Open with JSmol

Incommensurate atomic density waves in the high-pressure IVb phase of barium

Authors:

Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais

Journal:

IUCrJ 4 152-157 (2017)

DOI:

https://doi.org/10.1107/S2052252517000264

B-IncStrDB ID: 13062EqEcIW Entry date: 2017-01-13 Last revision: 2021-12-12

Download CIF
Open in JSmol

I

Chemical data

Full Name: BaIVb at high pressure of 16.5 GPa [ Help ]

Common Name: Barium [ Help ]

Formula moiety: Ba [ Help ]

Structural Formula Sum: Ba [ Help ]

Formula weight: 137.33 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P21/b(0βγ)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 11.608 Å [ Help ]

b: 11.634 Å [ Help ]

c: 4.634 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 625.81 Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.061000 1.361000

Z: 16 [ Help ]

Cell determination reflection Nb.: 456 [ Help ]

θ(min) for cell determination: 3.6600 ° [ Help ]

θ(max) for cell determination: 19.8270 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

Cell measurement pressure: 16.5 kPa [ Help ]

Cell remarks: Pressure measurement is of 16.5 GPa [ Help ]

μ: 5.845 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Minimum transmission factor: 0.58857 [ Help ]

Maximum transmission factor: 1.00000 [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Refinement details

Total nb. of reflections: 11275 [ Help ]

Nb. of observed reflections: 399 [ Help ]

Intense reflections threshold: I>2.5σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0909 [ Help ]

wR(obs): 0.0638 [ Help ]

R(all): 0.0909 [ Help ]

wR(all): 0.0638 [ Help ]

S(all): 4.93 [ Help ]

S(obs): 4.93 [ Help ]

Nb. of reflections: 399 [ Help ]

Nb. of parameters: 70 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.0419 [ Help ]

Δ/σ(mean): 0.0051 [ Help ]

Δρ(max): 1.51 e_Å-3 [ Help ]

Δρ(min): -1.43 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 910(100) [ 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
Ba1 Ba -0.0011(7) 0.1014(2) 0.2506(2) Uiso 0.0174(12) 4 1 d ? ? ?
Ba2 Ba -0.0011(7) 0.3986(2) 0.2506(2) Uiso 0.0174(12) 4 1 d ? ? ?
Ba3 Ba 0.6488(2) 0.2532(11) 0.2504(2) Uiso 0.0191(16) 4 1 d ? ? ?
Ba4 Ba 0.1488(2) 0.7532(11) 0.2504(2) Uiso 0.0191(16) 4 1 d ? ? ?
Ba1g Ba 0.25 -0.0164(11) 0.249(3) Uiso 0.036(2) 4 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
2 2
3 3

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

Modulation code Atom site label Displacement axis Wave vector code
Ba1x1 Ba1 x 1
Ba1y1 Ba1 y 1
Ba1z1 Ba1 z 1
Ba1x2 Ba1 x 2
Ba1y2 Ba1 y 2
Ba1z2 Ba1 z 2
Ba1x3 Ba1 x 3
Ba1y3 Ba1 y 3
Ba1z3 Ba1 z 3
Ba2x1 Ba2 x 1
Ba2y1 Ba2 y 1
Ba2z1 Ba2 z 1
Ba2x2 Ba2 x 2
Ba2y2 Ba2 y 2
Ba2z2 Ba2 z 2
Ba2x3 Ba2 x 3
Ba2y3 Ba2 y 3
Ba2z3 Ba2 z 3
Ba3x1 Ba3 x 1
Ba3y1 Ba3 y 1
Ba3z1 Ba3 z 1
Ba3x2 Ba3 x 2
Ba3y2 Ba3 y 2
Ba3z2 Ba3 z 2
Ba3x3 Ba3 x 3
Ba3y3 Ba3 y 3
Ba3z3 Ba3 z 3
Ba4x1 Ba4 x 1
Ba4y1 Ba4 y 1
Ba4z1 Ba4 z 1
Ba4x2 Ba4 x 2
Ba4y2 Ba4 y 2
Ba4z2 Ba4 z 2
Ba4x3 Ba4 x 3
Ba4y3 Ba4 y 3
Ba4z3 Ba4 z 3
Ba1gx1 Ba1g x 1
Ba1gy1 Ba1g y 1
Ba1gz1 Ba1g z 1
Ba1gx2 Ba1g x 2
Ba1gy2 Ba1g y 2
Ba1gz2 Ba1g z 2
Ba1gx3 Ba1g x 3
Ba1gy3 Ba1g y 3
Ba1gz3 Ba1g z 3

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba1x1 -0.0033(11) 0.0003(4)
Ba1y1 0.0002(7) -0.0056(16)
Ba1z1 0.008(4) 0.0033(11)
Ba1x2 0.0011(15) 0.0012(8)
Ba1y2 -0.0016(12) 0.0076(16)
Ba1z2 0.018(2) 0.0000(12)
Ba1x3 -0.0132(11) -0.0021(17)
Ba1y3 0.0018(7) -0.007(2)
Ba1z3 -0.004(3) -0.0031(12)
Ba2x1 -0.0033(11) 0.0003(4)
Ba2y1 -0.0002(7) 0.0056(16)
Ba2z1 0.008(4) 0.0033(11)
Ba2x2 0.0011(15) 0.0012(8)
Ba2y2 0.0016(12) -0.0076(16)
Ba2z2 0.018(2) 0.0000(12)
Ba2x3 -0.0132(11) -0.0021(17)
Ba2y3 -0.0018(7) 0.007(2)
Ba2z3 -0.004(3) -0.0031(12)
Ba3x1 -0.0018(6) -0.002(2)
Ba3y1 -0.009(3) -0.0002(9)
Ba3z1 0.000(3) -0.0011(11)
Ba3x2 0.0012(12) -0.0056(15)
Ba3y2 -0.011(3) 0.0016(13)
Ba3z2 -0.005(4) -0.0012(15)
Ba3x3 -0.0002(9) -0.0061(17)
Ba3y3 0.0078(16) 0.0019(13)
Ba3z3 0.022(4) 0.001(3)
Ba4x1 -0.0018(6) -0.002(2)
Ba4y1 -0.009(3) -0.0002(9)
Ba4z1 0.000(3) -0.0011(11)
Ba4x2 0.0012(12) -0.0056(15)
Ba4y2 -0.011(3) 0.0016(13)
Ba4z2 -0.005(4) -0.0012(15)
Ba4x3 -0.0002(9) -0.0061(17)
Ba4y3 0.0078(16) 0.0019(13)
Ba4z3 0.022(4) 0.001(3)
Ba1gx1 0 0
Ba1gy1 -0.0136(17) -0.0068(16)
Ba1gz1 -0.153(4) 0.151(5)
Ba1gx2 0 0
Ba1gy2 -0.0091(17) 0.0047(12)
Ba1gz2 -0.046(6) 0.002(3)
Ba1gx3 0 0
Ba1gy3 0.0041(15) 0.0012(15)
Ba1gz3 0.051(4) 0.045(4)

II

Chemical data

Full Name: BaIVb at high pressure of 17.4 GPa [ Help ]

Common Name: Barium [ Help ]

Formula moiety: Ba [ Help ]

Structural Formula Sum: Ba [ Help ]

Formula weight: 137.33 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P21/b(0βγ)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 11.6146 Å [ Help ]

b: 11.6256 Å [ Help ]

c: 4.6341 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 625.73 Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.062000 1.368000

Z: 16 [ Help ]

Cell determination reflection Nb.: 255 [ Help ]

θ(min) for cell determination: 3.6610 ° [ Help ]

θ(max) for cell determination: 19.8220 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

Cell remarks: Pressure measurement is of 17.4 GPa [ Help ]

μ: 5.845 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Minimum transmission factor: 0.64359 [ Help ]

Maximum transmission factor: 1.00000 [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Refinement details

Total nb. of reflections: 11262 [ Help ]

Nb. of observed reflections: 557 [ Help ]

Intense reflections threshold: I>2.5σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0989 [ Help ]

wR(obs): 0.0796 [ Help ]

R(all): 0.0989 [ Help ]

wR(all): 0.0796 [ Help ]

S(all): 4.11 [ Help ]

S(obs): 4.11 [ Help ]

Nb. of reflections: 557 [ Help ]

Nb. of parameters: 70 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.0254 [ Help ]

Δ/σ(mean): 0.0057 [ Help ]

Δρ(max): 2.12 e_Å-3 [ Help ]

Δρ(min): -2.67 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 7.9(3) [ 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
Ba1 Ba 0.0025(8) 0.1014(2) 0.2502(2) Uiso 0.0115(11) 4 1 d ? ? ?
Ba2 Ba 0.0025(8) 0.3986(2) 0.2502(2) Uiso 0.0115(11) 4 1 d ? ? ?
Ba3 Ba 0.6486(2) 0.2530(18) 0.2506(2) Uiso 0.0142(12) 4 1 d ? ? ?
Ba4 Ba 0.1486(2) 0.7530(18) 0.2506(2) Uiso 0.0142(12) 4 1 d ? ? ?
Ba1g Ba 0.25 -0.0169(11) 0.254(5) Uiso 0.026(2) 4 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
2 2
3 3

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

Modulation code Atom site label Displacement axis Wave vector code
Ba1x1 Ba1 x 1
Ba1y1 Ba1 y 1
Ba1z1 Ba1 z 1
Ba1x2 Ba1 x 2
Ba1y2 Ba1 y 2
Ba1z2 Ba1 z 2
Ba1x3 Ba1 x 3
Ba1y3 Ba1 y 3
Ba1z3 Ba1 z 3
Ba2x1 Ba2 x 1
Ba2y1 Ba2 y 1
Ba2z1 Ba2 z 1
Ba2x2 Ba2 x 2
Ba2y2 Ba2 y 2
Ba2z2 Ba2 z 2
Ba2x3 Ba2 x 3
Ba2y3 Ba2 y 3
Ba2z3 Ba2 z 3
Ba3x1 Ba3 x 1
Ba3y1 Ba3 y 1
Ba3z1 Ba3 z 1
Ba3x2 Ba3 x 2
Ba3y2 Ba3 y 2
Ba3z2 Ba3 z 2
Ba3x3 Ba3 x 3
Ba3y3 Ba3 y 3
Ba3z3 Ba3 z 3
Ba4x1 Ba4 x 1
Ba4y1 Ba4 y 1
Ba4z1 Ba4 z 1
Ba4x2 Ba4 x 2
Ba4y2 Ba4 y 2
Ba4z2 Ba4 z 2
Ba4x3 Ba4 x 3
Ba4y3 Ba4 y 3
Ba4z3 Ba4 z 3
Ba1gx1 Ba1g x 1
Ba1gy1 Ba1g y 1
Ba1gz1 Ba1g z 1
Ba1gx2 Ba1g x 2
Ba1gy2 Ba1g y 2
Ba1gz2 Ba1g z 2
Ba1gx3 Ba1g x 3
Ba1gy3 Ba1g y 3
Ba1gz3 Ba1g z 3

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba1x1 -0.0043(11) 0.0005(4)
Ba1y1 -0.0001(8) -0.0075(15)
Ba1z1 -0.007(3) -0.0006(13)
Ba1x2 0.0001(13) -0.0017(8)
Ba1y2 -0.0014(15) 0.0131(16)
Ba1z2 0.014(2) -0.006(2)
Ba1x3 -0.0145(8) 0.0019(19)
Ba1y3 -0.0029(9) 0.007(2)
Ba1z3 0.006(5) -0.0004(15)
Ba2x1 -0.0043(11) 0.0005(4)
Ba2y1 0.0001(8) 0.0075(15)
Ba2z1 -0.007(3) -0.0006(13)
Ba2x2 0.0001(13) -0.0017(8)
Ba2y2 0.0014(15) -0.0131(16)
Ba2z2 0.014(2) -0.006(2)
Ba2x3 -0.0145(8) 0.0019(19)
Ba2y3 0.0029(9) -0.007(2)
Ba2z3 0.006(5) -0.0004(15)
Ba3x1 0.0003(6) 0.002(2)
Ba3y1 -0.009(3) 0.0017(14)
Ba3z1 0.001(3) -0.0008(13)
Ba3x2 0.0007(14) 0.0062(19)
Ba3y2 -0.0164(17) -0.001(2)
Ba3z2 -0.015(3) 0.0025(19)
Ba3x3 0.0012(10) -0.008(2)
Ba3y3 0.001(3) -0.0030(10)
Ba3z3 0.008(6) -0.0033(16)
Ba4x1 0.0003(6) 0.002(2)
Ba4y1 -0.009(3) 0.0017(14)
Ba4z1 0.001(3) -0.0008(13)
Ba4x2 0.0007(14) 0.0062(19)
Ba4y2 -0.0164(17) -0.001(2)
Ba4z2 -0.015(3) 0.0025(19)
Ba4x3 0.0012(10) -0.008(2)
Ba4y3 0.001(3) -0.0030(10)
Ba4z3 0.008(6) -0.0033(16)
Ba1gx1 0 0
Ba1gy1 -0.0077(18) -0.0037(18)
Ba1gz1 -0.151(3) 0.148(5)
Ba1gx2 0 0
Ba1gy2 -0.0137(15) 0.0054(12)
Ba1gz2 -0.037(6) 0.006(3)
Ba1gx3 0 0
Ba1gy3 0.0056(17) -0.0019(17)
Ba1gz3 0.042(4) 0.036(4)

III

Chemical data

Full Name: BaIVb at high pressure of 18.2 GPa [ Help ]

Common Name: Barium [ Help ]

Formula moiety: Ba [ Help ]

Structural Formula Sum: Ba [ Help ]

Formula weight: 137.3 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P21/b(0βγ)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 11.5313 Å [ Help ]

b: 11.6527 Å [ Help ]

c: 4.6109 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 619.5702 Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.092000 1.366000

Z: 16 [ Help ]

Cell determination reflection Nb.: 314 [ Help ]

θ(min) for cell determination: 3.525 ° [ Help ]

θ(max) for cell determination: 19.05 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

Cell measurement pressure: 18.2 kPa [ Help ]

Cell remarks: Pressure measurement is of 18.2 GPa [ Help ]

μ: 5.903 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Minimum transmission factor: 0.57655 [ Help ]

Maximum transmission factor: 1.00000 [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Refinement details

Total nb. of reflections: 11105 [ Help ]

Nb. of observed reflections: 629 [ Help ]

Intense reflections threshold: I>2σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0928 [ Help ]

wR(obs): 0.0658 [ Help ]

R(all): 0.0928 [ Help ]

wR(all): 0.0658 [ Help ]

S(all): 1.04 [ Help ]

S(obs): 1.04 [ Help ]

Nb. of reflections: 629 [ Help ]

Nb. of parameters: 70 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.0493 [ Help ]

Δ/σ(mean): 0.0081 [ Help ]

Δρ(max): 1.66 e_Å-3 [ Help ]

Δρ(min): -1.49 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 560(70) [ 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
Ba1 Ba -0.0029(13) 0.10109(19) 0.2545(14) Uiso 0.0173(8) 4 1 d ? ? ?
Ba2 Ba -0.0029(13) 0.39891(19) 0.2545(14) Uiso 0.0173(8) 4 1 d ? ? ?
Ba3 Ba 0.64874(15) 0.2524(16) 0.2503(14) Uiso 0.0203(8) 4 1 d ? ? ?
Ba4 Ba 0.14874(15) 0.7524(16) 0.2503(14) Uiso 0.0203(8) 4 1 d ? ? ?
Ba1g Ba 0.2454(11) -0.0002(11) 0.135(3) Uiso 0.0125(16) 4 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
2 2
3 3

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

Modulation code Atom site label Displacement axis Wave vector code
Ba1x1 Ba1 x 1
Ba1y1 Ba1 y 1
Ba1z1 Ba1 z 1
Ba1x2 Ba1 x 2
Ba1y2 Ba1 y 2
Ba1z2 Ba1 z 2
Ba1x3 Ba1 x 3
Ba1y3 Ba1 y 3
Ba1z3 Ba1 z 3
Ba2x1 Ba2 x 1
Ba2y1 Ba2 y 1
Ba2z1 Ba2 z 1
Ba2x2 Ba2 x 2
Ba2y2 Ba2 y 2
Ba2z2 Ba2 z 2
Ba2x3 Ba2 x 3
Ba2y3 Ba2 y 3
Ba2z3 Ba2 z 3
Ba3x1 Ba3 x 1
Ba3y1 Ba3 y 1
Ba3z1 Ba3 z 1
Ba3x2 Ba3 x 2
Ba3y2 Ba3 y 2
Ba3z2 Ba3 z 2
Ba3x3 Ba3 x 3
Ba3y3 Ba3 y 3
Ba3z3 Ba3 z 3
Ba4x1 Ba4 x 1
Ba4y1 Ba4 y 1
Ba4z1 Ba4 z 1
Ba4x2 Ba4 x 2
Ba4y2 Ba4 y 2
Ba4z2 Ba4 z 2
Ba4x3 Ba4 x 3
Ba4y3 Ba4 y 3
Ba4z3 Ba4 z 3
Ba1gx1 Ba1g x 1
Ba1gy1 Ba1g y 1
Ba1gz1 Ba1g z 1
Ba1gx2 Ba1g x 2
Ba1gy2 Ba1g y 2
Ba1gz2 Ba1g z 2
Ba1gx3 Ba1g x 3
Ba1gy3 Ba1g y 3
Ba1gz3 Ba1g z 3

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba1x1 -0.0018(17) -0.0034(3)
Ba1y1 0.0000(4) 0.0018(15)
Ba1z1 0.009(2) -0.0002(8)
Ba1x2 -0.0010(12) -0.0001(5)
Ba1y2 -0.0002(7) 0.0008(15)
Ba1z2 0.000(3) 0.0027(11)
Ba1x3 0.009(2) 0.005(3)
Ba1y3 0.0001(9) -0.0131(8)
Ba1z3 -0.001(3) -0.0012(10)
Ba2x1 -0.0018(17) -0.0034(3)
Ba2y1 0.0000(4) -0.0018(15)
Ba2z1 0.009(2) -0.0002(8)
Ba2x2 -0.0010(12) -0.0001(5)
Ba2y2 0.0002(7) -0.0008(15)
Ba2z2 0.000(3) 0.0027(11)
Ba2x3 0.009(2) 0.005(3)
Ba2y3 -0.0001(9) 0.0131(8)
Ba2z3 -0.001(3) -0.0012(10)
Ba3x1 -0.0002(4) 0.0003(17)
Ba3y1 0.001(2) -0.0014(8)
Ba3z1 -0.002(2) 0.0010(8)
Ba3x2 -0.0008(6) 0.000(2)
Ba3y2 -0.0001(15) 0.0001(7)
Ba3z2 -0.005(3) -0.0003(10)
Ba3x3 0.0003(9) 0.0040(17)
Ba3y3 0.0157(10) 0.0012(9)
Ba3z3 -0.009(2) -0.0045(10)
Ba4x1 -0.0002(4) 0.0003(17)
Ba4y1 0.001(2) -0.0014(8)
Ba4z1 -0.002(2) 0.0010(8)
Ba4x2 -0.0008(6) 0.000(2)
Ba4y2 -0.0001(15) 0.0001(7)
Ba4z2 -0.005(3) -0.0003(10)
Ba4x3 0.0003(9) 0.0040(17)
Ba4y3 0.0157(10) 0.0012(9)
Ba4z3 -0.009(2) -0.0045(10)
Ba1gx1 0.0008(17) 0.008(3)
Ba1gy1 0.015(2) 0.015(2)
Ba1gz1 0.180(3) 0.146(3)
Ba1gx2 0.0015(15) 0.012(2)
Ba1gy2 0.0152(13) 0.007(3)
Ba1gz2 0.114(2) -0.045(4)
Ba1gx3 0.0081(18) 0.0054(19)
Ba1gy3 0.003(2) 0.0123(14)
Ba1gz3 0.035(3) -0.093(2)

IV

Chemical data

Full Name: BaIVb at high pressure of 18.5 GPa [ Help ]

Common Name: Barium [ Help ]

Formula moiety: Ba [ Help ]

Structural Formula Sum: Ba1 [ Help ]

Formula weight: 137.33 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P21/b(0βγ)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 11.5457 Å [ Help ]

b: 11.5882 Å [ Help ]

c: 4.599 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 615.3181 Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.124000 1.355000

Z: 16 [ Help ]

Cell determination reflection Nb.: 657 [ Help ]

θ(min) for cell determination: 3.503 ° [ Help ]

θ(max) for cell determination: 20.121 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

Cell measurement pressure: 18.5 kPa [ Help ]

Cell remarks: Pressure measurement is of 18.5 GPa [ Help ]

μ: 5.944 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Minimum transmission factor: 0.26827 [ Help ]

Maximum transmission factor: 1.00000 [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Refinement details

Total nb. of reflections: 9627 [ Help ]

Nb. of observed reflections: 714 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.1531 [ Help ]

wR(obs): 0.1046 [ Help ]

R(all): 0.1531 [ Help ]

wR(all): 0.1046 [ Help ]

S(all): 3.97 [ Help ]

S(obs): 3.97 [ Help ]

Nb. of reflections: 714 [ Help ]

Nb. of parameters: 69 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.0425 [ Help ]

Δ/σ(mean): 0.0074 [ Help ]

Δρ(max): 2.12 e_Å-3 [ Help ]

Δρ(min): -2.19 e_Å-3 [ Help ]

Extinction method: none [ 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
Ba1 Ba -0.0003(4) 0.1011(2) 0.2553(12) Uiso 0.0099(13) 4 1 d ? ? ?
Ba2 Ba -0.0003(4) 0.3989(2) 0.2553(12) Uiso 0.0099(13) 4 1 d ? ? ?
Ba3 Ba 0.64871(19) 0.2413(8) 0.248(2) Uiso 0.0203(12) 4 1 d ? ? ?
Ba4 Ba 0.14871(19) 0.7413(8) 0.248(2) Uiso 0.0203(12) 4 1 d ? ? ?
Ba1g Ba 0.2538(11) 0.0006(6) 0.1354(17) Uiso 0.0073(13) 4 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
2 2
3 3

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

Modulation code Atom site label Displacement axis Wave vector code
Ba1x1 Ba1 x 1
Ba1y1 Ba1 y 1
Ba1z1 Ba1 z 1
Ba1x2 Ba1 x 2
Ba1y2 Ba1 y 2
Ba1z2 Ba1 z 2
Ba1x3 Ba1 x 3
Ba1y3 Ba1 y 3
Ba1z3 Ba1 z 3
Ba2x1 Ba2 x 1
Ba2y1 Ba2 y 1
Ba2z1 Ba2 z 1
Ba2x2 Ba2 x 2
Ba2y2 Ba2 y 2
Ba2z2 Ba2 z 2
Ba2x3 Ba2 x 3
Ba2y3 Ba2 y 3
Ba2z3 Ba2 z 3
Ba3x1 Ba3 x 1
Ba3y1 Ba3 y 1
Ba3z1 Ba3 z 1
Ba3x2 Ba3 x 2
Ba3y2 Ba3 y 2
Ba3z2 Ba3 z 2
Ba3x3 Ba3 x 3
Ba3y3 Ba3 y 3
Ba3z3 Ba3 z 3
Ba4x1 Ba4 x 1
Ba4y1 Ba4 y 1
Ba4z1 Ba4 z 1
Ba4x2 Ba4 x 2
Ba4y2 Ba4 y 2
Ba4z2 Ba4 z 2
Ba4x3 Ba4 x 3
Ba4y3 Ba4 y 3
Ba4z3 Ba4 z 3
Ba1gx1 Ba1g x 1
Ba1gy1 Ba1g y 1
Ba1gz1 Ba1g z 1
Ba1gx2 Ba1g x 2
Ba1gy2 Ba1g y 2
Ba1gz2 Ba1g z 2
Ba1gx3 Ba1g x 3
Ba1gy3 Ba1g y 3
Ba1gz3 Ba1g z 3

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba1x1 -0.0030(6) -0.0044(3)
Ba1y1 -0.0009(5) 0.0172(6)
Ba1z1 0.0135(18) -0.0034(6)
Ba1x2 0.0051(11) -0.0022(4)
Ba1y2 0.0066(7) -0.0001(6)
Ba1z2 0.013(2) 0.0014(8)
Ba1x3 -0.0036(10) -0.0153(8)
Ba1y3 0.0038(7) 0.0071(8)
Ba1z3 -0.019(3) -0.0044(8)
Ba2x1 -0.0030(6) -0.0044(3)
Ba2y1 0.0009(5) -0.0172(6)
Ba2z1 0.0135(18) -0.0034(6)
Ba2x2 0.0051(11) -0.0022(4)
Ba2y2 -0.0066(7) 0.0001(6)
Ba2z2 0.013(2) 0.0014(8)
Ba2x3 -0.0036(10) -0.0153(8)
Ba2y3 -0.0038(7) -0.0071(8)
Ba2z3 -0.019(3) -0.0044(8)
Ba3x1 -0.0005(4) 0.0024(10)
Ba3y1 0.0063(13) -0.0013(5)
Ba3z1 -0.004(4) -0.0005(7)
Ba3x2 -0.0012(6) -0.0006(11)
Ba3y2 0.0064(12) 0.0005(7)
Ba3z2 0.001(2) 0.0009(10)
Ba3x3 0.0002(6) 0.0097(11)
Ba3y3 0.0042(14) -0.0030(9)
Ba3z3 -0.009(4) -0.0038(8)
Ba4x1 -0.0005(4) 0.0024(10)
Ba4y1 0.0063(13) -0.0013(5)
Ba4z1 -0.004(4) -0.0005(7)
Ba4x2 -0.0012(6) -0.0006(11)
Ba4y2 0.0064(12) 0.0005(7)
Ba4z2 0.001(2) 0.0009(10)
Ba4x3 0.0002(6) 0.0097(11)
Ba4y3 0.0042(14) -0.0030(9)
Ba4z3 -0.009(4) -0.0038(8)
Ba1gx1 -0.0015(14) -0.0008(18)
Ba1gy1 0.0135(10) 0.0111(10)
Ba1gz1 0.207(2) 0.1376(18)
Ba1gx2 0.0020(10) 0.0080(19)
Ba1gy2 0.0054(12) -0.0051(12)
Ba1gz2 0.1249(18) -0.057(2)
Ba1gx3 -0.0002(17) -0.0030(13)
Ba1gy3 -0.0020(14) 0.0069(8)
Ba1gz3 0.034(3) -0.0965(16)

V

Chemical data

Full Name: BaIVb at high pressure of 19.0 GPa [ Help ]

Common Name: Barium [ Help ]

Formula moiety: Ba [ Help ]

Structural Formula Sum: Ba [ Help ]

Formula weight: 137.3 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P21/b(0βγ)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 11.4996 Å [ Help ]

b: 11.5527 Å [ Help ]

c: 4.6035 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 611.5815 Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.122000 1.358000

Z: 16 [ Help ]

Cell determination reflection Nb.: 657 [ Help ]

θ(min) for cell determination: 2.654 ° [ Help ]

θ(max) for cell determination: 19.487 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

Cell measurement pressure: 19.0 kPa [ Help ]

Cell remarks: Pressure measurement is of 19.0 GPa [ Help ]

μ: 5.981 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Minimum transmission factor: 0.21175 [ Help ]

Maximum transmission factor: 1.00000 [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Refinement details

Total nb. of reflections: 11065 [ Help ]

Nb. of observed reflections: 515 [ Help ]

Intense reflections threshold: I>2σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.1441 [ Help ]

wR(obs): 0.0963 [ Help ]

R(all): 0.1441 [ Help ]

wR(all): 0.0963 [ Help ]

S(all): 1.62 [ Help ]

S(obs): 1.62 [ Help ]

Nb. of reflections: 515 [ Help ]

Nb. of parameters: 69 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.0478 [ Help ]

Δ/σ(mean): 0.0098 [ Help ]

Δρ(max): 1.66 e_Å-3 [ Help ]

Δρ(min): -1.51 e_Å-3 [ Help ]

Extinction method: none [ 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
Ba1 Ba 0.0053(8) 0.1016(4) 0.2515(16) Uiso 0.0188(16) 4 1 d ? ? ?
Ba2 Ba 0.0053(8) 0.3984(4) 0.2515(16) Uiso 0.0188(16) 4 1 d ? ? ?
Ba3 Ba 0.6481(3) 0.2458(14) 0.247(2) Uiso 0.0230(17) 4 1 d ? ? ?
Ba4 Ba 0.1481(3) 0.7458(14) 0.247(2) Uiso 0.0230(17) 4 1 d ? ? ?
Ba1g Ba 0.2443(14) 0.0001(7) 0.136(2) Uiso 0.0134(18) 4 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
2 2
3 3

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

Modulation code Atom site label Displacement axis Wave vector code
Ba1x1 Ba1 x 1
Ba1y1 Ba1 y 1
Ba1z1 Ba1 z 1
Ba1x2 Ba1 x 2
Ba1y2 Ba1 y 2
Ba1z2 Ba1 z 2
Ba1x3 Ba1 x 3
Ba1y3 Ba1 y 3
Ba1z3 Ba1 z 3
Ba2x1 Ba2 x 1
Ba2y1 Ba2 y 1
Ba2z1 Ba2 z 1
Ba2x2 Ba2 x 2
Ba2y2 Ba2 y 2
Ba2z2 Ba2 z 2
Ba2x3 Ba2 x 3
Ba2y3 Ba2 y 3
Ba2z3 Ba2 z 3
Ba3x1 Ba3 x 1
Ba3y1 Ba3 y 1
Ba3z1 Ba3 z 1
Ba3x2 Ba3 x 2
Ba3y2 Ba3 y 2
Ba3z2 Ba3 z 2
Ba3x3 Ba3 x 3
Ba3y3 Ba3 y 3
Ba3z3 Ba3 z 3
Ba4x1 Ba4 x 1
Ba4y1 Ba4 y 1
Ba4z1 Ba4 z 1
Ba4x2 Ba4 x 2
Ba4y2 Ba4 y 2
Ba4z2 Ba4 z 2
Ba4x3 Ba4 x 3
Ba4y3 Ba4 y 3
Ba4z3 Ba4 z 3
Ba1gx1 Ba1g x 1
Ba1gy1 Ba1g y 1
Ba1gz1 Ba1g z 1
Ba1gx2 Ba1g x 2
Ba1gy2 Ba1g y 2
Ba1gz2 Ba1g z 2
Ba1gx3 Ba1g x 3
Ba1gy3 Ba1g y 3
Ba1gz3 Ba1g z 3

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba1x1 -0.0050(15) -0.0041(5)
Ba1y1 -0.0013(7) 0.005(2)
Ba1z1 -0.007(3) -0.0020(7)
Ba1x2 0.0069(16) -0.0011(8)
Ba1y2 0.0024(9) 0.003(2)
Ba1z2 -0.007(2) 0.0026(11)
Ba1x3 0.007(2) 0.0031(14)
Ba1y3 -0.0004(11) -0.0207(13)
Ba1z3 -0.019(5) -0.0039(11)
Ba2x1 -0.0050(15) -0.0041(5)
Ba2y1 0.0013(7) -0.005(2)
Ba2z1 -0.007(3) -0.0020(7)
Ba2x2 0.0069(16) -0.0011(8)
Ba2y2 -0.0024(9) -0.003(2)
Ba2z2 -0.007(2) 0.0026(11)
Ba2x3 0.007(2) 0.0031(14)
Ba2y3 0.0004(11) 0.0207(13)
Ba2z3 -0.019(5) -0.0039(11)
Ba3x1 -0.0005(6) 0.005(2)
Ba3y1 -0.0047(17) 0.0018(7)
Ba3z1 0.002(4) 0.0006(9)
Ba3x2 0.0006(9) 0.000(2)
Ba3y2 -0.009(3) 0.0018(10)
Ba3z2 0.014(5) -0.0004(12)
Ba3x3 0.0015(10) 0.007(2)
Ba3y3 0.017(2) -0.0001(12)
Ba3z3 0.009(4) -0.0042(11)
Ba4x1 -0.0005(6) 0.005(2)
Ba4y1 -0.0047(17) 0.0018(7)
Ba4z1 0.002(4) 0.0006(9)
Ba4x2 0.0006(9) 0.000(2)
Ba4y2 -0.009(3) 0.0018(10)
Ba4z2 0.014(5) -0.0004(12)
Ba4x3 0.0015(10) 0.007(2)
Ba4y3 0.017(2) -0.0001(12)
Ba4z3 0.009(4) -0.0042(11)
Ba1gx1 0.0033 -0.0055
Ba1gy1 0.0051 0.0054
Ba1gz1 0.201(3) 0.139(3)
Ba1gx2 0.0041 -0.0043
Ba1gy2 0.0085 -0.0052
Ba1gz2 0.125(2) -0.051(3)
Ba1gx3 -0.0037 -0.0044
Ba1gy3 -0.0077 0.0051
Ba1gz3 0.035(3) -0.089(2)

VI

Chemical data

Full Name: BaIVb at high pressure of 19.6 GPa [ Help ]

Common Name: Barium [ Help ]

Formula moiety: Ba [ Help ]

Structural Formula Sum: Ba1 [ Help ]

Formula weight: 137.3 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P21/b(0βγ)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 11.439(3) Å [ Help ]

b: 11.530(7) Å [ Help ]

c: 4.5937(14) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 605.9(4) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.107000 1.361000

Z: 16 [ Help ]

Cell determination reflection Nb.: 241 [ Help ]

θ(min) for cell determination: 5.585 ° [ Help ]

θ(max) for cell determination: 18.988 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

Cell measurement pressure: 19.6 kPa [ Help ]

Cell remarks: Pressure measurement is of 19.0 GPa [ Help ]

μ: 6.037 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Minimum transmission factor: 0.52126 [ Help ]

Maximum transmission factor: 1.00000 [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Refinement details

Total nb. of reflections: 9728 [ Help ]

Nb. of observed reflections: 643 [ Help ]

Intense reflections threshold: I>2σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0966 [ Help ]

wR(obs): 0.0673 [ Help ]

R(all): 0.0966 [ Help ]

wR(all): 0.0673 [ Help ]

S(all): 1.26 [ Help ]

S(obs): 1.26 [ Help ]

Nb. of reflections: 643 [ Help ]

Nb. of parameters: 73 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.0482 [ Help ]

Δ/σ(mean): 0.0101 [ Help ]

Δρ(max): 2.27 e_Å-3 [ Help ]

Δρ(min): -2.14 e_Å-3 [ Help ]

Extinction method: none [ 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
Ba1 Ba 0.0008(8) 0.10107(18) 0.2505(16) Uani 0.0217(12) 4 1 d ? ? ?
Ba2 Ba 0.0008(8) 0.39893(18) 0.2505(16) Uani 0.0217(12) 4 1 d ? ? ?
Ba3 Ba 0.6489(2) 0.2544(16) 0.2507(2) Uani 0.0278(18) 4 1 d ? ? ?
Ba4 Ba 0.1489(2) 0.7544(16) 0.2507(2) Uani 0.0278(18) 4 1 d ? ? ?
Ba1g Ba 0.2539(13) 0.0049(10) 0.144(2) Uiso 0.0120(17) 4 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Ba1 Ba 0.021(3) 0.0336(17) 0.010596 0.003434 0.000949 -0.00002
Ba2 Ba 0.021(3) 0.0336(17) 0.010596 -0.003434 0.000949 0.00002
Ba3 Ba 0.029(3) 0.031(4) 0.0230(11) 0.012(5) 0.021(3) 0.0027(18)
Ba4 Ba 0.029(3) 0.031(4) 0.0230(11) 0.012(5) 0.021(3) 0.0027(18)

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

Wave vector code q_1
1 1
2 2
3 3

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

Modulation code Atom site label Displacement axis Wave vector code
Ba1x1 Ba1 x 1
Ba1y1 Ba1 y 1
Ba1z1 Ba1 z 1
Ba1x2 Ba1 x 2
Ba1y2 Ba1 y 2
Ba1z2 Ba1 z 2
Ba1x3 Ba1 x 3
Ba1y3 Ba1 y 3
Ba1z3 Ba1 z 3
Ba2x1 Ba2 x 1
Ba2y1 Ba2 y 1
Ba2z1 Ba2 z 1
Ba2x2 Ba2 x 2
Ba2y2 Ba2 y 2
Ba2z2 Ba2 z 2
Ba2x3 Ba2 x 3
Ba2y3 Ba2 y 3
Ba2z3 Ba2 z 3
Ba3x1 Ba3 x 1
Ba3y1 Ba3 y 1
Ba3z1 Ba3 z 1
Ba3x2 Ba3 x 2
Ba3y2 Ba3 y 2
Ba3z2 Ba3 z 2
Ba3x3 Ba3 x 3
Ba3y3 Ba3 y 3
Ba3z3 Ba3 z 3
Ba4x1 Ba4 x 1
Ba4y1 Ba4 y 1
Ba4z1 Ba4 z 1
Ba4x2 Ba4 x 2
Ba4y2 Ba4 y 2
Ba4z2 Ba4 z 2
Ba4x3 Ba4 x 3
Ba4y3 Ba4 y 3
Ba4z3 Ba4 z 3
Ba1gx1 Ba1g x 1
Ba1gy1 Ba1g y 1
Ba1gz1 Ba1g z 1
Ba1gx2 Ba1g x 2
Ba1gy2 Ba1g y 2
Ba1gz2 Ba1g z 2
Ba1gx3 Ba1g x 3
Ba1gy3 Ba1g y 3
Ba1gz3 Ba1g z 3

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba1x1 -0.0021(15) -0.0043(4)
Ba1y1 -0.0003(5) -0.0003(15)
Ba1z1 0.0033(17) 0.0004(6)
Ba1x2 -0.0016(14) -0.0005(6)
Ba1y2 0.0008(7) -0.0031(19)
Ba1z2 -0.0297(14) 0.0026(9)
Ba1x3 0.0110(16) 0.0012(17)
Ba1y3 0.0005(9) 0.000(3)
Ba1z3 -0.010(2) -0.0005(8)
Ba2x1 -0.0021(15) -0.0043(4)
Ba2y1 0.0003(5) 0.0003(15)
Ba2z1 0.0033(17) 0.0004(6)
Ba2x2 -0.0016(14) -0.0005(6)
Ba2y2 -0.0008(7) 0.0031(19)
Ba2z2 -0.0297(14) 0.0026(9)
Ba2x3 0.0110(16) 0.0012(17)
Ba2y3 -0.0005(9) 0.000(3)
Ba2z3 -0.010(2) -0.0005(8)
Ba3x1 -0.0011(6) 0.0016(14)
Ba3y1 0.004(2) 0.0003(5)
Ba3z1 -0.004(3) 0.0004(8)
Ba3x2 -0.0003(8) 0.0071(19)
Ba3y2 -0.005(2) 0.0005(10)
Ba3z2 0.002(4) 0.0015(12)
Ba3x3 -0.0016(13) -0.0023(19)
Ba3y3 0.000(2) -0.0005(7)
Ba3z3 -0.006(5) -0.0033(9)
Ba4x1 -0.0011(6) 0.0016(14)
Ba4y1 0.004(2) 0.0003(5)
Ba4z1 -0.004(3) 0.0004(8)
Ba4x2 -0.0003(8) 0.0071(19)
Ba4y2 -0.005(2) 0.0005(10)
Ba4z2 0.002(4) 0.0015(12)
Ba4x3 -0.0016(13) -0.0023(19)
Ba4y3 0.000(2) -0.0005(7)
Ba4z3 -0.006(5) -0.0033(9)
Ba1gx1 0.0015(19) -0.007(2)
Ba1gy1 0.0163(16) 0.003(2)
Ba1gz1 0.193(2) 0.129(2)
Ba1gx2 -0.0010(14) -0.001(3)
Ba1gy2 0.0044(17) -0.012(2)
Ba1gz2 0.109(2) -0.049(2)
Ba1gx3 -0.006(2) -0.0123(18)
Ba1gy3 -0.009(2) 0.0025(15)
Ba1gz3 0.041(3) -0.093(2)