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The crystal structures of the leucite analogues Cs2MgSi5O12, Cs2ZnSi5O12 and Rb2MgSi5O12 have been determined by synchrotron X-ray powder diffraction using Rietveld refinement in conjunction with 29Si MAS NMR spectroscopy. These leucites are framework structures with distinct tetrahedral sites (T sites) occupied by Si and a divalent cation (either Mg or Zn in these samples); there is also a monovalent extra-framework cation (either Cs or Rb in these samples). The refined crystal structures were based on the Pbca leucite structure of Cs2CdSi5O12, thus a framework with five ordered Si T sites and one ordered Cd T site was used as the starting model for refinement. 29Si MAS NMR shows five distinct Si T sites for Cs2MgSi5O12 and Rb2MgSi5O12, but six Si T sites for Cs2ZnSi5O12. The refined structures for Cs2MgSi5O12 and Rb2MgSi5O12 were determined with complete T-site ordering, but the refined structure for Cs2ZnSi5O12 was determined with partial disorder of Mg and Si over two of the T sites.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109024860/hw5004sup1.cif
Contains datablocks global, publication_text, 1, 2, 3

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109024860/hw50041sup2.rtv
Contains datablock 1

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109024860/hw50042sup3.rtv
Contains datablock 2

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109024860/hw50043sup4.rtv
Contains datablock 3

Computing details top

For all compounds, data collection: local software; cell refinement: CELREF (Laugier & Bochu, 2003); data reduction: local software; program(s) used to solve structure: coordinates taken from a related compound; program(s) used to refine structure: TOPAS (Coelho, 2000); molecular graphics: Balls and Sticks (Kang & Ozawa, 2004); software used to prepare material for publication: enCIFer (CCDC, 2008).

(1) dicesium magnesium pentasilicate top
Crystal data top
Cs2MgO12Si5Dx = 3.232 (1) Mg m3
Mr = 622.54Synchrotron radiation, λ = 0.993773 Å
Orthorhombic, Pbcaµ = 18.84 (1) mm1
a = 13.6371 (5) ÅT = 298 K
b = 13.6689 (5) ÅParticle morphology: powder
c = 13.7280 (5) Åwhite
V = 2559.0 (2) Å3cylinder, 40 × 0.7 mm
Z = 8Specimen preparation: Prepared at 1773 K and 50000 kPa, cooled at 700 K min1
Data collection top
In-house design
diffractometer
Data collection mode: transmission
Radiation source: SynchrotronScan method: step
Si(111) channel-cut crystal monochromator2θmin = 6°, 2θmax = 75°, 2θstep = 0.01°
Specimen mounting: capillary
Refinement top
Rp = 0.11467 parameters
Rwp = 0.1470 restraints
Rexp = 0.0536 constraints
R(F) = 0.056(Δ/σ)max = 0.001
9801 data pointsBackground function: Chebychev
Excluded region(s): 2-6 degrees and 75-100 degrees 2θ.Preferred orientation correction: None
Profile function: Fundamental Parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cs10.1466 (4)0.1274 (5)0.1374 (4)0.0322 (8)
Cs20.3931 (4)0.3804 (5)0.3920 (3)0.0322 (8)
Mg10.366 (2)0.835 (2)0.916 (2)0.002 (6)
Si10.111 (2)0.657 (2)0.589 (2)0.035 (3)
Si20.597 (2)0.109 (2)0.665 (2)0.035 (3)
Si30.630 (2)0.602 (2)0.131 (2)0.035 (3)
Si40.930 (2)0.377 (3)0.834 (2)0.035 (3)
Si50.825 (2)0.909 (2)0.365 (2)0.035 (3)
O10.479 (3)0.379 (4)0.160 (3)0.034 (3)
O20.144 (4)0.486 (4)0.378 (3)0.034 (3)
O30.390 (3)0.116 (4)0.479 (3)0.034 (3)
O40.754 (3)0.394 (4)0.615 (3)0.034 (3)
O50.614 (1)0.726 (4)0.392 (3)0.034 (3)
O60.346 (4)0.638 (4)0.741 (3)0.034 (3)
O70.955 (3)0.900 (3)0.666 (3)0.034 (3)
O80.639 (4)0.975 (4)0.876 (3)0.034 (3)
O90.863 (3)0.653 (3)0.953 (3)0.034 (3)
O100.210 (3)0.886 (4)0.133 (3)0.034 (3)
O110.143 (3)0.201 (4)0.884 (3)0.034 (3)
O120.930 (3)0.147 (4)0.217 (3)0.034 (3)
Geometric parameters (Å, º) top
Mg1i—O9ii1.81 (4)Cs1i—O1xxiii3.81 (5)
Mg1i—O7iii1.87 (5)Cs1i—O2xxiv3.89 (4)
Mg1i—O4iv1.88 (5)Cs1i—O3xxv3.86 (4)
Mg1i—O11v1.90 (5)Cs1i—O4xxvi3.71 (4)
Si1i—O10vi1.59 (5)Cs1i—O5xxvii3.56 (4)
Si1i—O3v1.60 (4)Cs1i—O6xxviii3.51 (5)
Si1i—O5vii1.63 (6)Cs1i—O7xxix3.05 (4)
Si1i—O1viii1.63 (5)Cs1i—O8xxix3.25 (5)
Si2i—O11ix1.55 (6)Cs1i—O9xxix3.25 (4)
Si2i—O6x1.56 (5)Cs1i—O10xxx3.41 (6)
Si2i—O2xi1.57 (6)Cs1i—O11xxxi3.62 (4)
Si2i—O1xii1.62 (5)Cs1i—O12xxxii3.16 (4)
Si3i—O3xiii1.55 (4)Cs2i—O1i3.40 (4)
Si3i—O12xiv1.57 (5)Cs2i—O2i3.69 (5)
Si3i—O4xv1.59 (5)Cs2i—O3i3.81 (5)
Si3i—O2xvi1.60 (6)Cs2i—O4xxix3.68 (5)
Si4i—O7xvii1.61 (5)Cs2i—O5xxix3.31 (4)
Si4i—O12xii1.64 (5)Cs2i—O6xxviii3.86 (5)
Si4i—O5xviii1.71 (6)Cs2i—O7vii3.22 (5)
Si4i—O8xix1.74 (6)Cs2i—O8x3.46 (4)
Si5i—O9xx1.57 (5)Cs2i—O9xv3.46 (4)
Si5i—O10xvi1.60 (5)Cs2i—O10xxiii3.82 (4)
Si5i—O6xxi1.61 (5)Cs2i—O11xxiv3.59 (5)
Si5i—O8xxii1.67 (6)Cs2i—O12xxv3.57 (5)
O9ii—Mg1i—O7iii125 (2)O7xvii—Si4i—O12xii92 (2)
O9ii—Mg1i—O4iv99 (2)O7xvii—Si4i—O5xviii120 (3)
O9ii—Mg1i—O11v108 (2)O7xvii—Si4i—O8xix112 (2)
O7iii—Mg1i—O4iv103 (2)O12xii—Si4i—O5xviii107 (3)
O7iii—Mg1i—O11v111 (2)O12xii—Si4i—O8xix118 (3)
O4iv—Mg1i—O11v108 (2)O5xviii—Si4i—O8xix107 (2)
O10vi—Si1i—O3v104 (3)O9xx—Si5i—O10xvi102 (2)
O10vi—Si1i—O5vii106 (3)O9xx—Si5i—O6xxi115 (3)
O10vi—Si1i—O1viii107 (3)O9xx—Si5i—O8xxii110 (3)
O3v—Si1i—O5vii120 (2)O10xvi—Si5i—O6xxi97 (3)
O3v—Si1i—O1viii117 (3)O10xvi—Si5i—O8xxii119 (3)
O5vii—Si1i—O1viii103 (3)O6xxi—Si5i—O8xxii114 (2)
O11ix—Si2i—O6x87 (3)Si1xxviii—O1i—Si2xxiv143 (1)
O11ix—Si2i—O2xi110 (3)Si2xxvi—O2i—Si3xxv138.0 (9)
O11ix—Si2i—O1xii108 (3)Si1xxiii—O3i—Si3xxvii164 (1)
O6x—Si2i—O2xi108 (3)Mg1x—O4i—Si3xviii156 (1)
O6x—Si2i—O1xii121 (3)Si1xxi—O5i—Si4xv151 (1)
O2xi—Si2i—O1xii119 (3)Si2iv—O6i—Si5vii137 (1)
O3xiii—Si3i—O12xiv127 (2)Mg1ix—O7i—Si4xxxiii122 (1)
O3xiii—Si3i—O4xv92 (2)Si4xiv—O8i—Si5xxxiv150 (1)
O3xiii—Si3i—O2xvi94 (3)Mg1xxxv—O9i—Si5vi146 (1)
O12xiv—Si3i—O4xv128 (3)Si1xx—O10i—Si5xxv156 (1)
O12xiv—Si3i—O2xvi121 (3)Mg1xxiii—O11i—Si2iii149 (1)
O4xv—Si3i—O2xvi85 (3)Si3xix—O12i—Si4xxiv131.6 (9)
Symmetry codes: (i) x, y, z; (ii) x1/2, y+3/2, z+2; (iii) x1/2, y, z+3/2; (iv) x+1, y+1/2, z+3/2; (v) x+1/2, y+1/2, z; (vi) x, y+3/2, z+1/2; (vii) x1/2, y+3/2, z+1; (viii) x+1/2, y+1, z+1/2; (ix) x+1/2, y, z+3/2; (x) x+1, y1/2, z+3/2; (xi) x+1/2, y+1/2, z+1; (xii) x, y+1/2, z+1/2; (xiii) x+1, y+1/2, z+1/2; (xiv) x+3/2, y+1/2, z; (xv) x+3/2, y+1, z1/2; (xvi) x+1/2, y, z+1/2; (xvii) x+2, y1/2, z+3/2; (xviii) x+3/2, y+1, z+1/2; (xix) x+3/2, y1/2, z; (xx) x, y+3/2, z1/2; (xxi) x+1/2, y+3/2, z+1; (xxii) x+3/2, y+2, z1/2; (xxiii) x+1/2, y1/2, z; (xxiv) x, y+1/2, z1/2; (xxv) x1/2, y, z+1/2; (xxvi) x1/2, y+1/2, z+1; (xxvii) x+1, y1/2, z+1/2; (xxviii) x+1/2, y+1, z1/2; (xxix) x+1, y+1, z+1; (xxx) x, y1, z; (xxxi) x, y, z1; (xxxii) x1, y, z; (xxxiii) x+2, y+1/2, z+3/2; (xxxiv) x+3/2, y+2, z+1/2; (xxxv) x+1/2, y+3/2, z+2.
(2) dicesium rubidium pentasilicate top
Crystal data top
MgO12Rb2Si5Dx = 2.837 (1) Mg m3
Mr = 527.66Synchrotron radiation, λ = 1.50510 Å
Orthorhombic, PbcaT = 298 K
a = 13.422 (1) ÅParticle morphology: powder
b = 13.406 (1) Åwhite
c = 13.730 (1) Åflat_sheet, 30 × 1 mm
V = 2470.6 (4) Å3Specimen preparation: Prepared at 1673 K and 50000 kPa, cooled at 700 K min1
Z = 8
Data collection top
In-house design
diffractometer
Data collection mode: reflection
Radiation source: SynchrotronScan method: step
Si(111) channel-cut crystal monochromator2θmin = 10°, 2θmax = 80°, 2θstep = 0.01°
Specimen mounting: flat_plate
Refinement top
Rp = 0.08068 parameters
Rwp = 0.1010 restraints
Rexp = 0.0476 constraints
R(F) = 0.066(Δ/σ)max = 0.001
11196 data pointsBackground function: Chebychev
Excluded region(s): 5-10 degrees and 80-116.95 degrees 2θ.Preferred orientation correction: None
Profile function: Fundamental Parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Rb10.1581 (6)0.1330 (7)0.1453 (6)15.1 (3)
Rb20.3930 (6)0.3809 (7)0.3953 (6)13.9 (3)
Mg10.364 (2)0.817 (2)0.929 (2)12.7 (8)
Si20.097 (2)0.646 (2)0.593 (1)9.3 (2)
Si30.592 (2)0.109 (2)0.660 (1)9.3 (2)
Si40.625 (1)0.606 (2)0.127 (1)9.3 (2)
Si50.934 (1)0.383 (2)0.834 (2)9.3 (2)
Si60.814 (2)0.921 (1)0.352 (2)9.3 (2)
O10.476 (2)0.368 (2)0.181 (2)7.4 (2)
O20.155 (2)0.492 (2)0.360 (2)7.4 (2)
O30.414 (2)0.104 (2)0.483 (2)7.4 (2)
O40.770 (2)0.347 (3)0.609 (2)7.4 (2)
O50.590 (2)0.735 (3)0.377 (2)7.4 (2)
O60.327 (2)0.630 (2)0.755 (2)7.4 (2)
O70.947 (2)0.897 (2)0.652 (2)7.4 (2)
O80.649 (2)0.965 (3)0.879 (2)7.4 (2)
O90.849 (2)0.644 (2)0.942 (1)7.4 (2)
O100.198 (2)0.906 (3)0.129 (2)7.4 (2)
O110.168 (2)0.185 (3)0.892 (2)7.4 (2)
O120.953 (2)0.127 (2)0.216 (2)7.4 (2)
Geometric parameters (Å, º) top
Mg1i—O9ii1.87 (4)Rb1i—O1xxiii4.01 (3)
Mg1i—O7iii1.90 (4)Rb1i—O2xxiv4.27 (3)
Mg1i—O4iv1.92 (4)Rb1i—O3xxv3.74 (3)
Mg1i—O11v1.89 (5)Rb1i—O4xxvi3.71 (3)
Si2i—O10vi1.62 (4)Rb1i—O5xxvii3.66 (3)
Si2i—O3v1.62 (4)Rb1i—O6xxviii3.52 (3)
Si2i—O5vii1.65 (4)Rb1i—O7xxix3.14 (3)
Si2i—O1viii1.57 (3)Rb1i—O8xxix2.92 (3)
Si3i—O11ix1.59 (4)Rb1i—O9xxix3.22 (3)
Si3i—O6x1.62 (3)Rb1i—O10xxx3.10 (4)
Si3i—O2xi1.62 (3)Rb1i—O11xxxi3.55 (3)
Si3i—O1xii1.59 (4)Rb1i—O12xxxii2.92 (3)
Si4i—O3xiii1.60 (3)Rb2i—O1i3.16 (3)
Si4i—O12xiv1.62 (3)Rb2i—O2i3.56 (3)
Si4i—O4xv1.56 (3)Rb2i—O3i3.91 (3)
Si4i—O2xvi1.59 (3)Rb2i—O4xxvi3.47 (4)
Si5i—O7xvii1.62 (4)Rb2i—O5xxix3.49 (3)
Si5i—O12xii1.65 (3)Rb2i—O6xxviii3.53 (3)
Si5i—O5xviii1.71 (4)Rb2i—O7vii3.13 (3)
Si5i—O8xix1.68 (4)Rb2i—O8x3.34 (3)
Si6i—O9xx1.58 (4)Rb2i—O9xv3.54 (3)
Si6i—O10xvi1.59 (4)Rb2i—O10xxiii3.87 (3)
Si6i—O6xxi1.63 (3)Rb2i—O11xxiv3.15 (3)
Si6i—O8xxii1.66 (4)Rb2i—O12xxv3.82 (3)
O9ii—Mg1i—O7iii117 (1)O7xvii—Si5i—O12xii88 (2)
O9ii—Mg1i—O4iv95.9 (9)O7xvii—Si5i—O5xviii105 (2)
O9ii—Mg1i—O11v120 (1)O7xvii—Si5i—O8xix121 (2)
O7iii—Mg1i—O4iv105.5 (9)O12xii—Si5i—O5xviii107 (2)
O7iii—Mg1i—O11v120 (1)O12xii—Si5i—O8xix122 (2)
O4iv—Mg1i—O11v85.2 (9)O5xviii—Si5i—O8xix110 (2)
O10vi—Si2i—O3v102 (2)O9xx—Si6i—O10xvi96 (2)
O10vi—Si2i—O5vii114 (1)O9xx—Si6i—O6xxi117 (1)
O10vi—Si2i—O1viii103 (1)O9xx—Si6i—O8xxii103 (2)
O3v—Si2i—O5vii124 (1)O10xvi—Si6i—O6xxi102 (1)
O3v—Si2i—O1viii128 (1)O10xvi—Si6i—O8xxii112 (1)
O5vii—Si2i—O1viii84 (2)O6xxi—Si6i—O8xxii124 (2)
O11ix—Si3i—O6x78 (2)Si2xxviii—O1i—Si3xxiv119 (1)
O11ix—Si3i—O2xi98 (1)Si3xxvi—O2i—Si4xxv134 (2)
O11ix—Si3i—O1xii126 (2)Si2xxiii—O3i—Si4xxvii148 (2)
O6x—Si3i—O2xi84 (1)Mg1x—O4i—Si4xviii167.9 (8)
O6x—Si3i—O1xii119 (2)Si2xxi—O5i—Si5xv170 (2)
O2xi—Si3i—O1xii133 (1)Si3iv—O6i—Si6vii131 (1)
O3xiii—Si4i—O12xiv120 (1)Mg1ix—O7i—Si5xxxiii125 (2)
O3xiii—Si4i—O4xv100 (2)Si5xiv—O8i—Si6xxxiv136 (2)
O3xiii—Si4i—O2xvi100 (2)Mg1xxxv—O9i—Si6vi159 (2)
O12xiv—Si4i—O4xv129 (2)Si2xx—O10i—Si6xxv158 (3)
O12xiv—Si4i—O2xvi104 (1)Mg1xxiii—O11i—Si3iii125 (2)
O4xv—Si4i—O2xvi99 (2)Si4xix—O12i—Si5xxiv129 (2)
Symmetry codes: (i) x, y, z; (ii) x1/2, y+3/2, z+2; (iii) x1/2, y, z+3/2; (iv) x+1, y+1/2, z+3/2; (v) x+1/2, y+1/2, z; (vi) x, y+3/2, z+1/2; (vii) x1/2, y+3/2, z+1; (viii) x+1/2, y+1, z+1/2; (ix) x+1/2, y, z+3/2; (x) x+1, y1/2, z+3/2; (xi) x+1/2, y+1/2, z+1; (xii) x, y+1/2, z+1/2; (xiii) x+1, y+1/2, z+1/2; (xiv) x+3/2, y+1/2, z; (xv) x+3/2, y+1, z1/2; (xvi) x+1/2, y, z+1/2; (xvii) x+2, y1/2, z+3/2; (xviii) x+3/2, y+1, z+1/2; (xix) x+3/2, y1/2, z; (xx) x, y+3/2, z1/2; (xxi) x+1/2, y+3/2, z+1; (xxii) x+3/2, y+2, z1/2; (xxiii) x+1/2, y1/2, z; (xxiv) x, y+1/2, z1/2; (xxv) x1/2, y, z+1/2; (xxvi) x1/2, y+1/2, z+1; (xxvii) x+1, y1/2, z+1/2; (xxviii) x+1/2, y+1, z1/2; (xxix) x+1, y+1, z+1; (xxx) x, y1, z; (xxxi) x, y, z1; (xxxii) x1, y, z; (xxxiii) x+2, y+1/2, z+3/2; (xxxiv) x+3/2, y+2, z+1/2; (xxxv) x+1/2, y+3/2, z+2.
(3) dicesium zinc pentasilicate top
Crystal data top
Cs2O12Si5ZnDx = 3.471 (1) Mg m3
Mr = 663.64Synchrotron radiation, λ = 0.993773 Å
Orthorhombic, Pbcaµ = 24.21 (1) mm1
a = 13.6415 (9) ÅT = 298 K
b = 13.6233 (8) ÅParticle morphology: powder
c = 13.6653 (9) Åwhite
V = 2539.6 (3) Å3cylinder, 40 × 0.7 mm
Z = 8Specimen preparation: Prepared at 1683 K and 100 kPa, cooled at 700 K min1
Data collection top
In-house design
diffractometer
Data collection mode: transmission
Radiation source: SynchrotronScan method: step
Si(111) channel-cut crystal monochromator2θmin = 6°, 2θmax = 65°, 2θstep = 0.01°
Specimen mounting: capillary
Refinement top
Rp = 0.08169 parameters
Rwp = 0.1040 restraints
Rexp = 0.0627 constraints
R(F) = 0.088(Δ/σ)max = 0.001
7801 data pointsBackground function: Chebychev
Excluded region(s): 2-6 degrees and 65-80 degrees 2θ.Preferred orientation correction: None
Profile function: Fundamental Parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cs10.118 (1)0.117 (1)0.1105 (7)0.144 (3)
Cs20.3624 (9)0.3648 (9)0.3558 (7)0.155 (3)
Si10.381 (7)0.860 (5)0.890 (4)0.274 (1)0.85 (3)
Zn10.381 (7)0.860 (5)0.890 (4)0.274 (1)0.15 (3)
Si20.126 (4)0.659 (3)0.586 (2)0.274 (1)0.15 (3)
Zn20.126 (4)0.659 (3)0.586 (2)0.274 (1)0.85 (3)
Si30.585 (2)0.132 (2)0.677 (2)0.029 (1)
Si40.671 (1)0.564 (2)0.124 (2)0.029 (1)
Si50.902 (2)0.385 (2)0.832 (1)0.029 (1)
Si60.857 (2)0.907 (2)0.387 (1)0.029 (1)
O10.469 (5)0.357 (4)0.171 (4)0.095 (4)
O20.114 (5)0.482 (3)0.315 (3)0.095 (4)
O30.387 (5)0.130 (5)0.454 (4)0.095 (4)
O40.709 (4)0.446 (4)0.631 (4)0.095 (4)
O50.637 (6)0.719 (5)0.379 (4)0.095 (4)
O60.377 (5)0.650 (4)0.712 (5)0.095 (4)
O70.980 (5)0.896 (5)0.661 (4)0.095 (4)
O80.654 (5)0.976 (5)0.880 (4)0.095 (4)
O90.891 (5)0.637 (4)0.991 (5)0.095 (4)
O100.238 (6)0.901 (5)0.108 (4)0.095 (4)
O110.125 (6)0.226 (6)0.883 (4)0.095 (4)
O120.861 (5)0.120 (5)0.222 (4)0.095 (4)
Geometric parameters (Å, º) top
Si1i—O9ii1.63 (8)Cs1i—O1xxiii3.84 (6)
Si1i—O7iii1.6 (1)Cs1i—O2xxiv3.79 (6)
Si1i—O4iv1.72 (7)Cs1i—O3xxv3.29 (7)
Si1i—O11v1.8 (1)Cs1i—O4xxvi3.85 (5)
Si2i—O10vi1.77 (9)Cs1i—O5xxvii3.63 (8)
Si2i—O3v1.86 (7)Cs1i—O6xxviii3.45 (6)
Si2i—O5vii1.74 (7)Cs1i—O7xxix3.40 (6)
Si2i—O1viii1.75 (7)Cs1i—O8xxix3.38 (7)
Si3i—O11ix1.62 (8)Cs1i—O9xxix3.59 (6)
Si3i—O6x1.62 (6)Cs1i—O10xxx3.38 (7)
Si3i—O2xi1.60 (6)Cs1i—O11xxxi3.45 (6)
Si3i—O1xii1.59 (7)Cs1i—O12xxxii3.83 (7)
Si4i—O3xiii1.61 (7)Cs2i—O1i2.92 (6)
Si4i—O12xiv1.60 (6)Cs2i—O2i3.80 (6)
Si4i—O4xv1.66 (6)Cs2i—O3i3.47 (7)
Si4i—O2xvi1.60 (6)Cs2i—O4xxix2.75 (6)
Si5i—O7xvii1.61 (8)Cs2i—O5xxix3.77 (6)
Si5i—O12xii1.61 (6)Cs2i—O6xxviii3.69 (7)
Si5i—O5xviii1.64 (7)Cs2i—O7vii3.64 (7)
Si5i—O8xix1.60 (7)Cs2i—O8x3.92 (6)
Si6i—O9xx1.61 (7)Cs2i—O9xv3.82 (7)
Si6i—O10xvi1.63 (8)Cs2i—O10xxiii3.69 (6)
Si6i—O6xxi1.59 (6)Cs2i—O11xxiv3.50 (8)
Si6i—O8xxii1.60 (7)Cs2i—O12xxv3.49 (7)
O9ii—Si1i—O7iii111 (5)O7xvii—Si5i—O12xii114 (3)
O9ii—Si1i—O4iv102 (4)O7xvii—Si5i—O5xviii113 (4)
O9ii—Si1i—O11v95 (4)O7xvii—Si5i—O8xix112 (3)
O7iii—Si1i—O4iv108 (5)O12xii—Si5i—O5xviii102 (3)
O7iii—Si1i—O11v108 (5)O12xii—Si5i—O8xix104 (3)
O4iv—Si1i—O11v130 (2)O5xviii—Si5i—O8xix111 (2)
O10vi—Si2i—O3v98 (3)O9xx—Si6i—O10xvi104 (3)
O10vi—Si2i—O5vii108 (3)O9xx—Si6i—O6xxi121 (3)
O10vi—Si2i—O1viii119 (3)O9xx—Si6i—O8xxii118 (3)
O3v—Si2i—O5vii118 (3)O10xvi—Si6i—O6xxi100 (3)
O3v—Si2i—O1viii124 (3)O10xvi—Si6i—O8xxii88 (3)
O5vii—Si2i—O1viii89 (3)O6xxi—Si6i—O8xxii117 (3)
O11ix—Si3i—O6x104 (3)Si2xxviii—O1i—Si3xxiv142 (4)
O11ix—Si3i—O2xi137 (4)Si3xxvi—O2i—Si4xxv140 (1)
O11ix—Si3i—O1xii103 (2)Si2xxiii—O3i—Si4xxvii136 (5)
O6x—Si3i—O2xi91 (3)Si1x—O4i—Si4xviii130 (4)
O6x—Si3i—O1xii111 (2)Si2xxi—O5i—Si5xv154 (5)
O2xi—Si3i—O1xii110 (2)Si3iv—O6i—Si6vii141 (4)
O3xiii—Si4i—O12xiv99 (3)Si1ix—O7i—Si5xxxiii147 (3)
O3xiii—Si4i—O4xv124 (3)Si5xiv—O8i—Si6xxxiv139 (2)
O3xiii—Si4i—O2xvi120 (3)Si1xxxv—O9i—Si6vi149 (3)
O12xiv—Si4i—O4xv105 (3)Si2xx—O10i—Si6xxv154 (4)
O12xiv—Si4i—O2xvi77 (3)Si1xxiii—O11i—Si3iii144 (3)
O4xv—Si4i—O2xvi114 (3)Si4xix—O12i—Si5xxiv149 (1)
Symmetry codes: (i) x, y, z; (ii) x1/2, y+3/2, z+2; (iii) x1/2, y, z+3/2; (iv) x+1, y+1/2, z+3/2; (v) x+1/2, y+1/2, z; (vi) x, y+3/2, z+1/2; (vii) x1/2, y+3/2, z+1; (viii) x+1/2, y+1, z+1/2; (ix) x+1/2, y, z+3/2; (x) x+1, y1/2, z+3/2; (xi) x+1/2, y+1/2, z+1; (xii) x, y+1/2, z+1/2; (xiii) x+1, y+1/2, z+1/2; (xiv) x+3/2, y+1/2, z; (xv) x+3/2, y+1, z1/2; (xvi) x+1/2, y, z+1/2; (xvii) x+2, y1/2, z+3/2; (xviii) x+3/2, y+1, z+1/2; (xix) x+3/2, y1/2, z; (xx) x, y+3/2, z1/2; (xxi) x+1/2, y+3/2, z+1; (xxii) x+3/2, y+2, z1/2; (xxiii) x+1/2, y1/2, z; (xxiv) x, y+1/2, z1/2; (xxv) x1/2, y, z+1/2; (xxvi) x1/2, y+1/2, z+1; (xxvii) x+1, y1/2, z+1/2; (xxviii) x+1/2, y+1, z1/2; (xxix) x+1, y+1, z+1; (xxx) x, y1, z; (xxxi) x, y, z1; (xxxii) x1, y, z; (xxxiii) x+2, y+1/2, z+3/2; (xxxiv) x+3/2, y+2, z+1/2; (xxxv) x+1/2, y+3/2, z+2.
 

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