Determination of the modulated structure of the misfit layer compound (LaS)1.196VS2
Authors:Cario, Laurent; Meerschaut, Alain; Corraze, Benoit; Chauvet, Olivier
Journal:Materials Research Bulletin 40 125-133 (2005)
DOI:https://doi.org/10.1016/j.materresbull.2004.09.002
B-IncStrDB ID: MD0YaxW67fW Entry date: 2022-01-03 Last revision: 2022-01-03
LaS-VS
Chemical data
Structural Formula Sum: La1.196 S3.196 V [ Help ]
Formula weight: 319.1 Da [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Superspace group name: X-1(αβγ) [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,-x2,-x3,-x4 |
| 3 | x1+1/2,x2+1/2,x3,x4+1/2 |
| 4 | -x1+1/2,-x2+1/2,-x3,-x4+1/2 |
a: 3.410(1) Å [ Help ]
b: 5.845(1) Å [ Help ]
c: 11.191(2) Å [ Help ]
α: 95.15(4) ° [ Help ]
β: 84.79(2) ° [ Help ]
γ: 89.98(2) ° [ Help ]
Volume: 221.2(1) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.5978(4) | -0.002(1) | 0.004(2) |
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:
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 1.0 | 0.0 | 0.0 | 0.0 |
Z: 1 [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 147.45 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 1567 [ Help ]
Nb. of observed reflections: 1140 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0536 [ Help ]
wR(obs): 0.0870 [ Help ]
R(all): 0.0695 [ Help ]
wR(all): 0.0888 [ Help ]
S(all): 1.99 [ Help ]
S(obs): 2.72 [ Help ]
Nb. of parameters: 79 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0009F2) [ Help ]
Δρ(max): 3.2 e_Å-3 [ Help ]
Δρ(min): -1.8 e_Å-3 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Subsystem | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy |
|---|---|---|---|---|---|---|---|---|---|
| V | V | 1 | 0.25 | 0.25 | 0.5 | Uani | 0.0158(7) | 2 | 1 |
| S1 | S | 1 | 0.2847(5) | 0.5618(3) | 0.3735(2) | Uiso | 0.0094(6) | 4 | 1 |
| La | La | 2 | -0.0299(1) | 0.2772(1) | 0.1636(1) | Uani | 0.0091(3) | 4 | 1 |
| S2 | S | 2 | -0.0189(5) | 0.7671(5) | 0.1013(2) | Uiso | 0.0072(7) | 4 | 1 |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| V | 0.0250(14) | 0.0108(13) | 0.0122(11) | 0.0032(8) | -0.0023(8) | 0.0031(8) |
| La | 0.0073(6) | 0.0085(6) | 0.0116(5) | 0.0004(4) | -0.0010(3) | 0.0014(3) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 0.5978 |
| -0.002 | 0.004 |
| 2 | 1.1956 |
| -0.004 | 0.008 |
| 3 | 1.7934 |
| -0.006 | 0.012 |
| 4 | 2.3912 |
| -0.008 | 0.016 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Vx1 | V | x | 1 |
| Vy1 | V | y | 1 |
| Vz1 | V | z | 1 |
| Vx2 | V | x | 2 |
| Vy2 | V | y | 2 |
| Vz2 | V | z | 2 |
| S1x1 | S1 | x | 1 |
| S1y1 | S1 | y | 1 |
| S1z1 | S1 | z | 1 |
| S1x2 | S1 | x | 2 |
| S1y2 | S1 | y | 2 |
| S1z2 | S1 | z | 2 |
| lax1 | La | x | 1 |
| lay1 | La | y | 1 |
| laz1 | La | z | 1 |
| lax2 | La | x | 2 |
| lay2 | La | y | 2 |
| laz2 | La | z | 2 |
| lax3 | La | x | 3 |
| lay3 | La | y | 3 |
| laz3 | La | z | 3 |
| lax4 | La | x | 4 |
| lay4 | La | y | 4 |
| laz4 | La | z | 4 |
| S2x1 | S2 | x | 1 |
| S2y1 | S2 | y | 1 |
| S2z1 | S2 | z | 1 |
| S2x2 | S2 | x | 2 |
| S2y2 | S2 | y | 2 |
| S2z2 | S2 | z | 2 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Vx1 | -0.0029(11) | 0 |
| Vy1 | -0.0023(6) | 0 |
| Vz1 | 0.0011(3) | 0 |
| Vx2 | 0 | -0.0117(12) |
| Vy2 | 0 | 0.0290(7) |
| Vz2 | 0 | -0.0020(3) |
| S1x1 | -0.0041(10) | -0.0023(9) |
| S1y1 | 0.0014(6) | -0.0021(6) |
| S1z1 | 0.0011(3) | 0.0004(3) |
| S1x2 | 0.0049(11) | 0.0123(10) |
| S1y2 | -0.0008(6) | 0.0016(6) |
| S1z2 | 0.0048(3) | -0.0079(3) |
| lax1 | 0.0005(3) | 0.0000(2) |
| lay1 | 0.0061(2) | -0.01271(18) |
| laz1 | 0.00161(13) | 0.00005(11) |
| lax2 | -0.0082(2) | 0.0034(2) |
| lay2 | 0.0016(3) | -0.0001(3) |
| laz2 | -0.00176(13) | -0.00321(12) |
| lax3 | -0.0124(11) | -0.0098(8) |
| lay3 | 0.0020(11) | -0.0026(9) |
| laz3 | 0.0024(4) | -0.0007(4) |
| lax4 | 0.0008(4) | 0.0047(3) |
| lay4 | -0.0002(6) | -0.0008(7) |
| laz4 | 0.0044(2) | -0.0014(3) |
| S2x1 | 0.0012(8) | -0.0019(9) |
| S2y1 | 0.0023(7) | -0.0049(7) |
| S2z1 | -0.0005(4) | 0.0003(4) |
| S2x2 | 0.0017(8) | 0.0001(8) |
| S2y2 | 0.0012(11) | 0.0043(11) |
| S2z2 | -0.0006(5) | -0.0026(4) |