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The structure of Ba3BaSb2O9 is reported for the first time as a high-temperature phase with an ideal hexagonal BaTiO3-type structure (space group P63/mmc) and Rietveld-refined against high-temperature synchrotron X-ray powder diffraction data. The structure is remarkable for the extreme size difference between the pairs of face-sharing Sb5+O6 octahedra (with mean Sb—O bonds of 1.99 Å) and the single corner-sharing Ba2+O6 octahedra (with mean Ba—O bonds of 2.46 Å), which is greater than for any other reported 6H perovskite. This is consistent with the very different ionic radii of Sb5+ (0.60 Å) and Ba2+ (1.35 Å), and accounts for the instability of this phase at room temperature. The known symmetry-lowering modes of closely related 6H perovskites such as Ba3SrNb2O9 and Ba3SrTa2O9 are considered, but found not to account for the behaviour of Ba3BaSb2O9 on cooling from high temperatures.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768107019441/av5086sup1.cif
Contains datablocks BA4SB2O9_750C_FINAL_publ, BA4SB2O9_750C_FINAL_phase_1, BA4SB2O9_750C_FINAL_p_04, BA4SB2O9_750C_FINAL_p_05, BA4SB2O9_750C_FINAL_overall

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768107019441/av5086sup2.rtv
Contains datablock BA4SB2O9_750C_FINAL_p_04

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768107019441/av5086sup3.hkl
Supplementary material

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768107019441/av5086sup4.rtv
Contains datablock BA4SB2O9_750C_FINAL_p_05

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768107019441/av5086sup5.hkl
Supplementary material

Computing details top

(BA4SB2O9_750C_FINAL_phase_1) top
Crystal data top
Ba4O9Sb2c = 15.9900 (3) Å
Mr = 936.81V = 529.09 (2) Å3
Hexagonal, P63/MMCZ = 2
a = 6.18123 (8) Å
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O10.1747 (12)0.349 (2)0.9002 (8)0.13452
BA10.666670.333330.89036 (19)0.10082
SB10.333330.666670.65877 (13)0.04207
BA20.00.00.50.06179
BA30.00.00.750.04479
O20.5351 (14)0.070 (3)0.250.06928
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.175 (14)0.022 (8)0.156 (18)0.011 (4)0.017 (5)0.034 (10)
BA10.0461 (15)0.0461 (15)0.210 (3)0.0230 (7)0.00.0
SB10.0300 (13)0.0300 (13)0.066 (2)0.0150 (7)0.00.0
BA20.058 (3)0.058 (3)0.069 (4)0.0292 (13)0.00.0
BA30.045 (2)0.045 (2)0.044 (3)0.0225 (11)0.00.0
O20.094 (16)0.047 (15)0.051 (16)0.023 (7)0.00.0
Geometric parameters (Å, º) top
O1—BA1i3.0961 (8)BA2—O1xxv2.458 (12)
O1—BA13.0954 (8)BA2—BA1xxvi3.9761 (13)
O1—SB1ii1.943 (12)BA2—BA1xxvii3.9761 (13)
O1—BA2iii2.458 (12)BA2—BA1xxii3.9761 (13)
O1—BA33.043 (13)BA2—BA1x3.9761 (13)
BA1—O13.0954 (8)BA2—BA1ii3.9761 (13)
BA1—O1iv3.0961 (8)BA2—BA1ix3.9761 (13)
BA1—O1v3.0954 (8)BA2—BA33.9975 (1)
BA1—O1vi3.0961 (8)BA2—BA3xxii3.9975 (1)
BA1—O1vii3.0961 (8)BA3—O13.043 (13)
BA1—O1viii3.0954 (8)BA3—O1xxviii3.043 (13)
BA1—BA1ix4.489 (6)BA3—O1vii3.043 (13)
BA1—SB1x3.6542 (8)BA3—O1x3.043 (13)
BA1—SB1ii3.6542 (8)BA3—O1xvi3.043 (13)
BA1—SB1ix3.6542 (8)BA3—O1xxv3.043 (13)
BA1—BA2iii3.9761 (13)BA3—BA1xxix4.2158 (16)
BA1—BA2xi3.9761 (13)BA3—BA1i4.2158 (16)
BA1—BA2xii3.9761 (13)BA3—BA14.2158 (16)
BA1—BA34.2158 (16)BA3—BA1x4.2158 (16)
BA1—BA3iv4.2158 (16)BA3—BA1ii4.2158 (16)
BA1—BA3xiii4.2158 (16)BA3—BA1ix4.2158 (16)
BA1—O2iii3.115 (10)BA3—SB1xxix3.8554 (8)
BA1—O2xiv3.115 (10)BA3—SB1xxx3.8554 (8)
BA1—O2xv3.115 (10)BA3—SB13.8554 (8)
SB1—O1ii1.943 (12)BA3—SB1xxxi3.8554 (8)
SB1—O1xvi1.943 (12)BA3—SB1x3.8554 (8)
SB1—O1xvii1.943 (12)BA3—SB1ii3.8554 (8)
SB1—BA1ii3.6542 (8)BA3—BA23.9975 (1)
SB1—BA1ix3.6542 (8)BA3—BA2iii3.9975 (1)
SB1—BA1xviii3.6541 (8)BA3—O2xxxii3.1135 (18)
SB1—SB1ii2.918 (4)BA3—O2iii3.1133 (18)
SB1—BA33.8554 (8)BA3—O2xxxiii3.1133 (18)
SB1—BA3xix3.8554 (8)BA3—O2xiv3.1135 (18)
SB1—BA3xiii3.8554 (8)BA3—O2xxxiv3.1133 (18)
SB1—O2iii2.028 (10)BA3—O2xxi3.1135 (18)
SB1—O2xx2.028 (10)O2—BA1xxvii3.115 (10)
SB1—O2xxi2.028 (10)O2—BA1xxxv3.115 (10)
BA2—O1xxii2.458 (12)O2—SB1xxxvi2.028 (10)
BA2—O1xxiii2.458 (12)O2—SB1xxxvii2.028 (10)
BA2—O1xxiv2.458 (12)O2—BA3xxii3.1133 (18)
BA2—O1x2.458 (12)O2—BA3xxxvi3.1135 (18)
BA2—O1xvi2.458 (12)
BA1i—O1—BA1173.4 (5)O1x—BA2—BA349.5 (3)
BA1i—O1—SB1ii90.0 (2)O1x—BA2—BA3xxii130.5 (3)
BA1i—O1—BA2iii90.7 (2)O1xvi—BA2—O1xxv82.4 (5)
BA1i—O1—BA386.7 (2)O1xvi—BA2—BA1xxvi128.88 (3)
BA1—O1—SB1ii90.0 (2)O1xvi—BA2—BA1xxvii128.87 (3)
BA1—O1—BA2iii90.7 (2)O1xvi—BA2—BA1xxii66.7 (3)
BA1—O1—BA386.8 (2)O1xvi—BA2—BA1x113.3 (3)
SB1ii—O1—BA2iii168.5 (7)O1xvi—BA2—BA1ii51.14 (3)
SB1ii—O1—BA398.9 (5)O1xvi—BA2—BA1ix51.12 (3)
BA2iii—O1—BA392.6 (4)O1xvi—BA2—BA349.5 (3)
O1—BA1—O1iv173.4 (5)O1xvi—BA2—BA3xxii130.5 (3)
O1—BA1—O1v119.75 (4)O1xxv—BA2—BA1xxvi66.7 (3)
O1—BA1—O1vi56.8 (5)O1xxv—BA2—BA1xxvii128.88 (3)
O1—BA1—O1vii63.1 (5)O1xxv—BA2—BA1xxii128.87 (3)
O1—BA1—O1viii119.75 (4)O1xxv—BA2—BA1x51.14 (3)
O1—BA1—SB1x92.2 (2)O1xxv—BA2—BA1ii51.12 (3)
O1—BA1—SB1ii32.1 (2)O1xxv—BA2—BA1ix113.3 (3)
O1—BA1—SB1ix147.3 (2)O1xxv—BA2—BA349.5 (3)
O1—BA1—BA2iii38.2 (2)O1xxv—BA2—BA3xxii130.5 (3)
O1—BA1—BA2xi140.0 (2)BA1xxvi—BA2—BA1xxvii102.03 (5)
O1—BA1—BA2xii87.3 (2)BA1xxvi—BA2—BA1xxii102.03 (5)
O1—BA1—BA346.1 (2)BA1xxvi—BA2—BA1x77.97 (5)
O1—BA1—BA3iv140.4 (3)BA1xxvi—BA2—BA1ii77.97 (5)
O1—BA1—BA3xiii90.2 (2)BA1xxvi—BA2—BA1ix180.0
O1—BA1—O2iii55.1 (3)BA1xxvi—BA2—BA3116.16 (4)
O1—BA1—O2xiv93.2 (2)BA1xxvi—BA2—BA3xxii63.84 (4)
O1—BA1—O2xv128.8 (3)BA1xxvii—BA2—BA1xxii102.03 (5)
O1iv—BA1—O1v63.1 (5)BA1xxvii—BA2—BA1x77.97 (5)
O1iv—BA1—O1vi119.75 (4)BA1xxvii—BA2—BA1ii180.0
O1iv—BA1—O1vii119.75 (4)BA1xxvii—BA2—BA1ix77.97 (5)
O1iv—BA1—O1viii56.8 (5)BA1xxvii—BA2—BA3116.16 (4)
O1iv—BA1—SB1x92.2 (2)BA1xxvii—BA2—BA3xxii63.84 (4)
O1iv—BA1—SB1ii147.3 (2)BA1xxii—BA2—BA1x179.972
O1iv—BA1—SB1ix32.1 (2)BA1xxii—BA2—BA1ii77.97 (5)
O1iv—BA1—BA2iii140.0 (2)BA1xxii—BA2—BA1ix77.97 (5)
O1iv—BA1—BA2xi38.2 (2)BA1xxii—BA2—BA3116.16 (4)
O1iv—BA1—BA2xii87.3 (2)BA1xxii—BA2—BA3xxii63.84 (4)
O1iv—BA1—BA3140.4 (3)BA1x—BA2—BA1ii102.03 (5)
O1iv—BA1—BA3iv46.1 (2)BA1x—BA2—BA1ix102.03 (5)
O1iv—BA1—BA3xiii90.2 (2)BA1x—BA2—BA363.84 (4)
O1iv—BA1—O2iii128.8 (3)BA1x—BA2—BA3xxii116.16 (4)
O1iv—BA1—O2xiv93.2 (2)BA1ii—BA2—BA1ix102.03 (5)
O1iv—BA1—O2xv55.1 (3)BA1ii—BA2—BA363.84 (4)
O1v—BA1—O1vi173.4 (5)BA1ii—BA2—BA3xxii116.16 (4)
O1v—BA1—O1vii56.8 (5)BA1ix—BA2—BA363.84 (4)
O1v—BA1—O1viii119.75 (4)BA1ix—BA2—BA3xxii116.16 (4)
O1v—BA1—SB1x32.1 (2)BA3—BA2—BA3xxii180.0
O1v—BA1—SB1ii147.3 (2)O1—BA3—O1xxviii64.3 (4)
O1v—BA1—SB1ix92.2 (2)O1—BA3—O1vii64.3 (4)
O1v—BA1—BA2iii87.3 (2)O1—BA3—O1x144.23 (18)
O1v—BA1—BA2xi38.2 (2)O1—BA3—O1xvi104.2 (4)
O1v—BA1—BA2xii140.0 (2)O1—BA3—O1xxv144.23 (18)
O1v—BA1—BA390.2 (2)O1—BA3—BA1xxix95.7 (2)
O1v—BA1—BA3iv46.1 (2)O1—BA3—BA1i47.16 (2)
O1v—BA1—BA3xiii140.4 (3)O1—BA3—BA147.14 (2)
O1v—BA1—O2iii128.8 (3)O1—BA3—BA1x160.1 (2)
O1v—BA1—O2xiv55.1 (3)O1—BA3—BA1ii99.22 (15)
O1v—BA1—O2xv93.2 (2)O1—BA3—BA1ix99.21 (15)
O1vi—BA1—O1vii119.75 (4)O1—BA3—BA2142.1 (2)
O1vi—BA1—O1viii63.1 (5)O1—BA3—BA2iii37.9 (2)
O1vi—BA1—SB1x147.3 (2)O1—BA3—O2xxxii119.41 (19)
O1vi—BA1—SB1ii32.1 (2)O1—BA3—O2iii55.6 (2)
O1vi—BA1—SB1ix92.2 (2)O1—BA3—O2xxxiii94.26 (17)
O1vi—BA1—BA2iii87.3 (2)O1—BA3—O2xiv94.25 (17)
O1vi—BA1—BA2xi140.0 (2)O1—BA3—O2xxxiv119.40 (19)
O1vi—BA1—BA2xii38.2 (2)O1—BA3—O2xxi55.6 (2)
O1vi—BA1—BA390.2 (2)O1xxviii—BA3—O1vii64.3 (4)
O1vi—BA1—BA3iv140.4 (3)O1xxviii—BA3—O1x144.23 (18)
O1vi—BA1—BA3xiii46.1 (2)O1xxviii—BA3—O1xvi144.23 (18)
O1vi—BA1—O2iii55.1 (3)O1xxviii—BA3—O1xxv104.2 (4)
O1vi—BA1—O2xiv128.8 (3)O1xxviii—BA3—BA1xxix47.16 (2)
O1vi—BA1—O2xv93.2 (2)O1xxviii—BA3—BA1i47.14 (2)
O1vii—BA1—O1viii173.4 (5)O1xxviii—BA3—BA195.7 (2)
O1vii—BA1—SB1x32.1 (2)O1xxviii—BA3—BA1x99.22 (15)
O1vii—BA1—SB1ii92.2 (2)O1xxviii—BA3—BA1ii99.21 (15)
O1vii—BA1—SB1ix147.3 (2)O1xxviii—BA3—BA1ix160.1 (2)
O1vii—BA1—BA2iii38.2 (2)O1xxviii—BA3—BA2142.1 (2)
O1vii—BA1—BA2xi87.3 (2)O1xxviii—BA3—BA2iii37.9 (2)
O1vii—BA1—BA2xii140.0 (2)O1xxviii—BA3—O2xxxii55.6 (2)
O1vii—BA1—BA346.1 (2)O1xxviii—BA3—O2iii119.40 (19)
O1vii—BA1—BA3iv90.2 (2)O1xxviii—BA3—O2xxxiii55.6 (2)
O1vii—BA1—BA3xiii140.4 (3)O1xxviii—BA3—O2xiv119.41 (19)
O1vii—BA1—O2iii93.2 (2)O1xxviii—BA3—O2xxxiv94.26 (17)
O1vii—BA1—O2xiv55.1 (3)O1xxviii—BA3—O2xxi94.25 (17)
O1vii—BA1—O2xv128.8 (3)O1vii—BA3—O1x104.2 (4)
O1viii—BA1—SB1x147.3 (2)O1vii—BA3—O1xvi144.23 (18)
O1viii—BA1—SB1ii92.2 (2)O1vii—BA3—O1xxv144.23 (18)
O1viii—BA1—SB1ix32.1 (2)O1vii—BA3—BA1xxix47.14 (2)
O1viii—BA1—BA2iii140.0 (2)O1vii—BA3—BA1i95.7 (2)
O1viii—BA1—BA2xi87.3 (2)O1vii—BA3—BA147.16 (2)
O1viii—BA1—BA2xii38.2 (2)O1vii—BA3—BA1x99.21 (15)
O1viii—BA1—BA3140.4 (3)O1vii—BA3—BA1ii160.1 (2)
O1viii—BA1—BA3iv90.2 (2)O1vii—BA3—BA1ix99.22 (15)
O1viii—BA1—BA3xiii46.1 (2)O1vii—BA3—BA2142.1 (2)
O1viii—BA1—O2iii93.2 (2)O1vii—BA3—BA2iii37.9 (2)
O1viii—BA1—O2xiv128.8 (3)O1vii—BA3—O2xxxii94.25 (17)
O1viii—BA1—O2xv55.1 (3)O1vii—BA3—O2iii94.26 (17)
SB1x—BA1—SB1ii115.51 (4)O1vii—BA3—O2xxxiii119.40 (19)
SB1x—BA1—SB1ix115.51 (4)O1vii—BA3—O2xiv55.6 (2)
SB1x—BA1—BA2iii69.91 (2)O1vii—BA3—O2xxxiv55.6 (2)
SB1x—BA1—BA2xi69.91 (2)O1vii—BA3—O2xxi119.41 (19)
SB1x—BA1—BA2xii166.25 (9)O1x—BA3—O1xvi64.3 (4)
SB1x—BA1—BA358.14 (3)O1x—BA3—O1xxv64.3 (4)
SB1x—BA1—BA3iv58.14 (3)O1x—BA3—BA1xxix99.21 (15)
SB1x—BA1—BA3xiii135.42 (8)O1x—BA3—BA1i160.1 (2)
SB1x—BA1—O2iii100.59 (13)O1x—BA3—BA199.22 (15)
SB1x—BA1—O2xiv33.68 (18)O1x—BA3—BA1x47.14 (2)
SB1x—BA1—O2xv100.59 (13)O1x—BA3—BA1ii95.7 (2)
SB1ii—BA1—SB1ix115.51 (4)O1x—BA3—BA1ix47.16 (2)
SB1ii—BA1—BA2iii69.91 (2)O1x—BA3—BA237.9 (2)
SB1ii—BA1—BA2xi166.25 (9)O1x—BA3—BA2iii142.1 (2)
SB1ii—BA1—BA2xii69.91 (2)O1x—BA3—O2xxxii94.25 (17)
SB1ii—BA1—BA358.14 (3)O1x—BA3—O2iii94.26 (17)
SB1ii—BA1—BA3iv135.42 (8)O1x—BA3—O2xxxiii119.40 (19)
SB1ii—BA1—BA3xiii58.14 (3)O1x—BA3—O2xiv55.6 (2)
SB1ii—BA1—O2iii33.68 (18)O1x—BA3—O2xxxiv55.6 (2)
SB1ii—BA1—O2xiv100.59 (13)O1x—BA3—O2xxi119.41 (19)
SB1ii—BA1—O2xv100.59 (13)O1xvi—BA3—O1xxv64.3 (4)
SB1ix—BA1—BA2iii166.25 (9)O1xvi—BA3—BA1xxix160.1 (2)
SB1ix—BA1—BA2xi69.91 (2)O1xvi—BA3—BA1i99.22 (15)
SB1ix—BA1—BA2xii69.91 (2)O1xvi—BA3—BA199.21 (15)
SB1ix—BA1—BA3135.42 (8)O1xvi—BA3—BA1x95.7 (2)
SB1ix—BA1—BA3iv58.14 (3)O1xvi—BA3—BA1ii47.16 (2)
SB1ix—BA1—BA3xiii58.14 (3)O1xvi—BA3—BA1ix47.14 (2)
SB1ix—BA1—O2iii100.59 (13)O1xvi—BA3—BA237.9 (2)
SB1ix—BA1—O2xiv100.59 (13)O1xvi—BA3—BA2iii142.1 (2)
SB1ix—BA1—O2xv33.68 (18)O1xvi—BA3—O2xxxii119.41 (19)
BA2iii—BA1—BA2xi102.03 (5)O1xvi—BA3—O2iii55.6 (2)
BA2iii—BA1—BA2xii102.03 (5)O1xvi—BA3—O2xxxiii94.26 (17)
BA2iii—BA1—BA358.328 (4)O1xvi—BA3—O2xiv94.25 (17)
BA2iii—BA1—BA3iv127.925 (8)O1xvi—BA3—O2xxxiv119.40 (19)
BA2iii—BA1—BA3xiii127.924 (8)O1xvi—BA3—O2xxi55.6 (2)
BA2iii—BA1—O2iii90.37 (12)O1xxv—BA3—BA1xxix99.22 (15)
BA2iii—BA1—O2xiv90.37 (12)O1xxv—BA3—BA1i99.21 (15)
BA2iii—BA1—O2xv160.1 (2)O1xxv—BA3—BA1160.1 (2)
BA2xi—BA1—BA2xii102.03 (5)O1xxv—BA3—BA1x47.16 (2)
BA2xi—BA1—BA3127.925 (8)O1xxv—BA3—BA1ii47.14 (2)
BA2xi—BA1—BA3iv58.328 (4)O1xxv—BA3—BA1ix95.7 (2)
BA2xi—BA1—BA3xiii127.925 (8)O1xxv—BA3—BA237.9 (2)
BA2xi—BA1—O2iii160.1 (2)O1xxv—BA3—BA2iii142.1 (2)
BA2xi—BA1—O2xiv90.37 (12)O1xxv—BA3—O2xxxii55.6 (2)
BA2xi—BA1—O2xv90.37 (12)O1xxv—BA3—O2iii119.40 (19)
BA2xii—BA1—BA3127.924 (8)O1xxv—BA3—O2xxxiii55.6 (2)
BA2xii—BA1—BA3iv127.925 (8)O1xxv—BA3—O2xiv119.41 (19)
BA2xii—BA1—BA3xiii58.328 (4)O1xxv—BA3—O2xxxiv94.26 (17)
BA2xii—BA1—O2iii90.37 (12)O1xxv—BA3—O2xxi94.25 (17)
BA2xii—BA1—O2xiv160.1 (2)BA1xxix—BA3—BA1i94.29 (5)
BA2xii—BA1—O2xv90.37 (12)BA1xxix—BA3—BA194.29 (5)
BA3—BA1—BA3iv94.29 (5)BA1xxix—BA3—BA1x64.33 (7)
BA3—BA1—BA3xiii94.29 (5)BA1xxix—BA3—BA1ii129.92 (2)
BA3—BA1—O2iii47.38 (3)BA1xxix—BA3—BA1ix129.92 (2)
BA3—BA1—O2xiv47.39 (3)BA1xxix—BA3—BA2122.17 (3)
BA3—BA1—O2xv101.7 (2)BA1xxix—BA3—BA2iii57.84 (3)
BA3iv—BA1—BA3xiii94.29 (5)BA1xxix—BA3—O2xxxii47.42 (18)
BA3iv—BA1—O2iii101.7 (2)BA1xxix—BA3—O2iii141.15 (15)
BA3iv—BA1—O2xiv47.38 (3)BA1xxix—BA3—O2xxxiii84.1 (2)
BA3iv—BA1—O2xv47.39 (3)BA1xxix—BA3—O2xiv84.1 (2)
BA3xiii—BA1—O2iii47.39 (3)BA1xxix—BA3—O2xxxiv47.42 (18)
BA3xiii—BA1—O2xiv101.7 (2)BA1xxix—BA3—O2xxi141.15 (15)
BA3xiii—BA1—O2xv47.38 (3)BA1i—BA3—BA194.29 (5)
O2iii—BA1—O2xiv73.8 (3)BA1i—BA3—BA1x129.92 (2)
O2iii—BA1—O2xv73.8 (3)BA1i—BA3—BA1ii64.33 (7)
O2xiv—BA1—O2xv73.8 (3)BA1i—BA3—BA1ix129.92 (2)
O1ii—SB1—O1xvi98.5 (5)BA1i—BA3—BA2122.17 (3)
O1ii—SB1—O1xvii98.5 (5)BA1i—BA3—BA2iii57.84 (3)
O1ii—SB1—BA1ii57.90 (3)BA1i—BA3—O2xxxii84.1 (2)
O1ii—SB1—BA1ix138.6 (4)BA1i—BA3—O2iii84.1 (2)
O1ii—SB1—BA1xviii57.92 (3)BA1i—BA3—O2xxxiii47.42 (18)
O1ii—SB1—SB1ii119.0 (4)BA1i—BA3—O2xiv141.15 (15)
O1ii—SB1—O2iii163.0 (5)BA1i—BA3—O2xxxiv141.15 (15)
O1ii—SB1—O2xx92.6 (3)BA1i—BA3—O2xxi47.42 (18)
O1ii—SB1—O2xxi92.6 (3)BA1—BA3—BA1x129.92 (2)
O1xvi—SB1—O1xvii98.5 (5)BA1—BA3—BA1ii129.92 (2)
O1xvi—SB1—BA1ii57.92 (3)BA1—BA3—BA1ix64.33 (7)
O1xvi—SB1—BA1ix57.90 (3)BA1—BA3—BA2122.17 (3)
O1xvi—SB1—BA1xviii138.6 (4)BA1—BA3—BA2iii57.84 (3)
O1xvi—SB1—SB1ii119.0 (4)BA1—BA3—O2xxxii141.15 (15)
O1xvi—SB1—O2iii92.6 (3)BA1—BA3—O2iii47.42 (18)
O1xvi—SB1—O2xx163.0 (5)BA1—BA3—O2xxxiii141.15 (15)
O1xvi—SB1—O2xxi92.6 (3)BA1—BA3—O2xiv47.42 (18)
O1xvii—SB1—BA1ii138.6 (4)BA1—BA3—O2xxxiv84.1 (2)
O1xvii—SB1—BA1ix57.92 (3)BA1—BA3—O2xxi84.1 (2)
O1xvii—SB1—BA1xviii57.90 (3)BA1x—BA3—BA1ii94.29 (5)
O1xvii—SB1—SB1ii119.0 (4)BA1x—BA3—BA1ix94.29 (5)
O1xvii—SB1—O2iii92.6 (3)BA1x—BA3—BA257.84 (3)
O1xvii—SB1—O2xx92.6 (3)BA1x—BA3—BA2iii122.17 (3)
O1xvii—SB1—O2xxi163.0 (5)BA1x—BA3—O2xxxii47.42 (18)
BA1ii—SB1—BA1ix115.51 (4)BA1x—BA3—O2iii141.15 (15)
BA1ii—SB1—BA1xviii115.51 (4)BA1x—BA3—O2xxxiii84.1 (2)
BA1ii—SB1—SB1ii102.41 (5)BA1x—BA3—O2xiv84.1 (2)
BA1ii—SB1—O2iii119.59 (10)BA1x—BA3—O2xxxiv47.42 (18)
BA1ii—SB1—O2xx119.59 (10)BA1x—BA3—O2xxi141.15 (15)
BA1ii—SB1—O2xxi58.4 (3)BA1ii—BA3—BA1ix94.29 (5)
BA1ix—SB1—BA1xviii115.51 (4)BA1ii—BA3—BA257.84 (3)
BA1ix—SB1—SB1ii102.41 (5)BA1ii—BA3—BA2iii122.17 (3)
BA1ix—SB1—O2iii58.4 (3)BA1ii—BA3—O2xxxii84.1 (2)
BA1ix—SB1—O2xx119.59 (10)BA1ii—BA3—O2iii84.1 (2)
BA1ix—SB1—O2xxi119.59 (10)BA1ii—BA3—O2xxxiii47.42 (18)
BA1xviii—SB1—SB1ii102.41 (5)BA1ii—BA3—O2xiv141.15 (15)
BA1xviii—SB1—O2iii119.59 (10)BA1ii—BA3—O2xxxiv141.15 (15)
BA1xviii—SB1—O2xx58.4 (3)BA1ii—BA3—O2xxi47.42 (18)
BA1xviii—SB1—O2xxi119.59 (10)BA1ix—BA3—BA257.84 (3)
SB1ii—SB1—O2iii44.0 (3)BA1ix—BA3—BA2iii122.17 (3)
SB1ii—SB1—O2xx44.0 (3)BA1ix—BA3—O2xxxii141.15 (15)
SB1ii—SB1—O2xxi44.0 (3)BA1ix—BA3—O2iii47.42 (18)
O2iii—SB1—O2xx74.0 (5)BA1ix—BA3—O2xxxiii141.15 (15)
O2iii—SB1—O2xxi74.0 (5)BA1ix—BA3—O2xiv47.42 (18)
O2xx—SB1—O2xxi74.0 (5)BA1ix—BA3—O2xxxiv84.1 (2)
O1xxii—BA2—O1xxiii82.4 (5)BA1ix—BA3—O2xxi84.1 (2)
O1xxii—BA2—O1xxiv82.4 (5)BA2—BA3—BA2iii180.0
O1xxii—BA2—O1x180.0BA2—BA3—O2xxxii90.0
O1xxii—BA2—O1xvi97.6 (5)BA2—BA3—O2iii90.0
O1xxii—BA2—O1xxv97.6 (5)BA2—BA3—O2xxxiii90.0
O1xxii—BA2—BA1xxvi51.14 (3)BA2—BA3—O2xiv90.0
O1xxii—BA2—BA1xxvii113.3 (3)BA2—BA3—O2xxxiv90.0
O1xxii—BA2—BA1xxii51.12 (3)BA2—BA3—O2xxi90.0
O1xxii—BA2—BA1x128.88 (3)BA2iii—BA3—O2xxxii90.0
O1xxii—BA2—BA1ii66.7 (3)BA2iii—BA3—O2iii90.0
O1xxii—BA2—BA1ix128.87 (3)BA2iii—BA3—O2xxxiii90.0
O1xxii—BA2—BA3130.5 (3)BA2iii—BA3—O2xiv90.0
O1xxii—BA2—BA3xxii49.5 (3)BA2iii—BA3—O2xxxiv90.0
O1xxiii—BA2—O1xxiv82.4 (5)BA2iii—BA3—O2xxi90.0
O1xxiii—BA2—O1x97.6 (5)O2xxxii—BA3—O2iii166.1 (5)
O1xxiii—BA2—O1xvi180.0O2xxxii—BA3—O2xxxiii46.1 (5)
O1xxiii—BA2—O1xxv97.6 (5)O2xxxii—BA3—O2xiv120.0
O1xxiii—BA2—BA1xxvi51.12 (3)O2xxxii—BA3—O2xxxiv73.9 (5)
O1xxiii—BA2—BA1xxvii51.14 (3)O2xxxii—BA3—O2xxi120.0
O1xxiii—BA2—BA1xxii113.3 (3)O2iii—BA3—O2xxxiii120.0
O1xxiii—BA2—BA1x66.7 (3)O2iii—BA3—O2xiv73.9 (5)
O1xxiii—BA2—BA1ii128.87 (3)O2iii—BA3—O2xxxiv120.0
O1xxiii—BA2—BA1ix128.88 (3)O2iii—BA3—O2xxi46.1 (5)
O1xxiii—BA2—BA3130.5 (3)O2xxxiii—BA3—O2xiv166.1 (5)
O1xxiii—BA2—BA3xxii49.5 (3)O2xxxiii—BA3—O2xxxiv120.0000 (1)
O1xxiv—BA2—O1x97.6 (5)O2xxxiii—BA3—O2xxi73.9 (5)
O1xxiv—BA2—O1xvi97.6 (5)O2xiv—BA3—O2xxxiv46.1 (5)
O1xxiv—BA2—O1xxv180.0O2xiv—BA3—O2xxi120.0000 (1)
O1xxiv—BA2—BA1xxvi113.3 (3)O2xxxiv—BA3—O2xxi166.1 (5)
O1xxiv—BA2—BA1xxvii51.12 (3)BA1xxvii—O2—BA1xxxv92.2 (4)
O1xxiv—BA2—BA1xxii51.14 (3)BA1xxvii—O2—SB1xxxvi179.9115 (8)
O1xxiv—BA2—BA1x128.87 (3)BA1xxvii—O2—SB1xxxvii87.90 (13)
O1xxiv—BA2—BA1ii128.88 (3)BA1xxvii—O2—BA3xxii85.2 (2)
O1xxiv—BA2—BA1ix66.7 (3)BA1xxvii—O2—BA3xxxvi85.2 (2)
O1xxiv—BA2—BA3130.5 (3)BA1xxxv—O2—SB1xxxvi87.90 (13)
O1xxiv—BA2—BA3xxii49.5 (3)BA1xxxv—O2—SB1xxxvii179.9138 (8)
O1x—BA2—O1xvi82.4 (5)BA1xxxv—O2—BA3xxii85.2 (2)
O1x—BA2—O1xxv82.4 (5)BA1xxxv—O2—BA3xxxvi85.2 (2)
O1x—BA2—BA1xxvi128.87 (3)SB1xxxvi—O2—SB1xxxvii92.0 (6)
O1x—BA2—BA1xxvii66.7 (3)SB1xxxvi—O2—BA3xxii94.81 (16)
O1x—BA2—BA1xxii128.88 (3)SB1xxxvi—O2—BA3xxxvi94.81 (16)
O1x—BA2—BA1x51.12 (3)SB1xxxvii—O2—BA3xxii94.81 (16)
O1x—BA2—BA1ii113.3 (3)SB1xxxvii—O2—BA3xxxvi94.81 (16)
O1x—BA2—BA1ix51.14 (3)BA3xxii—O2—BA3xxxvi166.1 (5)
Symmetry codes: (i) x1, y, z; (ii) yx, x+1, z+3/2; (iii) xy, x, z+1/2; (iv) x+1, y, z; (v) y+1, xy, z; (vi) y+1, xy+1, z; (vii) yx, x, z; (viii) yx+1, x+1, z; (ix) yx+1, x+1, z+3/2; (x) yx, x, z+3/2; (xi) xy+1, x, z+1/2; (xii) xy+1, x+1, z+1/2; (xiii) x+1, y+1, z; (xiv) x+1, y, z+1/2; (xv) y+1, yx+1, z+1/2; (xvi) x, y, z+3/2; (xvii) y+1, xy+1, z+3/2; (xviii) yx+1, x+2, z+3/2; (xix) x, y+1, z; (xx) x+1, y+1, z+1/2; (xxi) y, yx+1, z+1/2; (xxii) xy, x, z1/2; (xxiii) x, y, z1/2; (xxiv) y, yx, z1/2; (xxv) y, xy, z+3/2; (xxvi) xy1, x1, z1/2; (xxvii) xy, x1, z1/2; (xxviii) y, xy, z; (xxix) x1, y1, z; (xxx) x, y1, z; (xxxi) yx1, x, z+3/2; (xxxii) xy1, x1, z+1/2; (xxxiii) x, y, z+1/2; (xxxiv) y, yx, z+1/2; (xxxv) x+1, y, z+1; (xxxvi) xy+1, x, z1/2; (xxxvii) x+1, y+1, z+1.
 

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