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This article reports a comprehensive investigation of the average and local structure of La5.6WO12−δ, which has excellent mixed proton, electron and oxide ion conduction suitable for device applications. Synchrotron X-ray and neutron powder diffraction show that a cubic fluorite supercell describes the average structure, with highly disordered lanthanum and oxide positions. On average, the tungsten sites are sixfold coordinated and a trace [3.7 (1.3)%] of anti-site disorder is detected. In addition to sharp Bragg reflections, strong diffuse neutron scattering is observed, which hints at short-range order. Plausible local configurations are considered and it is shown that the defect chemistry implies a simple `chemical exchange' interaction that favours ordered WO6 octahedra. The local model is confirmed by synchrotron X-ray pair distribution function analysis and EXAFS experiments performed at the La K and W L3 edges. It is shown that ordered domains of ∼3.5 nm are found, implying that mixed conduction in La5.6WO12−δ is associated with a defective glassy-like anion sublattice. The origins of this ground state are proposed to lie in the non-bipartite nature of the face-centred cubic lattice and the pairwise interactions which link the orientation of neighbouring octahedral WO6 sites. This `function through frustration' could provide a means of designing new mixed conductors.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600576716006415/kc5035sup1.cif
Contains datablock LA_A_D2B_298K_FM-3M__publ

Computing details top

Program(s) used to refine structure: GSAS.

Lanthanum tungstate top
Crystal data top
O23.33W4.14·La4.05O31.01·La23.14·W0.86Dx = 6.626 Mg m3
Mr = 5567.17Melting point: 2230 K
Cubic, Fm3mNeutron radiation, λ = 1.594657 Å
Hall symbol: -F 4 2 3µ = 0.02 mm1
a = 11.17434 (5) ÅT = 298 K
V = 1395.29 (2) Å3white
Z = 1cylinder, 40 × 6 mm
F(000) = 563.68Specimen preparation: Prepared at 1673 K
Data collection top
D2B
diffractometer
Scan method: step
Radiation source: nuclear reactor, ILLAbsorption correction: for a cylinder mounted on the φ axis
GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 0.30000E-01 Correction is not refined.
Specimen mounting: vanadium canTmin = 0.922, Tmax = 0.923
Data collection mode: transmission2θmin = 10°, 2θmax = 158°, 2θstep = 0.05°
Refinement top
Refinement on F2Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 55.958 #2(GV) = -128.612 #3(GW) = 125.664 #4(LX) = 2.776 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 11.3942 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
Least-squares matrix: full23 parameters
Rp = 0.0400 restraints
Rwp = 0.05510 constraints
Rexp = 0.033Primary atom site location: heavy-atom method
R(F2) = 0.02636Secondary atom site location: difference Fourier map
2959 data points(Δ/σ)max = 0.01
Excluded region(s): <10 deg and >158 degBackground function: GSAS Background function number 1 with 36 terms. Shifted Chebyshev function of 1st kind 1: 76.6373 2: 6.84654 3: 0.486319 4: -1.42335 5: 3.11095 6: -0.840511 7: 1.58166 8: -2.73080 9: 1.82030 10: 3.04676 11: -3.06427 12: -1.07405 13: 2.83221 14: -0.665111 15: -0.814509 16: 0.723053 17: -0.344677 18: 0.510620 19: 0.241048 20: -0.528622 21: 0.609720 22: -4.899330E-0223: -1.02585 24: 0.679135 25: 0.102287 26: -0.340689 27: 0.175041 28: -0.632512 29: 7.004350E-0230: 0.280029 31: -0.446801 32: 0.375308 33: 0.238395 34: -0.167648 35: -0.279012 36: -6.408910E-02
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
W10.00.00.00.008261.036 (21)
LA10.50.50.50.011621.013 (13)
LA20.00.23573 (18)0.23573 (18)0.007890.482 (6)
W20.00.23573 (18)0.23573 (18)0.007890.018 (6)
O10.1120 (2)0.1120 (2)0.0646 (3)0.024830.243 (4)
O20.36644 (10)0.36644 (10)0.36644 (10)0.018410.969 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
W10.0083 (14)0.0083 (14)0.0083 (14)0.00.00.0
LA10.0116 (9)0.0116 (9)0.0116 (9)0.00.00.0
LA20.0087 (9)0.0075 (13)0.0075 (13)0.00.00.0016 (12)
W20.0087 (9)0.0075 (13)0.0075 (13)0.00.00.0016 (12)
O10.0160 (18)0.0160 (18)0.042 (3)0.0034 (9)0.0093 (11)0.0093 (11)
O20.0184 (4)0.0184 (4)0.0184 (4)0.0017 (4)0.0017 (4)0.0017 (4)
Geometric parameters (Å, º) top
W1—O11.912 (3)LA2—LA2lxi3.9700 (5)
W1—O1i1.912 (3)LA2—LA2lxii3.9700 (5)
W1—O1ii1.912 (3)LA2—LA2lxiii3.9700 (5)
W1—O1iii1.912 (3)LA2—LA2lxiv3.9700 (5)
W1—O1iv1.912 (3)LA2—W2lx0.451 (6)
W1—O1v1.912 (3)LA2—O12.671 (3)
W1—O1vi1.912 (3)LA2—O1i2.084 (5)
W1—O1vii1.912 (3)LA2—O1ii2.671 (3)
W1—O1viii1.912 (3)LA2—O1iv2.084 (5)
W1—O1ix1.912 (3)LA2—O1xx2.671 (3)
W1—O1x1.912 (3)LA2—O1xxiii2.671 (3)
W1—O1xi1.912 (3)LA2—O1lxv3.073 (3)
W1—O1xii1.912 (3)LA2—O1lx3.073 (3)
W1—O1xiii1.912 (3)LA2—O1lxvi3.073 (3)
W1—O1xiv1.912 (3)LA2—O1lxvii2.512 (3)
W1—O1xv1.912 (3)LA2—O1lxviii3.073 (3)
W1—O1xvi1.912 (3)LA2—O1lxix2.512 (3)
W1—O1xvii1.912 (3)LA2—O2lxx2.3799 (6)
W1—O1xviii1.912 (3)LA2—O2lxi2.3799 (6)
W1—O1xix1.912 (3)LA2—O2lxiii2.3799 (6)
W1—O1xx1.912 (3)LA2—O2lxiv2.3799 (6)
W1—O1xxi1.912 (3)W2—LA2lx0.451 (6)
W1—O1xxii1.912 (3)W2—W2lx0.451 (6)
W1—O1xxiii1.912 (3)W2—O12.671 (3)
LA1—LA2xxiv3.9572 (2)W2—O1i2.084 (5)
LA1—LA2xxv3.9572 (2)W2—O1ii2.671 (3)
LA1—LA2xxvi3.9572 (2)W2—O1iv2.084 (5)
LA1—LA2xxvii3.9572 (2)W2—O1xx2.671 (3)
LA1—LA2xxviii3.9572 (2)W2—O1xxiii2.671 (3)
LA1—LA2xxix3.9572 (2)W2—O1lxvii2.512 (3)
LA1—LA2xxx3.9572 (2)W2—O1lxix2.512 (3)
LA1—LA2xxxi3.9572 (2)W2—O2lxx2.3799 (6)
LA1—LA2xxxii3.9572 (2)W2—O2lxi2.3799 (6)
LA1—LA2xxxiii3.9572 (2)W2—O2lxiii2.3799 (6)
LA1—LA2xxxiv3.9572 (2)W2—O2lxiv2.3799 (6)
LA1—LA2xxxv3.9572 (2)O1—W11.912 (3)
LA1—LA2xxxvi3.9572 (2)O1—LA22.671 (3)
LA1—LA2xxxvii3.9572 (2)O1—LA2i2.671 (3)
LA1—LA2xxxviii3.9572 (2)O1—LA2ii2.084 (5)
LA1—LA2xxxix3.9572 (2)O1—LA2lx3.073 (3)
LA1—LA2xl3.9572 (2)O1—LA2lxi3.073 (3)
LA1—LA2xli3.9572 (2)O1—LA2lxiv2.512 (3)
LA1—LA2xlii3.9572 (2)O1—W22.671 (3)
LA1—LA2xliii3.9572 (2)O1—W2i2.671 (3)
LA1—LA2xliv3.9572 (2)O1—W2ii2.084 (5)
LA1—LA2xlv3.9572 (2)O1—W2lxiv2.512 (3)
LA1—LA2xlvi3.9572 (2)O1—O1i0.750 (5)
LA1—LA2xlvii3.9572 (2)O1—O1ii0.750 (5)
LA1—O22.5851 (18)O1—O1iii1.443 (6)
LA1—O2xlviii2.5851 (18)O1—O1iv2.043 (4)
LA1—O2xlix2.5851 (18)O1—O1v2.043 (4)
LA1—O2l2.5851 (18)O1—O1xix2.043 (4)
LA1—O2li2.5851 (18)O1—O1xxii2.043 (4)
LA1—O2lii2.5851 (18)O2—LA12.5851 (18)
LA1—O2liii2.5851 (18)O2—LA2xxvii2.3799 (6)
LA1—O2liv2.5851 (18)O2—LA2xxx2.3799 (6)
LA2—LA1lv3.9572 (2)O2—LA2xxxiv2.3799 (6)
LA2—LA1lvi3.9572 (2)O2—LA2xxxviii2.3799 (6)
LA2—LA2i3.725 (3)O2—LA2xliii2.3799 (6)
LA2—LA2ii3.725 (3)O2—LA2xlvii2.3799 (6)
LA2—LA2iv3.725 (3)O2—W2xxvii2.3799 (6)
LA2—LA2lvii3.725 (3)O2—W2xxx2.3799 (6)
LA2—LA2xxvii3.9700 (5)O2—W2xxxiv2.3799 (6)
LA2—LA2lviii3.9700 (5)O2—W2xxxviii2.3799 (6)
LA2—LA2lix3.9700 (5)O2—W2xliii2.3799 (6)
LA2—LA2lx0.451 (6)O2—W2xlvii2.3799 (6)
LA2—LA2xxx3.9700 (5)
O1—W1—O1i22.62 (16)O1xvii—W1—O1xxiii64.61 (4)
O1—W1—O1ii22.62 (16)O1xviii—W1—O1xix115.39 (4)
O1—W1—O1iii44.35 (19)O1xviii—W1—O1xx93.75 (13)
O1—W1—O1iv64.61 (4)O1xviii—W1—O1xxi22.62 (16)
O1—W1—O1v64.61 (4)O1xviii—W1—O1xxii135.65 (19)
O1—W1—O1vi93.75 (13)O1xviii—W1—O1xxiii115.39 (4)
O1—W1—O1vii115.39 (4)O1xix—W1—O1xx135.65 (19)
O1—W1—O1viii93.75 (13)O1xix—W1—O1xxi93.75 (13)
O1—W1—O1ix98.19 (7)O1xix—W1—O1xxii22.62 (16)
O1—W1—O1x115.39 (4)O1xix—W1—O1xxiii115.39 (4)
O1—W1—O1xi98.19 (7)O1xx—W1—O1xxi115.39 (4)
O1—W1—O1xii180.0O1xx—W1—O1xxii115.39 (4)
O1—W1—O1xiii157.38 (16)O1xx—W1—O1xxiii22.62 (16)
O1—W1—O1xiv157.38 (16)O1xxi—W1—O1xxii115.39 (4)
O1—W1—O1xv135.65 (19)O1xxi—W1—O1xxiii135.65 (19)
O1—W1—O1xvi115.39 (4)O1xxii—W1—O1xxiii93.75 (13)
O1—W1—O1xvii115.39 (4)O2—LA1—O2xlviii70.5288 (4)
O1—W1—O1xviii86.25 (13)O2—LA1—O2xlix70.5288 (2)
O1—W1—O1xix64.61 (4)O2—LA1—O2l70.5288 (2)
O1—W1—O1xx86.25 (13)O2—LA1—O2li109.4712 (2)
O1—W1—O1xxi81.81 (7)O2—LA1—O2lii109.4712 (4)
O1—W1—O1xxii64.61 (4)O2—LA1—O2liii109.4712 (2)
O1—W1—O1xxiii81.81 (7)O2—LA1—O2liv180.0
O1i—W1—O1ii22.62 (16)O2xlviii—LA1—O2xlix109.4712 (2)
O1i—W1—O1iii64.61 (4)O2xlviii—LA1—O2l109.4712 (2)
O1i—W1—O1iv44.35 (19)O2xlviii—LA1—O2li70.5288 (2)
O1i—W1—O1v64.61 (4)O2xlviii—LA1—O2lii180.0
O1i—W1—O1vi98.19 (7)O2xlviii—LA1—O2liii70.5288 (2)
O1i—W1—O1vii93.75 (13)O2xlviii—LA1—O2liv109.4712 (4)
O1i—W1—O1viii115.39 (4)O2xlix—LA1—O2l109.4712 (4)
O1i—W1—O1ix93.75 (13)O2xlix—LA1—O2li70.5288 (4)
O1i—W1—O1x98.19 (7)O2xlix—LA1—O2lii70.5288 (2)
O1i—W1—O1xi115.39 (4)O2xlix—LA1—O2liii180.0
O1i—W1—O1xii157.38 (16)O2xlix—LA1—O2liv109.4712 (2)
O1i—W1—O1xiii180.0O2l—LA1—O2li180.0
O1i—W1—O1xiv157.38 (16)O2l—LA1—O2lii70.5288 (2)
O1i—W1—O1xv115.39 (4)O2l—LA1—O2liii70.5288 (4)
O1i—W1—O1xvi135.65 (19)O2l—LA1—O2liv109.4712 (2)
O1i—W1—O1xvii115.39 (4)O2li—LA1—O2lii109.4712 (2)
O1i—W1—O1xviii81.81 (7)O2li—LA1—O2liii109.4712 (4)
O1i—W1—O1xix86.25 (13)O2li—LA1—O2liv70.5288 (2)
O1i—W1—O1xx64.61 (4)O2lii—LA1—O2liii109.4712 (2)
O1i—W1—O1xxi86.25 (13)O2lii—LA1—O2liv70.5288 (4)
O1i—W1—O1xxii81.81 (7)O2liii—LA1—O2liv70.5288 (2)
O1i—W1—O1xxiii64.61 (4)LA2i—LA2—LA2ii60.0000 (1)
O1ii—W1—O1iii64.61 (4)LA2i—LA2—LA2iv90.0
O1ii—W1—O1iv64.61 (4)LA2i—LA2—LA2lvii120.0000 (1)
O1ii—W1—O1v44.35 (19)LA2i—LA2—LA2lx120.0000 (1)
O1ii—W1—O1vi115.39 (4)LA2i—LA2—W2lx120.0000 (1)
O1ii—W1—O1vii98.19 (7)LA2i—LA2—O145.79 (5)
O1ii—W1—O1viii98.19 (7)LA2i—LA2—O1i44.45 (7)
O1ii—W1—O1ix115.39 (4)LA2i—LA2—O1ii33.11 (8)
O1ii—W1—O1x93.75 (13)LA2i—LA2—O1iv77.04 (8)
O1ii—W1—O1xi93.75 (13)LA2i—LA2—O1xx79.92 (6)
O1ii—W1—O1xii157.38 (16)LA2i—LA2—O1xxiii88.02 (8)
O1ii—W1—O1xiii157.38 (16)LA2i—LA2—O1lxvii133.00 (5)
O1ii—W1—O1xiv180.0LA2i—LA2—O1lxix106.01 (6)
O1ii—W1—O1xv115.39 (4)LA2i—LA2—O2lxx151.33 (6)
O1ii—W1—O1xvi115.39 (4)LA2i—LA2—O2lxi89.46 (6)
O1ii—W1—O1xvii135.65 (19)LA2i—LA2—O2lxiii95.98 (4)
O1ii—W1—O1xviii64.61 (4)LA2i—LA2—O2lxiv38.50 (7)
O1ii—W1—O1xix81.81 (7)LA2ii—LA2—LA2iv120.0000 (1)
O1ii—W1—O1xx81.81 (7)LA2ii—LA2—LA2lvii90.0000 (4)
O1ii—W1—O1xxi64.61 (4)LA2ii—LA2—LA2lx120.0000 (2)
O1ii—W1—O1xxii86.25 (13)LA2ii—LA2—W2lx120.0000 (2)
O1ii—W1—O1xxiii86.25 (13)LA2ii—LA2—O133.11 (8)
O1iii—W1—O1iv93.75 (13)LA2ii—LA2—O1i44.45 (7)
O1iii—W1—O1v93.75 (13)LA2ii—LA2—O1ii45.79 (5)
O1iii—W1—O1vi64.61 (4)LA2ii—LA2—O1iv77.04 (8)
O1iii—W1—O1vii157.38 (16)LA2ii—LA2—O1xx88.02 (8)
O1iii—W1—O1viii64.61 (4)LA2ii—LA2—O1xxiii79.92 (6)
O1iii—W1—O1ix81.81 (7)LA2ii—LA2—O1lxvii133.00 (5)
O1iii—W1—O1x157.38 (16)LA2ii—LA2—O1lxix106.01 (6)
O1iii—W1—O1xi81.81 (7)LA2ii—LA2—O2lxx95.98 (4)
O1iii—W1—O1xii135.65 (19)LA2ii—LA2—O2lxi38.50 (7)
O1iii—W1—O1xiii115.39 (4)LA2ii—LA2—O2lxiii151.33 (6)
O1iii—W1—O1xiv115.39 (4)LA2ii—LA2—O2lxiv89.46 (6)
O1iii—W1—O1xv180.0LA2iv—LA2—LA2lvii60.0000 (1)
O1iii—W1—O1xvi86.25 (13)LA2iv—LA2—LA2lx120.0000 (1)
O1iii—W1—O1xvii86.25 (13)LA2iv—LA2—W2lx120.0000 (1)
O1iii—W1—O1xviii115.39 (4)LA2iv—LA2—O188.02 (8)
O1iii—W1—O1xix22.62 (16)LA2iv—LA2—O1i77.04 (8)
O1iii—W1—O1xx115.39 (4)LA2iv—LA2—O1ii79.92 (6)
O1iii—W1—O1xxi98.19 (7)LA2iv—LA2—O1iv44.45 (7)
O1iii—W1—O1xxii22.62 (16)LA2iv—LA2—O1xx33.11 (8)
O1iii—W1—O1xxiii98.19 (7)LA2iv—LA2—O1xxiii45.79 (5)
O1iv—W1—O1v93.75 (13)LA2iv—LA2—O1lxvii106.01 (6)
O1iv—W1—O1vi81.81 (7)LA2iv—LA2—O1lxix133.00 (5)
O1iv—W1—O1vii64.61 (4)LA2iv—LA2—O2lxx89.46 (6)
O1iv—W1—O1viii157.38 (16)LA2iv—LA2—O2lxi151.33 (6)
O1iv—W1—O1ix64.61 (4)LA2iv—LA2—O2lxiii38.50 (7)
O1iv—W1—O1x81.81 (7)LA2iv—LA2—O2lxiv95.98 (4)
O1iv—W1—O1xi157.38 (16)LA2lvii—LA2—LA2lx120.0000 (2)
O1iv—W1—O1xii115.39 (4)LA2lvii—LA2—W2lx120.0000 (2)
O1iv—W1—O1xiii135.65 (19)LA2lvii—LA2—O179.92 (6)
O1iv—W1—O1xiv115.39 (4)LA2lvii—LA2—O1i77.04 (8)
O1iv—W1—O1xv86.25 (13)LA2lvii—LA2—O1ii88.02 (8)
O1iv—W1—O1xvi180.0LA2lvii—LA2—O1iv44.45 (7)
O1iv—W1—O1xvii86.25 (13)LA2lvii—LA2—O1xx45.79 (5)
O1iv—W1—O1xviii98.19 (7)LA2lvii—LA2—O1xxiii33.11 (8)
O1iv—W1—O1xix115.39 (4)LA2lvii—LA2—O1lxvii106.01 (6)
O1iv—W1—O1xx22.62 (16)LA2lvii—LA2—O1lxix133.00 (5)
O1iv—W1—O1xxi115.39 (4)LA2lvii—LA2—O2lxx38.50 (7)
O1iv—W1—O1xxii98.19 (7)LA2lvii—LA2—O2lxi95.98 (4)
O1iv—W1—O1xxiii22.62 (16)LA2lvii—LA2—O2lxiii89.46 (6)
O1v—W1—O1vi157.38 (16)LA2lvii—LA2—O2lxiv151.33 (6)
O1v—W1—O1vii81.81 (7)LA2lx—LA2—W2lx0.0
O1v—W1—O1viii81.81 (7)LA2lx—LA2—O1150.72 (8)
O1v—W1—O1ix157.38 (16)LA2lx—LA2—O1i159.74 (10)
O1v—W1—O1x64.61 (4)LA2lx—LA2—O1ii150.72 (8)
O1v—W1—O1xi64.61 (4)LA2lx—LA2—O1iv159.74 (10)
O1v—W1—O1xii115.39 (4)LA2lx—LA2—O1xx150.72 (8)
O1v—W1—O1xiii115.39 (4)LA2lx—LA2—O1xxiii150.72 (8)
O1v—W1—O1xiv135.65 (19)LA2lx—LA2—O1lxvii16.69 (8)
O1v—W1—O1xv86.25 (13)LA2lx—LA2—O1lxix16.69 (8)
O1v—W1—O1xvi86.25 (13)LA2lx—LA2—O2lxx84.56 (7)
O1v—W1—O1xvii180.0LA2lx—LA2—O2lxi84.56 (7)
O1v—W1—O1xviii22.62 (16)LA2lx—LA2—O2lxiii84.56 (7)
O1v—W1—O1xix98.19 (7)LA2lx—LA2—O2lxiv84.56 (7)
O1v—W1—O1xx98.19 (7)W2lx—LA2—O1150.72 (8)
O1v—W1—O1xxi22.62 (16)W2lx—LA2—O1i159.74 (10)
O1v—W1—O1xxii115.39 (4)W2lx—LA2—O1ii150.72 (8)
O1v—W1—O1xxiii115.39 (4)W2lx—LA2—O1iv159.74 (10)
O1vi—W1—O1vii115.39 (4)W2lx—LA2—O1xx150.72 (8)
O1vi—W1—O1viii93.75 (13)W2lx—LA2—O1xxiii150.72 (8)
O1vi—W1—O1ix22.62 (16)W2lx—LA2—O1lxvii16.69 (8)
O1vi—W1—O1x135.65 (19)W2lx—LA2—O1lxix16.69 (8)
O1vi—W1—O1xi115.39 (4)W2lx—LA2—O2lxx84.56 (7)
O1vi—W1—O1xii86.25 (13)W2lx—LA2—O2lxi84.56 (7)
O1vi—W1—O1xiii81.81 (7)W2lx—LA2—O2lxiii84.56 (7)
O1vi—W1—O1xiv64.61 (4)W2lx—LA2—O2lxiv84.56 (7)
O1vi—W1—O1xv115.39 (4)O1—LA2—O1i11.34 (8)
O1vi—W1—O1xvi98.19 (7)O1—LA2—O1ii16.14 (11)
O1vi—W1—O1xvii22.62 (16)O1—LA2—O1iv49.00 (16)
O1vi—W1—O1xviii180.0O1—LA2—O1xx58.57 (16)
O1vi—W1—O1xix64.61 (4)O1—LA2—O1xxiii55.88 (15)
O1vi—W1—O1xx86.25 (13)O1—LA2—O1lxvii165.94 (10)
O1vi—W1—O1xxi157.38 (16)O1—LA2—O1lxix134.49 (12)
O1vi—W1—O1xxii44.35 (19)O1—LA2—O2lxx105.54 (8)
O1vi—W1—O1xxiii64.61 (4)O1—LA2—O2lxi71.35 (6)
O1vii—W1—O1viii135.65 (19)O1—LA2—O2lxiii119.01 (12)
O1vii—W1—O1ix93.75 (13)O1—LA2—O2lxiv84.10 (7)
O1vii—W1—O1x22.62 (16)O1i—LA2—O1ii11.34 (8)
O1vii—W1—O1xi115.39 (4)O1i—LA2—O1iv40.51 (19)
O1vii—W1—O1xii64.61 (4)O1i—LA2—O1xx49.00 (16)
O1vii—W1—O1xiii86.25 (13)O1i—LA2—O1xxiii49.00 (16)
O1vii—W1—O1xiv81.81 (7)O1i—LA2—O1lxvii176.44 (5)
O1vii—W1—O1xv22.62 (16)O1i—LA2—O1lxix143.05 (17)
O1vii—W1—O1xvi115.39 (4)O1i—LA2—O2lxx107.82 (10)
O1vii—W1—O1xvii98.19 (7)O1i—LA2—O2lxi82.63 (7)
O1vii—W1—O1xviii64.61 (4)O1i—LA2—O2lxiii107.82 (10)
O1vii—W1—O1xix180.0O1i—LA2—O2lxiv82.63 (7)
O1vii—W1—O1xx44.35 (19)O1ii—LA2—O1iv49.00 (16)
O1vii—W1—O1xxi86.25 (13)O1ii—LA2—O1xx55.88 (15)
O1vii—W1—O1xxii157.38 (16)O1ii—LA2—O1xxiii58.57 (16)
O1vii—W1—O1xxiii64.61 (4)O1ii—LA2—O1lxvii165.94 (10)
O1viii—W1—O1ix115.39 (4)O1ii—LA2—O1lxix134.49 (12)
O1viii—W1—O1x115.39 (4)O1ii—LA2—O2lxx119.01 (12)
O1viii—W1—O1xi22.62 (16)O1ii—LA2—O2lxi84.10 (7)
O1viii—W1—O1xii86.25 (13)O1ii—LA2—O2lxiii105.54 (8)
O1viii—W1—O1xiii64.61 (4)O1ii—LA2—O2lxiv71.35 (6)
O1viii—W1—O1xiv81.81 (7)O1iv—LA2—O1xx11.34 (8)
O1viii—W1—O1xv115.39 (4)O1iv—LA2—O1xxiii11.34 (8)
O1viii—W1—O1xvi22.62 (16)O1iv—LA2—O1lxvii143.05 (17)
O1viii—W1—O1xvii98.19 (7)O1iv—LA2—O1lxix176.44 (5)
O1viii—W1—O1xviii86.25 (13)O1iv—LA2—O2lxx82.63 (7)
O1viii—W1—O1xix44.35 (19)O1iv—LA2—O2lxi107.82 (10)
O1viii—W1—O1xx180.0O1iv—LA2—O2lxiii82.63 (7)
O1viii—W1—O1xxi64.61 (4)O1iv—LA2—O2lxiv107.82 (10)
O1viii—W1—O1xxii64.61 (4)O1xx—LA2—O1xxiii16.14 (11)
O1viii—W1—O1xxiii157.38 (16)O1xx—LA2—O1lxvii134.49 (12)
O1ix—W1—O1x115.39 (4)O1xx—LA2—O1lxix165.94 (10)
O1ix—W1—O1xi135.65 (19)O1xx—LA2—O2lxx84.10 (7)
O1ix—W1—O1xii81.81 (7)O1xx—LA2—O2lxi119.01 (12)
O1ix—W1—O1xiii86.25 (13)O1xx—LA2—O2lxiii71.35 (6)
O1ix—W1—O1xiv64.61 (4)O1xx—LA2—O2lxiv105.54 (8)
O1ix—W1—O1xv98.19 (7)O1xxiii—LA2—O1lxvii134.49 (12)
O1ix—W1—O1xvi115.39 (4)O1xxiii—LA2—O1lxix165.94 (10)
O1ix—W1—O1xvii22.62 (16)O1xxiii—LA2—O2lxx71.35 (6)
O1ix—W1—O1xviii157.38 (16)O1xxiii—LA2—O2lxi105.54 (8)
O1ix—W1—O1xix86.25 (13)O1xxiii—LA2—O2lxiii84.10 (7)
O1ix—W1—O1xx64.61 (4)O1xxiii—LA2—O2lxiv119.01 (12)
O1ix—W1—O1xxi180.0O1lxvii—LA2—O1lxix33.39 (15)
O1ix—W1—O1xxii64.61 (4)O1lxvii—LA2—O2lxx74.28 (7)
O1ix—W1—O1xxiii44.35 (19)O1lxvii—LA2—O2lxi95.13 (9)
O1x—W1—O1xi93.75 (13)O1lxvii—LA2—O2lxiii74.28 (7)
O1x—W1—O1xii64.61 (4)O1lxvii—LA2—O2lxiv95.13 (9)
O1x—W1—O1xiii81.81 (7)O1lxix—LA2—O2lxx95.13 (9)
O1x—W1—O1xiv86.25 (13)O1lxix—LA2—O2lxi74.28 (7)
O1x—W1—O1xv22.62 (16)O1lxix—LA2—O2lxiii95.13 (9)
O1x—W1—O1xvi98.19 (7)O1lxix—LA2—O2lxiv74.28 (7)
O1x—W1—O1xvii115.39 (4)O2lxx—LA2—O2lxi77.68 (9)
O1x—W1—O1xviii44.35 (19)O2lxx—LA2—O2lxiii101.27 (8)
O1x—W1—O1xix157.38 (16)O2lxx—LA2—O2lxiv169.13 (14)
O1x—W1—O1xx64.61 (4)O2lxi—LA2—O2lxiii169.13 (14)
O1x—W1—O1xxi64.61 (4)O2lxi—LA2—O2lxiv101.27 (8)
O1x—W1—O1xxii180.0O2lxiii—LA2—O2lxiv77.68 (9)
O1x—W1—O1xxiii86.25 (13)LA2lx—W2—W2lx0.0
O1xi—W1—O1xii81.81 (7)LA2lx—W2—O1i159.74 (10)
O1xi—W1—O1xiii64.61 (4)LA2lx—W2—O1iv159.74 (10)
O1xi—W1—O1xiv86.25 (13)W2lx—W2—O1i159.74 (10)
O1xi—W1—O1xv98.19 (7)W2lx—W2—O1iv159.74 (10)
O1xi—W1—O1xvi22.62 (16)O1i—W2—O1iv40.51 (19)
O1xi—W1—O1xvii115.39 (4)W1—O1—LA2107.59 (11)
O1xi—W1—O1xviii64.61 (4)W1—O1—LA2i107.59 (11)
O1xi—W1—O1xix64.61 (4)W1—O1—LA2ii137.57 (18)
O1xi—W1—O1xx157.38 (16)W1—O1—LA2lxiv141.13 (16)
O1xi—W1—O1xxi44.35 (19)W1—O1—W2ii137.57 (18)
O1xi—W1—O1xxii86.25 (13)W1—O1—O1i78.69 (8)
O1xi—W1—O1xxiii180.0W1—O1—O1ii78.69 (8)
O1xii—W1—O1xiii22.62 (16)W1—O1—O1iii67.83 (10)
O1xii—W1—O1xiv22.62 (16)LA2—O1—LA2i88.41 (10)
O1xii—W1—O1xv44.35 (19)LA2—O1—LA2ii102.44 (12)
O1xii—W1—O1xvi64.61 (4)LA2—O1—LA2lxiv99.94 (9)
O1xii—W1—O1xvii64.61 (4)LA2—O1—W2ii102.44 (12)
O1xii—W1—O1xviii93.75 (13)LA2—O1—O1i33.11 (8)
O1xii—W1—O1xix115.39 (4)LA2—O1—O1ii81.93 (6)
O1xii—W1—O1xx93.75 (13)LA2—O1—O1iii135.72 (5)
O1xii—W1—O1xxi98.19 (7)LA2i—O1—LA2ii102.44 (12)
O1xii—W1—O1xxii115.39 (4)LA2i—O1—LA2lxiv99.94 (9)
O1xii—W1—O1xxiii98.19 (7)LA2i—O1—W2ii102.44 (12)
O1xiii—W1—O1xiv22.62 (16)LA2i—O1—O1i81.93 (6)
O1xiii—W1—O1xv64.61 (4)LA2i—O1—O1ii33.11 (8)
O1xiii—W1—O1xvi44.35 (19)LA2i—O1—O1iii135.72 (5)
O1xiii—W1—O1xvii64.61 (4)LA2ii—O1—LA2lxiv3.56 (5)
O1xiii—W1—O1xviii98.19 (7)LA2ii—O1—W2ii0.0
O1xiii—W1—O1xix93.75 (13)LA2ii—O1—O1i135.55 (7)
O1xiii—W1—O1xx115.39 (4)LA2ii—O1—O1ii135.55 (7)
O1xiii—W1—O1xxi93.75 (13)LA2ii—O1—O1iii69.74 (10)
O1xiii—W1—O1xxii98.19 (7)LA2lxiv—O1—W2ii3.56 (5)
O1xiii—W1—O1xxiii115.39 (4)LA2lxiv—O1—O1i133.00 (5)
O1xiv—W1—O1xv64.61 (4)LA2lxiv—O1—O1ii133.00 (5)
O1xiv—W1—O1xvi64.61 (4)LA2lxiv—O1—O1iii73.31 (8)
O1xiv—W1—O1xvii44.35 (19)W2ii—O1—O1i135.55 (7)
O1xiv—W1—O1xviii115.39 (4)W2ii—O1—O1ii135.55 (7)
O1xiv—W1—O1xix98.19 (7)W2ii—O1—O1iii69.74 (10)
O1xiv—W1—O1xx98.19 (7)O1i—O1—O1ii60.0000 (2)
O1xiv—W1—O1xxi115.39 (4)O1i—O1—O1iii135.0000 (2)
O1xiv—W1—O1xxii93.75 (13)O1ii—O1—O1iii135.0000 (2)
O1xiv—W1—O1xxiii93.75 (13)LA1—O2—LA2xxvii105.62 (4)
O1xv—W1—O1xvi93.75 (13)LA1—O2—LA2xxx105.62 (4)
O1xv—W1—O1xvii93.75 (13)LA1—O2—LA2xxxiv105.62 (4)
O1xv—W1—O1xviii64.61 (4)LA1—O2—LA2xxxviii105.62 (4)
O1xv—W1—O1xix157.38 (16)LA1—O2—LA2xliii105.62 (4)
O1xv—W1—O1xx64.61 (4)LA1—O2—LA2xlvii105.62 (4)
O1xv—W1—O1xxi81.81 (7)LA2xxvii—O2—LA2xxx103.01 (14)
O1xv—W1—O1xxii157.38 (16)LA2xxvii—O2—LA2xxxiv113.04 (4)
O1xv—W1—O1xxiii81.81 (7)LA2xxvii—O2—LA2xxxviii10.87 (14)
O1xvi—W1—O1xvii93.75 (13)LA2xxvii—O2—LA2xliii113.04 (4)
O1xvi—W1—O1xviii81.81 (7)LA2xxvii—O2—LA2xlvii122.65 (11)
O1xvi—W1—O1xix64.61 (4)LA2xxx—O2—LA2xxxiv122.65 (11)
O1xvi—W1—O1xx157.38 (16)LA2xxx—O2—LA2xxxviii113.04 (4)
O1xvi—W1—O1xxi64.61 (4)LA2xxx—O2—LA2xliii10.87 (14)
O1xvi—W1—O1xxii81.81 (7)LA2xxx—O2—LA2xlvii113.04 (4)
O1xvi—W1—O1xxiii157.38 (16)LA2xxxiv—O2—LA2xxxviii103.01 (14)
O1xvii—W1—O1xviii157.38 (16)LA2xxxiv—O2—LA2xliii113.04 (4)
O1xvii—W1—O1xix81.81 (7)LA2xxxiv—O2—LA2xlvii10.87 (14)
O1xvii—W1—O1xx81.81 (7)LA2xxxviii—O2—LA2xliii122.65 (11)
O1xvii—W1—O1xxi157.38 (16)LA2xxxviii—O2—LA2xlvii113.04 (4)
O1xvii—W1—O1xxii64.61 (4)LA2xliii—O2—LA2xlvii103.01 (14)
Symmetry codes: (i) z, x, y; (ii) y, z, x; (iii) x, y, z; (iv) z, x, y; (v) y, z, x; (vi) z, x, y; (vii) y, z, x; (viii) y, z, x; (ix) x, y, z; (x) z, x, y; (xi) x, y, z; (xii) x, y, z; (xiii) z, x, y; (xiv) y, z, x; (xv) x, y, z; (xvi) z, x, y; (xvii) y, z, x; (xviii) z, x, y; (xix) y, z, x; (xx) y, z, x; (xxi) x, y, z; (xxii) z, x, y; (xxiii) x, y, z; (xxiv) z, x+1/2, y+1/2; (xxv) y, z+1/2, x+1/2; (xxvi) z+1, x+1/2, y+1/2; (xxvii) y, z+1/2, x+1/2; (xxviii) z+1, x+1/2, y+1/2; (xxix) y+1, z+1/2, x+1/2; (xxx) y, x+1/2, z+1/2; (xxxi) z+1, y+1/2, x+1/2; (xxxii) x+1/2, y, z+1/2; (xxxiii) y+1/2, z, x+1/2; (xxxiv) x+1/2, y, z+1/2; (xxxv) y+1/2, z+1, x+1/2; (xxxvi) y+1/2, z+1, x+1/2; (xxxvii) x+1/2, y+1, z+1/2; (xxxviii) z+1/2, y, x+1/2; (xxxix) x+1/2, z+1, y+1/2; (xl) x+1/2, y+1/2, z; (xli) z+1/2, x+1/2, y; (xlii) x+1/2, y+1/2, z+1; (xliii) z+1/2, x+1/2, y; (xliv) z+1/2, x+1/2, y+1; (xlv) x+1/2, y+1/2, z+1; (xlvi) y+1/2, x+1/2, z+1; (xlvii) x+1/2, z+1/2, y; (xlviii) x, y, z+1; (xlix) z+1, x, y; (l) y, z+1, x; (li) z+1, x, y+1; (lii) y+1, z+1, x; (liii) y, z+1, x+1; (liv) x+1, y+1, z+1; (lv) x1/2, y, z1/2; (lvi) x1/2, y1/2, z; (lvii) z, y, x; (lviii) z, x+1/2, y+1/2; (lix) y, z+1/2, x+1/2; (lx) x, y+1/2, z+1/2; (lxi) z+1/2, x, y+1/2; (lxii) y1/2, x, z+1/2; (lxiii) y1/2, z+1/2, x; (lxiv) y+1/2, z+1/2, x; (lxv) y, z+1/2, x+1/2; (lxvi) x, y1/2, z1/2; (lxvii) z, x1/2, y1/2; (lxviii) y, z1/2, x1/2; (lxix) z, x1/2, y1/2; (lxx) x1/2, y, z+1/2.
 

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