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Five-Dimensional Incommensurate Structure of the Melilite Electrolyte [CaNd]2[Ga]2[Ga2O7]2

Authors:

Wei, Fengxia; Baikie, Tom; An, Tao; Schreyer, Martin; Kloc, Christian; White, Tim J.

Journal:

Journal of the American Chemical Society 133 15200-15211 (2011)

DOI:

https://dx.doi.org/10.1021/ja206441x

B-IncStrDB ID: yaDACbkfuDf Entry date: 2021-12-22 Last revision: 2022-01-25

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Average

Chemical data

Formula (IUPAC): Ca Nd Ga3 O7 [ Help ]

Structural Formula Sum: Ca1.023 Ga3 Nd0.977 O7 [ Help ]

Formula weight: 503.1 Da [ Help ]

Crystallographic data and experimental details

Crystal system: tetragonal [ Help ]

Space group name (H-M): P -4 21 m [ Help ]

Space group name (Hall): P -4;2ab [ Help ]

Space group nb.: 113 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 -x+1/2,y+1/2,-z
6 x+1/2,-y+1/2,-z
7 -y+1/2,-x+1/2,z
8 y+1/2,x+1/2,z

a: 7.8868(4) Å [ Help ]

b: 7.8868(4) Å [ Help ]

c: 5.2243(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 324.96(5) Å3 [ Help ]

Z: 2 [ Help ]

Cell determination reflection Nb.: 17097 [ Help ]

θ(min) for cell determination: 2.07 ° [ Help ]

θ(max) for cell determination: 33 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 20.775 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38. [ Help ]

Minimum transmission factor: 0.4226 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Total nb. of reflections: 644 [ Help ]

Nb. of observed reflections: 637 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0297 [ Help ]

wR(obs): 0.0425 [ Help ]

R(all): 0.0299 [ Help ]

wR(all): 0.0425 [ Help ]

S(all): 2.53 [ Help ]

S(obs): 2.54 [ Help ]

Nb. of reflections: 644 [ Help ]

Nb. of parameters: 36 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 6 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0079 [ Help ]

Δ/σ(mean): 0.0023 [ Help ]

Δρ(max): 2.98 e_Å-3 [ Help ]

Δρ(min): -1.41 e_Å-3 [ Help ]

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

Extinction coefficient: 3300(200) [ 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
Nd1 Nd 0.84081(5) 0.34081(5) 0.49515(10) Uani 0.01327(14) 4 0.475(3) d . . .
Ca1 Ca 0.84081(5) 0.34081(5) 0.49515(10) Uani 0.01327(14) 4 0.525(3) d . . .
Ga1 Ga 0 0 0 Uani 0.0111(2) 2 1 d . . .
Ga2 Ga 1.14349(6) 0.35651(6) -0.03521(14) Uani 0.00898(15) 4 1 d . . .
O1 O 1.1401(5) 0.3599(5) 0.3065(9) Uani 0.0211(11) 4 1 d . . .
O2 O 1 0.5 0.8010(15) Uani 0.032(2) 2 1 d . . .
O3 O -0.1620(6) 0.0905(11) 0.2085(9) Uani 0.050(2) 8 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Nd1 Nd 0.0162(2) 0.0162(2) 0.0073(3) -0.00757(17) 0.00013(12) 0.00013(12)
Ca1 Ca 0.0162(2) 0.0162(2) 0.0073(3) -0.00757(17) 0.00013(12) 0.00013(12)
Ga1 Ga 0.0123(3) 0.0123(3) 0.0087(5) 0 0 0
Ga2 Ga 0.0105(2) 0.0105(2) 0.0059(3) -0.0013(2) 0.00162(15) -0.00162(15)
O1 O 0.0268(18) 0.0268(18) 0.010(2) 0.014(3) 0.0026(13) -0.0026(13)
O2 O 0.048(4) 0.048(4) 0.002(3) 0.033(5) 0 0
O3 O 0.022(2) 0.111(6) 0.0169(19) 0.035(3) -0.0131(17) -0.026(3)

mod

Chemical data

Formula (IUPAC): Ca Nd Ga3 O7 [ Help ]

Structural Formula Sum: Ca1.023 Ga3 Nd0.977 O7 [ Help ]

Formula weight: 503.1 Da [ Help ]

Crystallographic data and experimental details

a: 7.8868(4) Å [ Help ]

b: 7.8868(4) Å [ Help ]

c: 5.2243(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 324.96(5) Å3 [ Help ]

Z: 2 [ Help ]

Crystal system: tetragonal [ Help ]

Superspace group name: P-42_1m(α,α,0)00s(-α,α,0)000 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4,x5
2 -x1,-x2,x3,-x4,-x5
3 x2,-x1,-x3,x5,-x4
4 -x2,x1,-x3,-x5,x4
5 -x1+1/2,x2+1/2,-x3,x5+1/2,x4+1/2
6 x1+1/2,-x2+1/2,-x3,-x5+1/2,-x4+1/2
7 -x2+1/2,-x1+1/2,x3,-x4+1/2,x5+1/2
8 x2+1/2,x1+1/2,x3,x4+1/2,-x5+1/2

Modulation dimension: 2 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.231920 0.231920 0.000000
2 -0.231920 0.231920 0.000000

Refinement details

Total nb. of reflections: 5249 [ Help ]

Nb. of observed reflections: 2219 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0364 [ Help ]

wR(obs): 0.0504 [ Help ]

R(all): 0.0364 [ Help ]

wR(all): 0.0504 [ Help ]

S(all): 2.14 [ Help ]

S(obs): 2.14 [ Help ]

Nb. of reflections: 2219 [ Help ]

Nb. of parameters: 322 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 56 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0098 [ Help ]

Δ/σ(mean): 0.0017 [ Help ]

Δρ(max): 1.40 e_Å-3 [ Help ]

Δρ(min): -1.09 e_Å-3 [ Help ]

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

Extinction coefficient: 4500(200) [ 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
Nd1 Nd 0.15954(7) 0.65954(7) 0.4931(2) Uani 0.0186(4) 4 0.4886 d . . .
Ca1 Ca 0.15954(7) 0.65954(7) 0.4931(2) Uani 0.0186(4) 4 0.5114 d . . .
Ga2 Ga 0.35633(9) 0.85633(9) 1.0350(3) Uani 0.0132(5) 4 1 d . . .
Ga1 Ga 0 1 0 Uani 0.0165(6) 2 1 d . . .
O1 O 0.3585(9) 0.8585(9) 0.692(2) Uani 0.032(3) 4 1 d . . .
O3 O -0.1615(8) 1.0928(12) 0.2051(14) Uani 0.036(3) 8 1 d . . .
O2 O 0.5 1 0.196(3) Uani 0.081(9) 2 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Nd1 Nd 0.0219(6) 0.0219(6) 0.0121(7) -0.0066(5) -0.0002(3) -0.0002(3)
Ca1 Ca 0.0219(6) 0.0219(6) 0.0121(7) -0.0066(5) -0.0002(3) -0.0002(3)
Ga2 Ga 0.0140(7) 0.0140(7) 0.0116(13) 0.0014(6) 0.0011(5) 0.0011(5)
Ga1 Ga 0.0164(9) 0.0164(9) 0.0167(12) 0 0 0
O1 O 0.030(5) 0.030(5) 0.034(7) -0.013(5) 0.001(4) 0.001(4)
O3 O 0.028(5) 0.058(8) 0.021(4) 0.021(5) -0.006(4) -0.003(4)
O2 O 0.116(19) 0.116(19) 0.011(8) 0.041(16) 0 0

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

Wave vector code q_1 q_2
1 1 0
2 0 1
3 1 1
4 -1 1
5 2 0
6 0 2

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Nd1o1 Nd1 1
Nd1o2 Nd1 2
Nd1o3 Nd1 3
Nd1o4 Nd1 4
Ca1o1 Ca1 1
Ca1o2 Ca1 2
Ca1o3 Ca1 3
Ca1o4 Ca1 4

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Nd1o1 0 0
Nd1o2 0 0.092(2)
Nd1o3 0.014(15) 0.011(11)
Nd1o4 0.014(15) -0.011(11)
Ca1o1 0 0
Ca1o2 0 -0.092(2)
Ca1o3 -0.014(15) -0.011(11)
Ca1o4 -0.014(15) 0.011(11)

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

Modulation code Atom site label Displacement axis Wave vector code
Nd1x1 Nd1 x 1
Nd1y1 Nd1 y 1
Nd1z1 Nd1 z 1
Nd1x2 Nd1 x 2
Nd1y2 Nd1 y 2
Nd1z2 Nd1 z 2
Nd1x3 Nd1 x 3
Nd1y3 Nd1 y 3
Nd1z3 Nd1 z 3
Nd1x4 Nd1 x 4
Nd1y4 Nd1 y 4
Nd1z4 Nd1 z 4
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Ca1x2 Ca1 x 2
Ca1y2 Ca1 y 2
Ca1z2 Ca1 z 2
Ca1x3 Ca1 x 3
Ca1y3 Ca1 y 3
Ca1z3 Ca1 z 3
Ca1x4 Ca1 x 4
Ca1y4 Ca1 y 4
Ca1z4 Ca1 z 4
Ga2x1 Ga2 x 1
Ga2y1 Ga2 y 1
Ga2z1 Ga2 z 1
Ga2x2 Ga2 x 2
Ga2y2 Ga2 y 2
Ga2z2 Ga2 z 2
Ga2x3 Ga2 x 3
Ga2y3 Ga2 y 3
Ga2z3 Ga2 z 3
Ga2x4 Ga2 x 4
Ga2y4 Ga2 y 4
Ga2z4 Ga2 z 4
Ga1x1 Ga1 x 1
Ga1y1 Ga1 y 1
Ga1z1 Ga1 z 1
Ga1x2 Ga1 x 2
Ga1y2 Ga1 y 2
Ga1z2 Ga1 z 2
Ga1x3 Ga1 x 3
Ga1y3 Ga1 y 3
Ga1z3 Ga1 z 3
Ga1x4 Ga1 x 4
Ga1y4 Ga1 y 4
Ga1z4 Ga1 z 4
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
O1x3 O1 x 3
O1y3 O1 y 3
O1z3 O1 z 3
O1x4 O1 x 4
O1y4 O1 y 4
O1z4 O1 z 4
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
O3x3 O3 x 3
O3y3 O3 y 3
O3z3 O3 z 3
O3x4 O3 x 4
O3y4 O3 y 4
O3z4 O3 z 4
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O2x2 O2 x 2
O2y2 O2 y 2
O2z2 O2 z 2
O2x3 O2 x 3
O2y3 O2 y 3
O2z3 O2 z 3
O2x4 O2 x 4
O2y4 O2 y 4
O2z4 O2 z 4

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Nd1x1 0.00503(11) 0.00356(11)
Nd1y1 -0.00503(11) -0.00356(11)
Nd1z1 0 0
Nd1x2 0.00408(12) 0.00045(7)
Nd1y2 -0.00408(12) 0.00045(7)
Nd1z2 0 0.0129(3)
Nd1x3 -0.0026(5) -0.0032(5)
Nd1y3 0.0030(4) 0.0048(5)
Nd1z3 -0.0004(11) 0.0014(8)
Nd1x4 0.0030(4) -0.0048(5)
Nd1y4 -0.0026(5) 0.0032(5)
Nd1z4 -0.0004(11) -0.0014(8)
Ca1x1 0.00503(11) 0.00356(11)
Ca1y1 -0.00503(11) -0.00356(11)
Ca1z1 0 0
Ca1x2 0.00408(12) 0.00045(7)
Ca1y2 -0.00408(12) 0.00045(7)
Ca1z2 0 0.0129(3)
Ca1x3 -0.0026(5) -0.0032(5)
Ca1y3 0.0030(4) 0.0048(5)
Ca1z3 -0.0004(11) 0.0014(8)
Ca1x4 0.0030(4) -0.0048(5)
Ca1y4 -0.0026(5) 0.0032(5)
Ca1z4 -0.0004(11) -0.0014(8)
Ga2x1 -0.00183(11) -0.00021(10)
Ga2y1 0.00183(11) 0.00021(10)
Ga2z1 0 0
Ga2x2 0.00171(9) 0.00506(10)
Ga2y2 -0.00171(9) 0.00506(10)
Ga2z2 0 0.0031(3)
Ga2x3 -0.0002(9) -0.0019(13)
Ga2y3 -0.0015(6) 0.0001(7)
Ga2z3 -0.008(2) -0.0031(15)
Ga2x4 -0.0015(6) -0.0001(7)
Ga2y4 -0.0002(9) 0.0019(13)
Ga2z4 -0.008(2) 0.0031(15)
Ga1x1 0 -0.00195(12)
Ga1y1 0 -0.00628(13)
Ga1z1 0.0012(3) 0
Ga1x2 0 0.00628(13)
Ga1y2 0 -0.00195(12)
Ga1z2 -0.0012(3) 0
Ga1x3 0 -0.0022(14)
Ga1y3 0 0.0011(9)
Ga1z3 0.0009(13) 0
Ga1x4 0 -0.0011(9)
Ga1y4 0 -0.0022(14)
Ga1z4 -0.0009(13) 0
O1x1 0.0049(8) 0.0016(7)
O1y1 -0.0049(8) -0.0016(7)
O1z1 0 0
O1x2 0.0081(8) 0.0025(5)
O1y2 -0.0081(8) 0.0025(5)
O1z2 0 0.0039(9)
O1x3 0.007(4) 0.007(5)
O1y3 -0.006(4) 0.003(5)
O1z3 -0.005(7) 0.000(4)
O1x4 -0.006(4) -0.003(5)
O1y4 0.007(4) -0.007(5)
O1z4 -0.005(7) 0.000(4)
O3x1 0.0060(6) -0.0034(6)
O3y1 0.0106(8) -0.0155(8)
O3z1 -0.0007(8) 0.0068(8)
O3x2 0.0047(6) 0.0053(6)
O3y2 0.0093(8) 0.0004(8)
O3z2 -0.0067(8) -0.0060(7)
O3x3 -0.002(3) 0.007(4)
O3y3 -0.001(4) -0.017(3)
O3z3 0.007(5) 0.015(5)
O3x4 -0.004(3) 0.008(3)
O3y4 -0.004(4) 0.030(3)
O3z4 0.005(5) -0.019(4)
O2x1 0 -0.0176(13)
O2y1 0 0.0176(13)
O2z1 0 0
O2x2 0 0.0093(12)
O2y2 0 0.0093(12)
O2z2 0 0
O2x3 0 -0.004(6)
O2y3 0 0.003(6)
O2z3 -0.003(5) 0
O2x4 0 -0.003(6)
O2y4 0 0.004(6)
O2z4 -0.003(5) 0

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Nd1U111 Nd1 U11 1
Nd1U221 Nd1 U22 1
Nd1U331 Nd1 U33 1
Nd1U121 Nd1 U12 1
Nd1U131 Nd1 U13 1
Nd1U231 Nd1 U23 1
Nd1U112 Nd1 U11 2
Nd1U222 Nd1 U22 2
Nd1U332 Nd1 U33 2
Nd1U122 Nd1 U12 2
Nd1U132 Nd1 U13 2
Nd1U232 Nd1 U23 2
Nd1U113 Nd1 U11 3
Nd1U223 Nd1 U22 3
Nd1U333 Nd1 U33 3
Nd1U123 Nd1 U12 3
Nd1U133 Nd1 U13 3
Nd1U233 Nd1 U23 3
Nd1U114 Nd1 U11 4
Nd1U224 Nd1 U22 4
Nd1U334 Nd1 U33 4
Nd1U124 Nd1 U12 4
Nd1U134 Nd1 U13 4
Nd1U234 Nd1 U23 4
Nd1U115 Nd1 U11 5
Nd1U225 Nd1 U22 5
Nd1U335 Nd1 U33 5
Nd1U125 Nd1 U12 5
Nd1U135 Nd1 U13 5
Nd1U235 Nd1 U23 5
Nd1U116 Nd1 U11 6
Nd1U226 Nd1 U22 6
Nd1U336 Nd1 U33 6
Nd1U126 Nd1 U12 6
Nd1U136 Nd1 U13 6
Nd1U236 Nd1 U23 6
Ca1U111 Ca1 U11 1
Ca1U221 Ca1 U22 1
Ca1U331 Ca1 U33 1
Ca1U121 Ca1 U12 1
Ca1U131 Ca1 U13 1
Ca1U231 Ca1 U23 1
Ca1U112 Ca1 U11 2
Ca1U222 Ca1 U22 2
Ca1U332 Ca1 U33 2
Ca1U122 Ca1 U12 2
Ca1U132 Ca1 U13 2
Ca1U232 Ca1 U23 2
Ca1U113 Ca1 U11 3
Ca1U223 Ca1 U22 3
Ca1U333 Ca1 U33 3
Ca1U123 Ca1 U12 3
Ca1U133 Ca1 U13 3
Ca1U233 Ca1 U23 3
Ca1U114 Ca1 U11 4
Ca1U224 Ca1 U22 4
Ca1U334 Ca1 U33 4
Ca1U124 Ca1 U12 4
Ca1U134 Ca1 U13 4
Ca1U234 Ca1 U23 4
Ca1U115 Ca1 U11 5
Ca1U225 Ca1 U22 5
Ca1U335 Ca1 U33 5
Ca1U125 Ca1 U12 5
Ca1U135 Ca1 U13 5
Ca1U235 Ca1 U23 5
Ca1U116 Ca1 U11 6
Ca1U226 Ca1 U22 6
Ca1U336 Ca1 U33 6
Ca1U126 Ca1 U12 6
Ca1U136 Ca1 U13 6
Ca1U236 Ca1 U23 6
Ga2U111 Ga2 U11 1
Ga2U221 Ga2 U22 1
Ga2U331 Ga2 U33 1
Ga2U121 Ga2 U12 1
Ga2U131 Ga2 U13 1
Ga2U231 Ga2 U23 1
Ga2U112 Ga2 U11 2
Ga2U222 Ga2 U22 2
Ga2U332 Ga2 U33 2
Ga2U122 Ga2 U12 2
Ga2U132 Ga2 U13 2
Ga2U232 Ga2 U23 2
Ga2U113 Ga2 U11 3
Ga2U223 Ga2 U22 3
Ga2U333 Ga2 U33 3
Ga2U123 Ga2 U12 3
Ga2U133 Ga2 U13 3
Ga2U233 Ga2 U23 3
Ga2U114 Ga2 U11 4
Ga2U224 Ga2 U22 4
Ga2U334 Ga2 U33 4
Ga2U124 Ga2 U12 4
Ga2U134 Ga2 U13 4
Ga2U234 Ga2 U23 4
Ga2U115 Ga2 U11 5
Ga2U225 Ga2 U22 5
Ga2U335 Ga2 U33 5
Ga2U125 Ga2 U12 5
Ga2U135 Ga2 U13 5
Ga2U235 Ga2 U23 5
Ga2U116 Ga2 U11 6
Ga2U226 Ga2 U22 6
Ga2U336 Ga2 U33 6
Ga2U126 Ga2 U12 6
Ga2U136 Ga2 U13 6
Ga2U236 Ga2 U23 6
Ga1U111 Ga1 U11 1
Ga1U221 Ga1 U22 1
Ga1U331 Ga1 U33 1
Ga1U121 Ga1 U12 1
Ga1U131 Ga1 U13 1
Ga1U231 Ga1 U23 1
Ga1U112 Ga1 U11 2
Ga1U222 Ga1 U22 2
Ga1U332 Ga1 U33 2
Ga1U122 Ga1 U12 2
Ga1U132 Ga1 U13 2
Ga1U232 Ga1 U23 2
Ga1U113 Ga1 U11 3
Ga1U223 Ga1 U22 3
Ga1U333 Ga1 U33 3
Ga1U123 Ga1 U12 3
Ga1U133 Ga1 U13 3
Ga1U233 Ga1 U23 3
Ga1U114 Ga1 U11 4
Ga1U224 Ga1 U22 4
Ga1U334 Ga1 U33 4
Ga1U124 Ga1 U12 4
Ga1U134 Ga1 U13 4
Ga1U234 Ga1 U23 4
Ga1U115 Ga1 U11 5
Ga1U225 Ga1 U22 5
Ga1U335 Ga1 U33 5
Ga1U125 Ga1 U12 5
Ga1U135 Ga1 U13 5
Ga1U235 Ga1 U23 5
Ga1U116 Ga1 U11 6
Ga1U226 Ga1 U22 6
Ga1U336 Ga1 U33 6
Ga1U126 Ga1 U12 6
Ga1U136 Ga1 U13 6
Ga1U236 Ga1 U23 6
O1U111 O1 U11 1
O1U221 O1 U22 1
O1U331 O1 U33 1
O1U121 O1 U12 1
O1U131 O1 U13 1
O1U231 O1 U23 1
O1U112 O1 U11 2
O1U222 O1 U22 2
O1U332 O1 U33 2
O1U122 O1 U12 2
O1U132 O1 U13 2
O1U232 O1 U23 2
O1U113 O1 U11 3
O1U223 O1 U22 3
O1U333 O1 U33 3
O1U123 O1 U12 3
O1U133 O1 U13 3
O1U233 O1 U23 3
O1U114 O1 U11 4
O1U224 O1 U22 4
O1U334 O1 U33 4
O1U124 O1 U12 4
O1U134 O1 U13 4
O1U234 O1 U23 4
O1U115 O1 U11 5
O1U225 O1 U22 5
O1U335 O1 U33 5
O1U125 O1 U12 5
O1U135 O1 U13 5
O1U235 O1 U23 5
O1U116 O1 U11 6
O1U226 O1 U22 6
O1U336 O1 U33 6
O1U126 O1 U12 6
O1U136 O1 U13 6
O1U236 O1 U23 6
O3U111 O3 U11 1
O3U221 O3 U22 1
O3U331 O3 U33 1
O3U121 O3 U12 1
O3U131 O3 U13 1
O3U231 O3 U23 1
O3U112 O3 U11 2
O3U222 O3 U22 2
O3U332 O3 U33 2
O3U122 O3 U12 2
O3U132 O3 U13 2
O3U232 O3 U23 2
O3U113 O3 U11 3
O3U223 O3 U22 3
O3U333 O3 U33 3
O3U123 O3 U12 3
O3U133 O3 U13 3
O3U233 O3 U23 3
O3U114 O3 U11 4
O3U224 O3 U22 4
O3U334 O3 U33 4
O3U124 O3 U12 4
O3U134 O3 U13 4
O3U234 O3 U23 4
O3U115 O3 U11 5
O3U225 O3 U22 5
O3U335 O3 U33 5
O3U125 O3 U12 5
O3U135 O3 U13 5
O3U235 O3 U23 5
O3U116 O3 U11 6
O3U226 O3 U22 6
O3U336 O3 U33 6
O3U126 O3 U12 6
O3U136 O3 U13 6
O3U236 O3 U23 6
O2U111 O2 U11 1
O2U221 O2 U22 1
O2U331 O2 U33 1
O2U121 O2 U12 1
O2U131 O2 U13 1
O2U231 O2 U23 1
O2U112 O2 U11 2
O2U222 O2 U22 2
O2U332 O2 U33 2
O2U122 O2 U12 2
O2U132 O2 U13 2
O2U232 O2 U23 2
O2U113 O2 U11 3
O2U223 O2 U22 3
O2U333 O2 U33 3
O2U123 O2 U12 3
O2U133 O2 U13 3
O2U233 O2 U23 3
O2U114 O2 U11 4
O2U224 O2 U22 4
O2U334 O2 U33 4
O2U124 O2 U12 4
O2U134 O2 U13 4
O2U234 O2 U23 4
O2U115 O2 U11 5
O2U225 O2 U22 5
O2U335 O2 U33 5
O2U125 O2 U12 5
O2U135 O2 U13 5
O2U235 O2 U23 5
O2U116 O2 U11 6
O2U226 O2 U22 6
O2U336 O2 U33 6
O2U126 O2 U12 6
O2U136 O2 U13 6
O2U236 O2 U23 6

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Nd1U111 0.0087(4) -0.0014(5)
Nd1U221 -0.0087(4) 0.0014(5)
Nd1U331 0 0
Nd1U121 0 0
Nd1U131 -0.0032(5) -0.0065(5)
Nd1U231 0.0032(5) 0.0065(5)
Nd1U112 -0.0001(6) -0.0181(7)
Nd1U222 0.0001(6) -0.0181(7)
Nd1U332 0 -0.0056(10)
Nd1U122 0 0.0057(6)
Nd1U132 0.0033(5) 0.0016(3)
Nd1U232 -0.0033(5) 0.0016(3)
Nd1U113 -0.0047(13) -0.0128(15)
Nd1U223 0.0038(15) 0.0114(12)
Nd1U333 -0.0018(19) -0.0072(15)
Nd1U123 -0.0009(10) 0.0009(13)
Nd1U133 -0.0001(12) -0.0022(12)
Nd1U233 0.0059(12) -0.0028(11)
Nd1U114 0.0038(15) -0.0114(12)
Nd1U224 -0.0047(13) 0.0128(15)
Nd1U334 -0.0018(19) 0.0072(15)
Nd1U124 -0.0009(10) -0.0009(13)
Nd1U134 0.0059(12) 0.0028(11)
Nd1U234 -0.0001(12) 0.0022(12)
Nd1U115 -0.0062(16) -0.0016(19)
Nd1U225 -0.0062(16) -0.0016(19)
Nd1U335 -0.004(3) 0.003(3)
Nd1U125 0.0077(17) 0.005(2)
Nd1U135 -0.0057(14) 0.001(2)
Nd1U235 -0.0057(14) 0.001(2)
Nd1U116 -0.0130(16) 0.001(2)
Nd1U226 -0.0130(16) -0.001(2)
Nd1U336 -0.0143(16) 0
Nd1U126 -0.0019(17) 0
Nd1U136 0.0012(13) -0.0037(17)
Nd1U236 0.0012(13) 0.0037(17)
Ca1U111 0.0087(4) -0.0014(5)
Ca1U221 -0.0087(4) 0.0014(5)
Ca1U331 0 0
Ca1U121 0 0
Ca1U131 -0.0032(5) -0.0065(5)
Ca1U231 0.0032(5) 0.0065(5)
Ca1U112 -0.0001(6) -0.0181(7)
Ca1U222 0.0001(6) -0.0181(7)
Ca1U332 0 -0.0056(10)
Ca1U122 0 0.0057(6)
Ca1U132 0.0033(5) 0.0016(3)
Ca1U232 -0.0033(5) 0.0016(3)
Ca1U113 -0.0047(13) -0.0128(15)
Ca1U223 0.0038(15) 0.0114(12)
Ca1U333 -0.0018(19) -0.0072(15)
Ca1U123 -0.0009(10) 0.0009(13)
Ca1U133 -0.0001(12) -0.0022(12)
Ca1U233 0.0059(12) -0.0028(11)
Ca1U114 0.0038(15) -0.0114(12)
Ca1U224 -0.0047(13) 0.0128(15)
Ca1U334 -0.0018(19) 0.0072(15)
Ca1U124 -0.0009(10) -0.0009(13)
Ca1U134 0.0059(12) 0.0028(11)
Ca1U234 -0.0001(12) 0.0022(12)
Ca1U115 -0.0062(16) -0.0016(19)
Ca1U225 -0.0062(16) -0.0016(19)
Ca1U335 -0.004(3) 0.003(3)
Ca1U125 0.0077(17) 0.005(2)
Ca1U135 -0.0057(14) 0.001(2)
Ca1U235 -0.0057(14) 0.001(2)
Ca1U116 -0.0130(16) 0.001(2)
Ca1U226 -0.0130(16) -0.001(2)
Ca1U336 -0.0143(16) 0
Ca1U126 -0.0019(17) 0
Ca1U136 0.0012(13) -0.0037(17)
Ca1U236 0.0012(13) 0.0037(17)
Ga2U111 0.0015(7) 0.0001(5)
Ga2U221 -0.0015(7) -0.0001(5)
Ga2U331 0 0
Ga2U121 0 0
Ga2U131 0.0021(3) 0.0003(3)
Ga2U231 -0.0021(3) -0.0003(3)
Ga2U112 0.0006(3) -0.0002(3)
Ga2U222 -0.0006(3) -0.0002(3)
Ga2U332 0 0.0034(3)
Ga2U122 0 0.0000(3)
Ga2U132 0.0015(4) 0.0029(3)
Ga2U232 -0.0015(4) 0.0029(3)
Ga2U113 0.002(2) -0.002(2)
Ga2U223 0.0058(19) -0.002(2)
Ga2U333 0.004(3) -0.004(4)
Ga2U123 0.000(2) 0.000(2)
Ga2U133 0.004(2) 0.003(3)
Ga2U233 0.005(2) 0.004(3)
Ga2U114 0.0058(19) 0.002(2)
Ga2U224 0.002(2) 0.002(2)
Ga2U334 0.004(3) 0.004(4)
Ga2U124 0.000(2) 0.000(2)
Ga2U134 0.005(2) -0.004(3)
Ga2U234 0.004(2) -0.003(3)
Ga2U115 0.008(4) 0.007(4)
Ga2U225 0.008(4) 0.007(4)
Ga2U335 0.011(6) 0.015(7)
Ga2U125 -0.004(4) 0.000(5)
Ga2U135 -0.005(3) 0.003(4)
Ga2U235 -0.005(3) 0.003(4)
Ga2U116 0.010(3) -0.010(2)
Ga2U226 0.010(3) 0.010(2)
Ga2U336 0.012(5) 0
Ga2U126 0.008(3) 0
Ga2U136 0.001(2) -0.005(2)
Ga2U236 0.001(2) 0.005(2)
Ga1U111 0.0027(8) 0
Ga1U221 -0.0013(5) 0
Ga1U331 0.0010(6) 0
Ga1U121 0.0005(5) 0
Ga1U131 0 0.0015(6)
Ga1U231 0 0.0035(5)
Ga1U112 -0.0013(5) 0
Ga1U222 0.0027(8) 0
Ga1U332 0.0010(6) 0
Ga1U122 -0.0005(5) 0
Ga1U132 0 0.0035(5)
Ga1U232 0 -0.0015(6)
Ga1U113 -0.018(3) 0
Ga1U223 -0.001(3) 0
Ga1U333 0.006(8) 0
Ga1U123 -0.0037(16) 0
Ga1U133 0 0.003(2)
Ga1U233 0 -0.008(3)
Ga1U114 -0.001(3) 0
Ga1U224 -0.018(3) 0
Ga1U334 0.006(8) 0
Ga1U124 0.0037(16) 0
Ga1U134 0 -0.008(3)
Ga1U234 0 -0.003(2)
Ga1U115 0.002(5) 0
Ga1U225 0.012(3) 0
Ga1U335 0.018(3) 0
Ga1U125 0.0110(19) 0
Ga1U135 0 -0.011(5)
Ga1U235 0 0.014(4)
Ga1U116 0.012(3) 0
Ga1U226 0.002(5) 0
Ga1U336 0.018(3) 0
Ga1U126 -0.0110(19) 0
Ga1U136 0 0.014(4)
Ga1U236 0 0.011(5)
O1U111 -0.011(4) -0.004(5)
O1U221 0.011(4) 0.004(5)
O1U331 0 0
O1U121 0 0
O1U131 0.003(4) -0.010(4)
O1U231 -0.003(4) 0.010(4)
O1U112 -0.006(4) -0.007(4)
O1U222 0.006(4) -0.007(4)
O1U332 0 0.000(2)
O1U122 0 0.005(4)
O1U132 0.018(4) 0.0012(14)
O1U232 -0.018(4) 0.0012(14)
O1U113 -0.013(11) -0.009(13)
O1U223 0.018(12) -0.025(12)
O1U333 0.013(17) -0.029(16)
O1U123 -0.001(9) 0.007(9)
O1U133 -0.019(8) -0.011(11)
O1U233 -0.009(9) 0.008(11)
O1U114 0.018(12) 0.025(12)
O1U224 -0.013(11) 0.009(13)
O1U334 0.013(17) 0.029(16)
O1U124 -0.001(9) -0.007(9)
O1U134 -0.009(9) -0.008(11)
O1U234 -0.019(8) 0.011(11)
O1U115 -0.008(15) 0.003(18)
O1U225 -0.008(15) 0.003(18)
O1U335 0.03(3) -0.03(3)
O1U125 0.001(19) 0.00(2)
O1U135 -0.005(12) -0.004(13)
O1U235 -0.005(12) -0.004(13)
O1U116 -0.002(15) -0.007(14)
O1U226 -0.002(15) 0.007(14)
O1U336 0.028(19) 0
O1U126 0.002(17) 0
O1U136 -0.004(11) -0.005(10)
O1U236 -0.004(11) 0.005(10)
O3U111 -0.005(3) -0.008(3)
O3U221 0.026(6) 0.027(6)
O3U331 0.010(3) 0.000(3)
O3U121 0.001(3) -0.003(3)
O3U131 -0.007(2) 0.004(2)
O3U231 -0.022(3) -0.005(4)
O3U112 0.006(3) -0.015(3)
O3U222 -0.036(7) 0.014(8)
O3U332 -0.005(3) -0.003(2)
O3U122 0.001(4) -0.025(4)
O3U132 0.000(2) 0.007(2)
O3U232 0.026(4) -0.005(4)
O3U113 -0.012(9) 0.010(9)
O3U223 -0.037(11) 0.009(12)
O3U333 -0.008(8) -0.006(7)
O3U123 -0.017(8) 0.002(8)
O3U133 0.017(6) -0.007(6)
O3U233 0.011(7) -0.007(6)
O3U114 0.034(8) 0.008(7)
O3U224 -0.008(11) 0.053(9)
O3U334 -0.020(7) -0.006(6)
O3U124 -0.004(7) 0.009(6)
O3U134 -0.011(7) 0.008(6)
O3U234 -0.009(8) -0.017(5)
O3U115 -0.001(9) 0.029(11)
O3U225 0.006(10) 0.019(10)
O3U335 -0.003(7) -0.008(8)
O3U125 -0.003(6) 0.019(8)
O3U135 -0.008(6) 0.018(7)
O3U235 0.017(6) 0.011(7)
O3U116 -0.010(11) 0.003(11)
O3U226 -0.017(12) -0.002(12)
O3U336 0.017(8) -0.005(10)
O3U126 -0.012(9) -0.012(9)
O3U136 -0.006(8) -0.020(7)
O3U236 0.019(7) 0.011(9)
O2U111 0.065(15) 0
O2U221 -0.065(15) 0
O2U331 0 0
O2U121 0 0
O2U131 0 0.012(4)
O2U231 0 -0.012(4)
O2U112 0.066(17) 0
O2U222 -0.066(17) 0
O2U332 0 0
O2U122 0 0
O2U132 0 -0.002(3)
O2U232 0 -0.002(3)
O2U113 0.11(2) 0
O2U223 0.10(3) 0
O2U333 0.021(15) 0
O2U123 0.084(19) 0
O2U133 0 -0.010(11)
O2U233 0 -0.014(12)
O2U114 0.10(3) 0
O2U224 0.11(2) 0
O2U334 0.021(15) 0
O2U124 0.084(19) 0
O2U134 0 0.014(12)
O2U234 0 0.010(11)
O2U115 0.05(2) 0
O2U225 0.05(2) 0
O2U335 0.00(2) 0
O2U125 0.04(2) 0
O2U135 0 -0.023(11)
O2U235 0 -0.023(11)
O2U116 0.05(3) 0
O2U226 0.05(3) 0
O2U336 0.00(2) 0
O2U126 0.04(3) 0
O2U136 0 0.013(14)
O2U236 0 -0.013(14)