Nb-Nb Interactions Define the Charge Density Wave Structure of 2H-NbSe2
Authors:Kanatzidis, Mercouri G.; Malliakas, Christos D.
Journal:Journal of the American Chemical Society 135 1719-1722 (2013)
DOI:https://dx.doi.org/10.1021/ja3120554
B-IncStrDB ID: tkVfTJNy73n Entry date: 2022-01-07 Last revision: 2022-01-07
I
Chemical data
Structural Formula Sum: Nb1 Se2 [ Help ]
Formula weight: 250.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: hexagonal [ Help ]
Space group name (H-M): P 63/m [ Help ]
Superspace group name: P63/m(α00)(0β0) [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4,x5 |
| 2 | -x2,x1-x2,x3,-x5,x4-x5 |
| 3 | -x1+x2,-x1,x3,-x4+x5,-x4 |
| 4 | -x1,-x2,x3+1/2,-x4,-x5 |
| 5 | x2,-x1+x2,x3+1/2,x5,-x4+x5 |
| 6 | x1-x2,x1,x3+1/2,x4-x5,x4 |
| 7 | -x1,-x2,-x3,-x4,-x5 |
| 8 | x2,-x1+x2,-x3,x5,-x4+x5 |
| 9 | x1-x2,x1,-x3,x4-x5,x4 |
| 10 | x1,x2,-x3+1/2,x4,x5 |
| 11 | -x2,x1-x2,-x3+1/2,-x5,x4-x5 |
| 12 | -x1+x2,-x1,-x3+1/2,-x4+x5,-x4 |
a: 3.4583(4) Å [ Help ]
b: 3.4583(4) Å [ Help ]
c: 12.5425(16) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 129.91(3) Å3 [ Help ]
Modulation dimension: 2 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.333333 | 0.000000 | 0.000000 |
| 2 | 0.000000 | 0.333333 | 0.000000 |
Z: 2 [ Help ]
Cell measurement temperature: 15(3) K [ Help ]
μ: 13.068 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: Jana2006 (Petricek, Dusek & Palatinus, 2000) [ Help ]
Minimum transmission factor: 0.0991 [ Help ]
Maximum transmission factor: 0.203 [ Help ]
Refinement details
Total nb. of reflections: 5401 [ Help ]
Nb. of observed reflections: 2308 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0537 [ Help ]
wR(obs): 0.0779 [ Help ]
R(all): 0.1199 [ Help ]
wR(all): 0.0929 [ Help ]
S(all): 1.96 [ Help ]
S(obs): 2.52 [ Help ]
Nb. of reflections: 5401 [ Help ]
Nb. of parameters: 20 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.000016I2) [ Help ]
Δ/σ(max): 0.0408 [ Help ]
Δ/σ(mean): 0.0083 [ Help ]
Δρ(max): 7.39 e_Å-3 [ Help ]
Δρ(min): -8.58 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Nb | Nb | 0 | 0 | 0.25 | Uani | 0.00229(2) | 2 | 1 | d | . | . | . |
| Se | Se | 0.333333 | 0.666667 | 0.116069(11) | Uani | 0.00233(2) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Nb | Nb | 0.00229(3) | 0.00229(3) | 0.00231(4) | 0.001144(14) | 0 | 0 |
| Se | Se | 0.00235(3) | 0.00235(3) | 0.00229(4) | 0.001173(14) | 0 | 0 |
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 | q_2 |
|---|---|---|
| 1 | 1 | 0 |
| 2 | 0 | 1 |
| 3 | 1 | -1 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Nbx1 | Nb | x | 1 |
| Nby1 | Nb | y | 1 |
| Nbz1 | Nb | z | 1 |
| Nbx2 | Nb | x | 2 |
| Nby2 | Nb | y | 2 |
| Nbz2 | Nb | z | 2 |
| Nbx3 | Nb | x | 3 |
| Nby3 | Nb | y | 3 |
| Nbz3 | Nb | z | 3 |
| Sex1 | Se | x | 1 |
| Sey1 | Se | y | 1 |
| Sez1 | Se | z | 1 |
| Sex2 | Se | x | 2 |
| Sey2 | Se | y | 2 |
| Sez2 | Se | z | 2 |
| Sex3 | Se | x | 3 |
| Sey3 | Se | y | 3 |
| Sez3 | Se | z | 3 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Nbx1 | -0.00396(3) | -0.00384(3) |
| Nby1 | -0.00326(5) | -0.00068(6) |
| Nbz1 | 0 | 0 |
| Nbx2 | 0.00070(6) | -0.00315(7) |
| Nby2 | 0.00396(3) | -0.00384(3) |
| Nbz2 | 0 | 0 |
| Nbx3 | 0.00326(5) | -0.00068(6) |
| Nby3 | -0.00070(6) | 0.00315(7) |
| Nbz3 | 0 | 0 |
| Sex1 | -0.00107(2) | 0.00046(2) |
| Sey1 | -0.00043(5) | 0.00027(5) |
| Sez1 | -0.000165(6) | 0.000439(5) |
| Sex2 | 0.00064(6) | 0.00018(5) |
| Sey2 | 0.00107(2) | 0.00046(2) |
| Sez2 | -0.000165(6) | -0.000439(5) |
| Sex3 | 0.00043(5) | 0.00027(5) |
| Sey3 | -0.00064(6) | -0.00018(5) |
| Sez3 | -0.000165(6) | -0.000439(5) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| NbU111 | Nb | U11 | 1 |
| NbU221 | Nb | U22 | 1 |
| NbU331 | Nb | U33 | 1 |
| NbU121 | Nb | U12 | 1 |
| NbU131 | Nb | U13 | 1 |
| NbU231 | Nb | U23 | 1 |
| NbU112 | Nb | U11 | 2 |
| NbU222 | Nb | U22 | 2 |
| NbU332 | Nb | U33 | 2 |
| NbU122 | Nb | U12 | 2 |
| NbU132 | Nb | U13 | 2 |
| NbU232 | Nb | U23 | 2 |
| NbU113 | Nb | U11 | 3 |
| NbU223 | Nb | U22 | 3 |
| NbU333 | Nb | U33 | 3 |
| NbU123 | Nb | U12 | 3 |
| NbU133 | Nb | U13 | 3 |
| NbU233 | Nb | U23 | 3 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| NbU111 | 0 | 0.000300(15) |
| NbU221 | 0 | 0 |
| NbU331 | 0 | 0 |
| NbU121 | -0.000054(14) | 0.00018(4) |
| NbU131 | 0 | 0 |
| NbU231 | 0 | 0 |
| NbU112 | 0.00011(3) | 0.00005(8) |
| NbU222 | 0 | -0.000300(15) |
| NbU332 | 0 | 0 |
| NbU122 | 0.000054(14) | -0.00012(4) |
| NbU132 | 0 | 0 |
| NbU232 | 0 | 0 |
| NbU113 | 0 | 0 |
| NbU223 | 0.00011(3) | 0.00005(8) |
| NbU333 | 0 | 0 |
| NbU123 | 0.000054(14) | 0.00018(4) |
| NbU133 | 0 | 0 |
| NbU233 | 0 | 0 |