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Ternary fluorides BaMF4 (M=Zn, Mg and Mn) at low temperatures

Authors:

Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen

Journal:

Acta Crystallographica Section B 65 576-586 (2009)

DOI:

https://doi.org/10.1107/s0108768109027177

B-IncStrDB ID: 3392EBsfnU Entry date: 2010-11-08 Last revision: 2021-12-12

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(BaMnF4_10K)

Chemical data

Structural Formula Sum: Ba1 F4 Mn1 [ Help ]

Formula weight: 268.3 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21(1/21/2γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 4.198368(14) Å [ Help ]

b: 15.05560(10) Å [ Help ]

c: 6.00025(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90.0853(2) ° [ Help ]

Volume: 379.269(3) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.50000 0.50000 0.39487

Z: 4 [ Help ]

Cell determination reflection Nb.: 3614 [ Help ]

θ(min) for cell determination: 2.6751 ° [ Help ]

θ(max) for cell determination: 36.7821 ° [ Help ]

Cell measurement temperature: 10 K [ Help ]

μ: 13.406 mm-1 [ Help ]

Minimum transmission factor: 0.218 [ Help ]

Maximum transmission factor: 0.338 [ Help ]

Absorption correction type: gaussian [ Help ]

Absorption correction remarks: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) Numerical absorption correction based on gaussian integration over a multifaceted crystal model [ Help ]

Experimental remarks: Low temperature measurement; Helijet Oxford diffraction [ Help ]

Refinement details

Refinement remarks: Refined in four dimensional space, non-standard setting Twinned crystal: Twin matrix (1 0 0, 0 -1 0, 0 0 1) Crenel function for Ba-atom Inversion twinning tested—Flack parameter 0 [ Help ]

Total nb. of reflections: 6397 [ Help ]

Nb. of observed reflections: 5653 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0416 [ Help ]

wR(obs): 0.0488 [ Help ]

R(all): 0.0485 [ Help ]

wR(all): 0.0496 [ Help ]

S(all): 1.76 [ Help ]

S(obs): 1.84 [ Help ]

Nb. of reflections: 6397 [ Help ]

Nb. of parameters: 89 [ Help ]

Number of constraints: 4 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0134 [ Help ]

Δ/σ(mean): 0.0035 [ Help ]

Δρ(max): 5.19 e_Å-3 [ Help ]

Δρ(min): -5.71 e_Å-3 [ Help ]

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

Extinction coefficient: 20(17) [ Help ]

Absolute structure remarks: Inversion twin tested [ 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 0.5036(5) 0.33738(4) 0.44756(15) Uani 0.00334(6) 4 0.644(3) d ? ? ?
Ba2 Ba 0.5036(5) 0.3538(2) 0.48008(18) Uani 0.00334(6) 4 0.356(3) d ? ? ?
Mn Mn 0.0037(5) 0.41624(5) 0 Uiso 0.00329(13) 4 1 d ? ? ?
F1 F -0.0002(11) 0.33707(18) 0.7195(5) Uiso 0.0071(6) 4 1 d ? ? ?
F2 F -0.0012(9) 0.2997(2) 0.1958(4) Uiso 0.0057(5) 4 1 d ? ? ?
F3 F -0.0042(7) 0.4639(2) 0.3368(4) Uiso 0.0078(5) 4 1 d ? ? ?
F4 F 0.5021(9) 0.42167(18) 0.0197(4) Uiso 0.0071(5) 4 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Ba1 Ba 0.00274(12) 0.00334(12) 0.00395(9) 0.00047(13) 0.00036(15) 0.00085(9)
Ba2 Ba 0.00274(12) 0.00334(12) 0.00395(9) 0.00047(13) 0.00036(15) 0.00085(9)

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

Wave vector code q_x q_y q_z
1 0.50000 0.50000 0.39487
2 1.00000 1.00000 0.78974

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
Ba1 0.4311(11) 0.644(3)
Ba2 0.9524(11) 0.356(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
Ba2x1 Ba2 x 1
Ba2y1 Ba2 y 1
Ba2z1 Ba2 z 1
Ba2x2 Ba2 x 2
Ba2y2 Ba2 y 2
Ba2z2 Ba2 z 2
Mnx1 Mn x 1
Mny1 Mn y 1
Mnz1 Mn z 1
Mnx2 Mn x 2
Mny2 Mn y 2
Mnz2 Mn z 2
F1x1 F1 x 1
F1y1 F1 y 1
F1z1 F1 z 1
F1x2 F1 x 2
F1y2 F1 y 2
F1z2 F1 z 2
F2x1 F2 x 1
F2y1 F2 y 1
F2z1 F2 z 1
F2x2 F2 x 2
F2y2 F2 y 2
F2z2 F2 z 2
F3x1 F3 x 1
F3y1 F3 y 1
F3z1 F3 z 1
F3x2 F3 x 2
F3y2 F3 y 2
F3z2 F3 z 2
F4x1 F4 x 1
F4y1 F4 y 1
F4z1 F4 z 1
F4x2 F4 x 2
F4y2 F4 y 2
F4z2 F4 z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba1x1 0.0056(6) -0.0044(5)
Ba1y1 0 -0.00091(9)
Ba1z1 0.01414(18) -0.00612(17)
Ba1x2 0 -0.0112(6)
Ba1y2 -0.00380(7) 0
Ba1z2 0 0
Ba2x1 0 0
Ba2y1 0 -0.0123(3)
Ba2z1 0 0.0316(14)
Ba2x2 -0.0088(7) 0.0071(7)
Ba2y2 0.0059(3) 0
Ba2z2 0 -0.0271(10)
Mnx1 -0.0078(2) 0.00296(18)
Mny1 0 0.00121(5)
Mnz1 0.00298(11) 0
Mnx2 0 0
Mny2 0.00068(11) -0.00443(7)
Mnz2 0.00418(13) 0
F1x1 -0.0121(8) 0.0260(7)
F1y1 -0.0081(2) -0.0054(2)
F1z1 0.0097(4) 0.0047(5)
F1x2 0 0
F1y2 -0.0018(2) 0.0046(2)
F1z2 -0.0054(5) -0.0080(5)
F2x1 -0.0417(8) -0.0225(8)
F2y1 0 0.0031(2)
F2z1 0 0.0047(5)
F2x2 0 0
F2y2 0.0024(2) -0.0034(2)
F2z2 0.0093(5) 0.0039(5)
F3x1 0.0470(8) 0.0341(8)
F3y1 -0.0034(2) 0
F3z1 0.0074(5) 0.0053(5)
F3x2 0 0
F3y2 0.0045(2) 0.0035(2)
F3z2 -0.0055(5) 0
F4x1 0.0024(7) 0
F4y1 0.0120(3) -0.0217(3)
F4z1 -0.0133(6) -0.0344(5)
F4x2 0 0
F4y2 0 0.0048(3)
F4z2 0 -0.0039(5)