Refinement of the incommensurate crystal structure of NaNO2 in (3+1)-Dimensional Space Groups
Authors:Kucharczyk, D.; Paciorek, W.A.
Journal:Acta Cryst. A 41 466-469 (1985)
DOI:https://doi.org/10.1107/S010876738500099X
B-IncStrDB ID: 662Evyxhf Entry date: 2010-11-08 Last revision: 2021-12-30
NaNO2
Chemical data
Structural Formula Sum: N1 Na1 O2 [ Help ]
Formula weight: 69 Da [ Help ]
Crystallographic data and experimental details
a: 3.660(4) Å [ Help ]
b: 5.650(8) Å [ Help ]
c: 5.365(1) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 110.9(2) Å3 [ Help ]
Z: 2 [ Help ]
Crystal system: orthorhombic [ Help ]
Superspace group name (WJJ): P:I 2 m m:s s 1 [ Help ]
Superspace group name: I2mm(α00)ss0 [ 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,-x3,1/2+x4 |
| 3 | x1,-x2,x3,1/2+x4 |
| 4 | x1,x2,-x3,x4 |
| 5 | 1/2+x1,1/2+x2,1/2+x3,x4 |
| 6 | 1/2+x1,1/2-x2,1/2-x3,1/2+x4 |
| 7 | 1/2+x1,1/2-x2,1/2+x3,1/2+x4 |
| 8 | 1/2+x1,1/2+x2,1/2-x3,x4 |
Space group name (H-M): I 2 m m [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.108(5) | 0 | 0 |
Refinement details
Refinement remarks: Modulation of N and O atoms constrained to be equal. WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. [ Help ]
Modulation functions description: Displacive and occupational modulations:Fourier series. 1st-order harmonics. [ Help ]
Total nb. of reflections: 214 [ Help ]
R(all): 0.063 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Symmetry multiplicity | Occupancy | x | y | z | Uiso/equiv | ADP type |
|---|---|---|---|---|---|---|---|---|
| Na | Na | 4 | 0.5 | 0 | 0.53771(6) | 0 | 0.04129(3) | Uani |
| N | N | 4 | 0.5 | 0 | 0.07787(9) | 0 | 0.04375(4) | Uani |
| O | O | 8 | 0.5 | 0 | -0.04058(9) | 0.19297(5) | 0.06055(3) | Uani |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.108 | 0 | 0 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Nay1 | Na | y | 1 |
| Ny1 | N | y | 1 |
| Oy1 | O | y | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Sine coefficient | Cosine coefficient |
|---|---|---|
| Nay1 | -0.0022(8) | 0.0134(3) |
| Ny1 | -0.0028(4) | 0.0069(1) |
| Oy1 | -0.0028(4) | 0.0069(1) |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Nao1 | Na | 1 |
| No1 | N | 1 |
| Oo1 | O | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Sine coefficient | Cosine coefficient |
|---|---|---|
| Nao1 | 0 | 0.219(3) |
| No1 | -0.102(5) | 0.231(3) |
| Oo1 | -0.102(5) | 0.231(3) |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Na | Na | .0489(2) | .03865(16) | .03616(15) | 0 | 0 | 0 |
| N | N | .0705(3) | .03606(16) | .02464(15) | 0 | 0 | 0 |
| O | O | .0778(2) | .0526(3) | .04302(15) | 0 | 0 | .00814(15) |