Incommensurate magnetic structure of CrAs at low temperatures and high pressures
Authors:Eich, Andreas; Grzechnik, Andrzej; Su, Yixi; Ouladdiaf, Bachir; Sheptyakov, Denis; Wolf, Thomas; Petricek, Vaclav; Shahed, Hend; Friese, Karen
Journal:Acta Crystallographica Section B 79 (2023)
DOI:https://doi.org/10.1107/S205252062300817X
B-IncStrDB ID: ZTRsboatsIh Entry date: 2023-10-16 Last revision: 2024-03-22
I
Chemical data
Structural Formula Sum: As1 Cr1 [ Help ]
Formula weight: 126.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21.1'(α0γ)0s [ Help ]
Experimental remarks: WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 -x1,x2+1/2,-x3,-x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 [ Help ]
a: 5.6432 Å [ Help ]
b: 3.5862 Å [ Help ]
c: 6.2038 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 125.5503 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.353000 |
Z: 4 [ Help ]
Cell measurement temperature: 10 K [ Help ]
μ: 0.011 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 548 [ Help ]
Nb. of observed reflections: 338 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0906 [ Help ]
wR(obs): 0.0865 [ Help ]
R(all): 0.1592 [ Help ]
wR(all): 0.0947 [ Help ]
S(all): 2.2381 [ Help ]
S(obs): 2.6137 [ Help ]
Nb. of reflections: 548 [ Help ]
Nb. of parameters: 13 [ Help ]
Number of restraints: 3 [ Help ]
Number of constraints: 1 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: calc w=1/[σ2(Fo)+(0.01P)2+0.0000P] where P=Fo [ Help ]
Δ/σ(max): 0.0096 [ Help ]
Δ/σ(mean): 0.0030 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 50.27 [ Help ]
Absolute structure remarks: 0 of Friedel pairs used in the refinement [ Help ]
Refinement remarks: WARNING: the magnetic moments of the structure are described by tags belonging to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 0.48(4) -2.59(2) Cr1_1 y 1 3.113(6) 0.55(3) Cr1_1 z 1 0.28(6) -1.72(4) Cr1_2 x 1 2.46(2) -0.04(5) Cr1_2 y 1 0.13(4) -3.151(5) Cr1_2 z 1 -1.98(3) -0.26(5) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.1992 | 0.25 | 0.5857 | Uani | 0.0167 | 2 | 1 | d | . | . | . |
| As1_2 | As | 0.3008 | 0.75 | 0.0857 | Uani | 0.0167 | 2 | 1 | d | . | . | . |
| Cr1_1 | Cr | 0 | 0.25 | 0.2034 | Uani | 0.0226 | 2 | 1 | d | . | . | . |
| Cr1_2 | Cr | 0.5 | 0.75 | 0.7034 | Uani | 0.0226 | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.034658 | 0.006095 | 0.009204 | 0 | 0.000154 | 0 |
| As1_2 | As | 0.034658 | 0.006095 | 0.009204 | 0 | 0.000154 | 0 |
| Cr1_1 | Cr | 0.054589 | 0.004371 | 0.008745 | 0 | -0.007243 | 0 |
| Cr1_2 | Cr | 0.054589 | 0.004371 | 0.008745 | 0 | -0.007243 | 0 |
I_1
Chemical data
Structural Formula Sum: As1 Cr1 [ Help ]
Formula weight: 126.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21.1'(α0γ)0s [ Help ]
Experimental remarks: WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 -x1,x2+1/2,-x3,-x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 [ Help ]
a: 5.6432 Å [ Help ]
b: 3.5862 Å [ Help ]
c: 6.2038 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 125.5503 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.353000 |
Z: 4 [ Help ]
Cell measurement temperature: 10 K [ Help ]
μ: 0.011 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 548 [ Help ]
Nb. of observed reflections: 338 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0906 [ Help ]
wR(obs): 0.0865 [ Help ]
R(all): 0.1592 [ Help ]
wR(all): 0.0947 [ Help ]
S(all): 2.2381 [ Help ]
S(obs): 2.6137 [ Help ]
Nb. of reflections: 548 [ Help ]
Nb. of parameters: 13 [ Help ]
Number of restraints: 3 [ Help ]
Number of constraints: 1 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: calc w=1/[σ2(Fo)+(0.01P)2+0.0000P] where P=Fo [ Help ]
Δ/σ(max): 0.0096 [ Help ]
Δ/σ(mean): 0.0030 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 50.27 [ Help ]
Absolute structure remarks: 0 of Friedel pairs used in the refinement [ Help ]
Refinement remarks: WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 0.48(4) -2.59(2) Cr1_1 y 1 3.113(6) 0.55(3) Cr1_1 z 1 0.28(6) -1.72(4) Cr1_2 x 1 2.46(2) -0.04(5) Cr1_2 y 1 0.13(4) -3.151(5) Cr1_2 z 1 -1.98(3) -0.26(5) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.1992 | 0.25 | 0.5857 | Uani | 0.0167 | 2 | 1 | d | . | . | . |
| As1_2 | As | 0.3008 | 0.75 | 0.0857 | Uani | 0.0167 | 2 | 1 | d | . | . | . |
| Cr1_1 | Cr | 0 | 0.25 | 0.2034 | Uani | 0.0226 | 2 | 1 | d | . | . | . |
| Cr1_2 | Cr | 0.5 | 0.75 | 0.7034 | Uani | 0.0226 | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.034658 | 0.006095 | 0.009204 | 0 | 0.000154 | 0 |
| As1_2 | As | 0.034658 | 0.006095 | 0.009204 | 0 | 0.000154 | 0 |
| Cr1_1 | Cr | 0.054589 | 0.004371 | 0.008745 | 0 | -0.007243 | 0 |
| Cr1_2 | Cr | 0.054589 | 0.004371 | 0.008745 | 0 | -0.007243 | 0 |
I_2
Chemical data
Structural Formula Sum: As1 Cr1 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21.1'(0βγ)0s [ Help ]
Experimental remarks: WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 x1+1/2,-x2+1/2,-x3+1/2,-x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 [ Help ]
a: 5.6432 Å [ Help ]
b: 3.5862 Å [ Help ]
c: 6.2038 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 125.5503 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.353000 |
Z: 4 [ Help ]
Refinement details
Refinement remarks: WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 3.106(19) 0.02(4) Cr1_1 y 1 0.04(4) 3.130(15) Cr1_1 z 1 0.51(11) -0.34(14) Cr1_2 x 1 -0.46(4) -2.938(18) Cr1_2 y 1 -1.55(4) 1.12(5) Cr1_2 z 1 -2.70(2) -0.14(4) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.1992 | 0.25 | 0.5857 | Uani | 0.0186 | 2 | 1 | d | . | . | . |
| As1_2 | As | -0.1992 | -0.25 | -0.5857 | Uani | 0.0186 | 2 | 1 | d | . | . | . |
| Cr1_1 | Cr | 0 | 0.25 | 0.2034 | Uani | 0.0254 | 2 | 1 | d | . | . | . |
| Cr1_2 | Cr | 0 | -0.25 | -0.2034 | Uani | 0.0254 | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.040303 | 0.006549 | 0.008969 | 0 | 0.009644 | 0 |
| As1_2 | As | 0.040303 | 0.006549 | 0.008969 | 0 | 0.009644 | 0 |
| Cr1_1 | Cr | 0.061837 | 0.004484 | 0.009863 | 0 | -0.010865 | 0 |
| Cr1_2 | Cr | 0.061837 | 0.004484 | 0.009863 | 0 | -0.010865 | 0 |
I_3
Chemical data
Structural Formula Sum: As1 Cr1 [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Superspace group name: P1.1'(αβγ)0s [ Help ]
Experimental remarks: WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 [ Help ]
a: 5.6432 Å [ Help ]
b: 3.5862 Å [ Help ]
c: 6.2038 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 125.5503 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.350000 |
Z: 4 [ Help ]
Refinement details
Refinement remarks: WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 Cr1_3 0 0 0 Cr1_4 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 -2.8021(13) 0.6901(6) Cr1_1 y 1 0.6901(4) 2.8021(8) Cr1_1 z 1 0 0 Cr1_2 x 1 -2.8021(13) 0.6901(6) Cr1_2 y 1 0.6901(4) 2.8021(8) Cr1_2 z 1 0 0 Cr1_3 x 1 0 2.8859(9) Cr1_3 y 1 2.8859(6) 0 Cr1_3 z 1 0 0 Cr1_4 x 1 0 2.8859(9) Cr1_4 y 1 2.8859(6) 0 Cr1_4 z 1 0 0 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.1992 | 0.25 | 0.5857 | Uani | 0.017 | 1 | 1 | d | . | . | . |
| As1_2 | As | 0.3008 | 0.75 | 0.0857 | Uani | 0.017 | 1 | 1 | d | . | . | . |
| As1_3 | As | -0.1992 | -0.25 | -0.5857 | Uani | 0.017 | 1 | 1 | d | . | . | . |
| As1_4 | As | 0.6992 | 0.25 | -0.0857 | Uani | 0.017 | 1 | 1 | d | . | . | . |
| Cr1_1 | Cr | 0 | 0.25 | 0.2034 | Uani | 0.0234 | 1 | 1 | d | . | . | . |
| Cr1_2 | Cr | 0.5 | 0.75 | 0.7034 | Uani | 0.0234 | 1 | 1 | d | . | . | . |
| Cr1_3 | Cr | 0 | -0.25 | -0.2034 | Uani | 0.0234 | 1 | 1 | d | . | . | . |
| Cr1_4 | Cr | 0.5 | 0.25 | 0.2966 | Uani | 0.0234 | 1 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.035705 | 0.005943 | 0.009289 | 0 | -0.001275 | 0 |
| As1_2 | As | 0.035705 | 0.005943 | 0.009289 | 0 | -0.001275 | 0 |
| As1_3 | As | 0.035705 | 0.005943 | 0.009289 | 0 | -0.001275 | 0 |
| As1_4 | As | 0.035705 | 0.005943 | 0.009289 | 0 | -0.001275 | 0 |
| Cr1_1 | Cr | 0.056987 | 0.004153 | 0.008994 | 0 | -0.001994 | 0 |
| Cr1_2 | Cr | 0.056987 | 0.004153 | 0.008994 | 0 | -0.001994 | 0 |
| Cr1_3 | Cr | 0.056987 | 0.004153 | 0.008994 | 0 | -0.001994 | 0 |
| Cr1_4 | Cr | 0.056987 | 0.004153 | 0.008994 | 0 | -0.001994 | 0 |
I_4
Chemical data
Structural Formula Sum: As1 Cr1 [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Superspace group name: P-1.1'(αβγ)0s [ Help ]
Experimental remarks: WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 -x1,-x2,-x3,-x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 [ Help ]
a: 5.6432 Å [ Help ]
b: 3.5862 Å [ Help ]
c: 6.2038 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 125.5503 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.353000 |
Z: 4 [ Help ]
Refinement details
Refinement remarks: WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 -0.18(7) 2.08(4) Cr1_1 y 1 3.167(11) 0.58(5) Cr1_1 z 1 0.61(6) -2.41(4) Cr1_2 x 1 3.233(10) -0.47(5) Cr1_2 y 1 0.48(5) 3.22(2) Cr1_2 z 1 0.1(2) -0.3(2) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.1992 | 0.25 | 0.5857 | Uani | 0.0167 | 2 | 1 | d | . | . | . |
| As1_2 | As | 0.6992 | 0.25 | -0.0857 | Uani | 0.0167 | 2 | 1 | d | . | . | . |
| Cr1_1 | Cr | 0 | 0.25 | 0.2034 | Uani | 0.0235 | 2 | 1 | d | . | . | . |
| Cr1_2 | Cr | 0.5 | 0.25 | 0.2966 | Uani | 0.0235 | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.034894 | 0.00601 | 0.009341 | 0 | -0.000986 | 0 |
| As1_2 | As | 0.034894 | 0.00601 | 0.009341 | 0 | -0.000986 | 0 |
| Cr1_1 | Cr | 0.057166 | 0.004101 | 0.009122 | 0 | -0.003124 | 0 |
| Cr1_2 | Cr | 0.057166 | 0.004101 | 0.009122 | 0 | -0.003124 | 0 |
I_5
Chemical data
Structural Formula Sum: As1 Cr1 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/n.1'(0βγ)0ss [ Help ]
Experimental remarks: WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2,+1 3 -x1,-x2,-x3,-x4,+1 4 -x1+1/2,x2+1/2,x3+1/2,x4+1/2,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 [ Help ]
a: 5.6432 Å [ Help ]
b: 3.5862 Å [ Help ]
c: 6.2038 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 125.5503 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.353000 |
Z: 4 [ Help ]
Refinement details
Refinement remarks: WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1 x 1 0.59(4) 2.93(2) Cr1 y 1 2.45(3) -1.10(4) Cr1 z 1 1.92(4) 0.51(6) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | As | 0.1992 | 0.25 | 0.5857 | Uani | 0.0182 | 4 | 1 | d | . | . | . |
| Cr1 | Cr | 0 | 0.25 | 0.2034 | Uani | 0.0256 | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| As1 | As | 0.03902 | 0.006627 | 0.008822 | 0 | 0.009772 | 0 |
| Cr1 | Cr | 0.062407 | 0.004413 | 0.009965 | 0 | -0.010836 | 0 |
I_6
Chemical data
Structural Formula Sum: As1 Cr1 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: Pa.1'(00γ)0s [ Help ]
Experimental remarks: WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 x1+1/2,x2,-x3+1/2,-x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 [ Help ]
a: 5.6432 Å [ Help ]
b: 3.5862 Å [ Help ]
c: 6.2038 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 125.5503 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.353000 |
Z: 4 [ Help ]
Refinement details
Refinement remarks: WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 -1.75(4) 0.61(6) Cr1_1 y 1 1.10(3) 2.979(12) Cr1_1 z 1 2.41(3) -0.92(4) Cr1_2 x 1 -2.02(3) -0.71(5) Cr1_2 y 1 -2.34(3) 1.47(3) Cr1_2 z 1 -0.74(4) -2.73(2) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.1992 | 0.25 | 0.5857 | Uani | 0.0317 | 2 | 1 | d | . | . | . |
| As1_2 | As | 0.3008 | 0.75 | 0.0857 | Uani | 0.0317 | 2 | 1 | d | . | . | . |
| Cr1_1 | Cr | 0 | 0.25 | 0.2034 | Uani | 0.0333 | 2 | 1 | d | . | . | . |
| Cr1_2 | Cr | 0.5 | 0.75 | 0.7034 | Uani | 0.0333 | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.076637 | 0.006181 | 0.012159 | 0 | 0.030087 | 0 |
| As1_2 | As | 0.076637 | 0.006181 | 0.012159 | 0 | 0.030087 | 0 |
| Cr1_1 | Cr | 0.082771 | 0.008038 | 0.009045 | 0 | -0.02117 | 0 |
| Cr1_2 | Cr | 0.082771 | 0.008038 | 0.009045 | 0 | -0.02117 | 0 |
I_7
Chemical data
Structural Formula Sum: As1 Cr1 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: Pn.1'(0βγ)ss [ Help ]
Experimental remarks: WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 -x1+1/2,x2+1/2,x3+1/2,x4+1/2,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 [ Help ]
a: 5.6432 Å [ Help ]
b: 3.5862 Å [ Help ]
c: 6.2038 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 125.5503 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.353000 |
Z: 4 [ Help ]
Refinement details
Refinement remarks: WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_3 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 2.59(4) -1.45(6) Cr1_1 y 1 -1.65(6) 1.18(7) Cr1_1 z 1 1.86(4) 3.07(2) Cr1_3 x 1 -3.21(3) -0.17(6) Cr1_3 y 1 -0.52(6) 3.53(2) Cr1_3 z 1 -1.60(7) -0.81(9) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.1992 | 0.25 | 0.5857 | Uani | 0.0181 | 2 | 1 | d | . | . | . |
| As1_3 | As | -0.1992 | -0.25 | -0.5857 | Uani | 0.0181 | 2 | 1 | d | . | . | . |
| Cr1_1 | Cr | 0 | 0.25 | 0.2034 | Uani | 0.0252 | 2 | 1 | d | . | . | . |
| Cr1_3 | Cr | 0 | -0.25 | -0.2034 | Uani | 0.0252 | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| As1_1 | As | 0.039192 | 0.006633 | 0.008528 | 0 | 0.01075 | 0 |
| As1_3 | As | 0.039192 | 0.006633 | 0.008528 | 0 | 0.01075 | 0 |
| Cr1_1 | Cr | 0.061419 | 0.00419 | 0.009876 | 0 | -0.010557 | 0 |
| Cr1_3 | Cr | 0.061419 | 0.00419 | 0.009876 | 0 | -0.010557 | 0 |