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Multiple Twinning As a Structure Directing Mechanism in Layered Rock-Salt-Type Oxides: NaMnO2 Polymorphism, Redox Potentials, and Magnetism

Authors:

Abakumov, Artem M.; Tsirlin, Alexander A.; Bakaimi, Ioanna; Van Tendeloo, Gustaaf; Lappas, Alexandros

Journal:

Chemistry of Materials 26 3306-3315 (2014)

DOI:

https://dx.doi.org/10.1021/cm5011696

B-IncStrDB ID: GkDyhaUm5jB Entry date: 2022-01-05 Last revision: 2022-01-05

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Chemical data

Structural Formula Sum: Mn1 Na1 O2 [ Help ]

Formula weight: 109.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X2/m(α0γ)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,x2,-x3,-x4
3 -x1,-x2,-x3,-x4
4 x1,-x2,x3,x4
5 x1+1/2,x2+1/2,x3+1/2,x4+1/2
6 -x1+1/2,x2+1/2,-x3+1/2,-x4+1/2
7 -x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2
8 x1+1/2,-x2+1/2,x3+1/2,x4+1/2

a: 3.15603(9) Å [ Help ]

b: 2.85523(10) Å [ Help ]

c: 4.7799(2) Å [ Help ]

α: 90 ° [ Help ]

β: 91.4521 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 43.059(3) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.500000 0.000000 0.500000

Z: 2 [ Help ]

Cell measurement temperature: 293 K [ Help ]

Refinement details

R(obs): 0.0214 [ Help ]

wR(obs): 0.0221 [ Help ]

R(all): 0.0228 [ Help ]

wR(all): 0.0222 [ Help ]

S(all): 1.38 [ Help ]

Nb. of parameters: 23 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.4475 [ Help ]

Δ/σ(mean): 0.1262 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Na Na 0 0 0 Uiso 0.0117(7) 2 1 d . . .
Mn Mn 0 0 0 Uiso 0.0059(6) 2 1 d . . .
O O 0 0 0.5 Uiso 0.0026(4) 2 1 d . . .

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

Wave vector code q_1
1 1

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

Modulation code Atom site label Displacement axis Wave vector code
Ox1 O x 1
Oy1 O y 1
Oz1 O z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ox1 0 0
Oy1 0 0
Oz1 0 0.0243

Displacive sawtooth coefficients: [ Help ]

Atom site label Ax Ay Az Center (x0) Width
Na -0.044 0 0 0 0.5
Mn -0.1028 0.019 0 0.5 0.5
O -0.1751 0.0024(8) -0.0449(5) 0 1