-x3,1/2-x4
36 1/3+x1-x2,2/3-x2,2/3-x3,1/2-x4

Absorption correction type: none [ Help ]

Minimum transmission factor: 1 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Refinement remarks: WARNING: Sawtooth functions have been extracted from the list of Fourier coefficients. [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol Subsystem x y z Uiso/equiv Symmetry multiplicity Occupancy ADP type
Co1 Co 1 0 0 0 0.0329(14) 3 ? Uani
Rh1 Rh 1 0 0 0 0.00784(19) 3 ? Uani
O1 O 1 0.1545(3) 0.1545(3) 0.5 0.0191(11) 18 1 Uani
Ba1 Ba 2 0.32561(8) 0 0.25 0.0119(3) 18 1 Uani
Ba2 Ba 2 0.34915(16) 0 0.25 0.0059(4) 18 1 Uani

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Co1 Co 0.0007(10) 0.0007(10) 0.097(3) 0.0004(5) 0 0
Rh1 Rh 0.0054(2) 0.0054(2) 0.0128(3) 0.00268(10) 0 0
O1 O 0.0145(12) 0.0145(12) 0.0207(16) 0.0016(14) 0.0015(6) -0.0015(6)
Ba1 Ba 0.0084(3) 0.0187(5) 0.0121(6) 0.0093(2) 0.00625(16) 0.0125(3)
Ba2 Ba 0.0069(5) 0.0062(6) 0.0045(6) 0.0031(3) -0.0011(2) -0.0022(5)

Displacive sawtooth coefficients: [ Help ]

Atom site label Ax Ay Az Center (x0) Width
Co1 0 0 0.005(5) 0.25 0.071428
Rh1 0 0 -0.08046 0 0.428572
O1 0 0 -0.133478 0.25 0.5
Ba1 0 0 -0.002862 0.5 0.20833
Ba2 0 0 -0.003189 0 0.125

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 0.57143
2 0 0 1.14286
3 0 0 1.71429

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

Modulation code Atom site label Displacement axis Wave vector code
Rh1x1 Rh1 x 1
Rh1y1 Rh1 y 1
Rh1z1 Rh1 z 1
Rh1x2 Rh1 x 2
Rh1y2 Rh1 y 2
Rh1z2 Rh1 z 2
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
Ba1x1 Ba1 x 1
Ba1y1 Ba1 y 1
Ba1z1 Ba1 z 1
Ba2x1 Ba2 x 1
Ba2y1 Ba2 y 1
Ba2z1 Ba2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Rh1x1 0 0
Rh1y1 0 0
Rh1z1 0 -0.0052(2)
Rh1x2 0 0
Rh1y2 0 0
Rh1z2 0 -0.0054(3)
O1x1 -0.0006(3) 0.0038(4)
O1y1 0.0006(3) 0.0038(4)
O1z1 0.0055(14) 0
O1x2 0.0006(3) -0.0011(2)
O1y2 0.0006(3) 0.0011(2)
O1z2 0 0.0053(9)
Ba1x1 -0.0018(2) -0.00299(13)
Ba1y1 0 -0.006(2)
Ba1z1 0 -0.0005(3)
Ba2x1 -0.0046(2) -0.00075(18)
Ba2y1 0 -0.0015(3)
Ba2z1 0 0.0024(3)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Rh1U111 Rh1 U11 1
Rh1U221 Rh1 U22 1
Rh1U331 Rh1 U33 1
Rh1U121 Rh1 U12 1
Rh1U131 Rh1 U13 1
Rh1U231 Rh1 U23 1
O1U111 O1 U11 1
O1U221 O1 U22 1
O1U331 O1 U33 1
O1U121 O1 U12 1
O1U131 O1 U13 1
O1U231 O1 U23 1
Ba1U111 Ba1 U11 1
Ba1U221 Ba1 U22 1
Ba1U331 Ba1 U33 1
Ba1U121 Ba1 U12 1
Ba1U131 Ba1 U13 1
Ba1U231 Ba1 U23 1
Ba2U111 Ba2 U11 1
Ba2U221 Ba2 U22 1
Ba2U331 Ba2 U33 1
Ba2U121 Ba2 U12 1
Ba2U131 Ba2 U13 1
Ba2U231 Ba2 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Rh1U111 -0.00337(18) 0
Rh1U221 -0.00337(18) 0
Rh1U331 -0.0115(3) 0
Rh1U121 -0.00169(9) 0
Rh1U131 0 0
Rh1U231 0 0
O1U111 -0.0023(14) -0.0126(13)
O1U221 0.0023(14) -0.0126(13)
O1U331 0 -0.0115(19)
O1U121 0 -0.0024(15)
O1U131 0.0062(10) -0.0018(8)
O1U231 0.0062(10) 0.0018(8)
Ba1U111 -0.0009(7) 0.0018(8)
Ba1U221 -0.0055(13) 0
Ba1U331 -0.0052(6) 0
Ba1U121 -0.0028(6) 0.0018(8)
Ba1U131 -0.0035(3) -0.0012(5)
Ba1U231 -0.0071(7) 0
Ba2U111 -0.0013(9) -0.0003(9)
Ba2U221 -0.0021(14) 0
Ba2U331 -0.0021(11) 0
Ba2U121 -0.001(7) -0.0003(9)
Ba2U131 0.0009(4) -0.0069(7)
Ba2U231 0.0017(8) 0