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High-resolution neutron powder diffraction has been used to investigate the structures and phase transitions in the double perovskites Ba2Bi3+Bi5+O6 (dibarium dibismuth hexaoxide) and Ba2BiSbO6 (dibarium bismuth antimony hexaoxide) in the temperature ranges 4.2-973 and 4.2-625 K, respectively. The charge-ordered bismuthate adopts four structures in the temperature range - monoclinic in P21/n, monoclinic in I2/m, rhombohedral in R\bar 3, and finally cubic in Fm\bar 3 m. The low-temperature monoclinic structure has been determined for the first time. The transitions from P21/n to I2/m, at 132 K, and R\bar 3 to Fm\bar 3m, at 820 K, are tricritical in nature; the transition from I2/m to R\bar 3 at ca 430 K is discontinuous. The behaviour of Ba2BiSbO6 is very similar, except that the transition temperatures are lower - 250 K for I2/m to R\bar 3 and 515 K for R\bar 3 to Fm\bar 3m - and the low-temperature structure is not formed at all. The R\bar 3 to Fm\bar 3 m transition in this compound is closer to second order in nature, although there is evidence for some contribution from higher-order terms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106018842/ws5040sup1.cif
Contains datablocks BABIO3_4K_overall, BABIO3_200K_overall, BABIO3_498K_overall, BABIO3_893K_overall, BA2BISBO6_4K_overall, BA2BISBO6_325K_overall, BA2BISBO6_570K_overall, publication_Bismuthates, BABIO3_4K_phase_1, BABIO3_200K_phase_1, BABIO3_498K_phase_1, BABIO3_893K_phase_1, BA2BISBO6_4K_phase_1, BA2BISBO6_325K_phase_1, BA2BISBO6_570K_phase_1, BABIO3_4K_p_01, BABIO3_4K_p_02, BABIO3_200K_p_01, BABIO3_200K_p_02, BABIO3_498K_p_01, BABIO3_498K_p_02, BABIO3_893K_p_01, BABIO3_893K_p_02, BA2BISBO6_4K_p_01, BA2BISBO6_4K_p_02, BA2BISBO6_325K_p_01, BA2BISBO6_325K_p_02, BA2BISBO6_570K_p_01, BA2BISBO6_570K_p_02, Instrument_HRPD

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768106018842/ws5040Isup2.hkl
Contains datablock I

Computing details top

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
(BABIO3_4K_phase_1) top
Crystal data top
BaBiO3β = 90.2691 (6)°
Mr = 394.31V = 327.18 (1) Å3
Monoclinic, P21/nZ = 4
a = 6.17410 (7) Å? radiation, λ = ? Å
b = 6.12484 (7) ÅT = 4 K
c = 8.65220 (9) Å?, ? × ? × ? mm
Data collection top
Refinement top
Least-squares matrix: fullExcluded region(s): Excluded features attributed to V and stainless steel frame
Rp = 0.051Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1642 #2 (bet-0) = 0.028600 #3 (bet-1) = 0.008372 #4 (sig-0) = 0.0 #5 (sig-1) = 509.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 16.02 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.05763 parameters
Rexp = 0.0290 restraints
R(F2) = 0.10941(Δ/σ)max = 0.06
χ2 = 8.762Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 0.234105 2: 2.170640E-02 3: 1.477890E-02 4: -2.605390E-03 5: 2.142340E-03 6: 9.160870E-03
4404 data points
Crystal data top
BaBiO3β = 90.2691 (6)°
Mr = 394.31V = 327.18 (1) Å3
Monoclinic, P21/nZ = 4
a = 6.17410 (7) Å? radiation, λ = ? Å
b = 6.12484 (7) ÅT = 4 K
c = 8.65220 (9) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = 0.051χ2 = 8.762
Rwp = 0.0574404 data points
Rexp = 0.02963 parameters
R(F2) = 0.109410 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.5045 (3)0.0130 (4)0.2493 (3)0.0037 (3)*
Bi30.00.00.00.0049 (4)*
Bi50.00.00.50.0072 (4)*
O10.0689 (2)0.0068 (4)0.2613 (2)0.00984
O20.2465 (3)0.2735 (4)0.0365 (3)0.01261
O30.2778 (3)0.7584 (4)0.0371 (3)0.01176
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0096 (8)0.0091 (10)0.0108 (9)0.0010 (11)0.0009 (8)0.0010 (18)
O20.0132 (13)0.0101 (18)0.015 (2)0.0019 (13)0.0031 (10)0.0004 (12)
O30.0112 (12)0.016 (2)0.008 (2)0.0048 (13)0.0001 (10)0.0017 (12)
Geometric parameters (Å, º) top
Ba—Bai4.388 (3)Bi3—O22.286 (2)
Ba—Baii4.388 (3)Bi3—O2xii2.286 (2)
Ba—Baiii4.309 (3)Bi3—O3ix2.2887 (19)
Ba—Baiv4.309 (3)Bi3—O3xv2.2887 (19)
Ba—Bav4.316 (4)Bi5—Baxi3.743 (2)
Ba—Bavi4.343 (4)Bi5—Ba3.8049 (19)
Ba—Bi33.781 (2)Bi5—Bai3.811 (2)
Ba—Bi3vii3.7523 (19)Bi5—Baii3.681 (2)
Ba—Bi3i3.689 (2)Bi5—Baxvi3.8049 (19)
Ba—Bi3ii3.818 (2)Bi5—Bavi3.743 (2)
Ba—Bi53.8049 (19)Bi5—Baxvii3.681 (2)
Ba—Bi5vii3.743 (2)Bi5—Baxviii3.811 (2)
Ba—Bi5i3.681 (2)Bi5—O12.1111 (17)
Ba—Bi5ii3.811 (2)Bi5—O1xvi2.1111 (17)
Ba—O12.694 (2)Bi5—O2i2.114 (2)
Ba—O1vii3.488 (2)Bi5—O2xviii2.114 (2)
Ba—O1i2.977 (3)Bi5—O3i2.118 (2)
Ba—O1ii3.217 (3)Bi5—O3xviii2.118 (2)
Ba—O23.420 (3)O1—Baxi3.488 (2)
Ba—O2i3.213 (3)O1—Ba2.694 (2)
Ba—O2v2.886 (4)O1—Bai3.217 (3)
Ba—O2viii2.791 (3)O1—Baii2.977 (3)
Ba—O3ix3.166 (3)O1—Bi32.2989 (17)
Ba—O3i3.470 (3)O1—Bi52.1111 (17)
Ba—O3x2.762 (3)O2—Ba3.420 (3)
Ba—O3viii2.915 (3)O2—Baii3.213 (3)
Bi3—Baxi3.7523 (19)O2—Bav2.886 (4)
Bi3—Ba3.781 (2)O2—Baxiv2.791 (3)
Bi3—Bai3.818 (2)O2—Bi32.286 (2)
Bi3—Baii3.689 (2)O2—Bi5ii2.114 (2)
Bi3—Baxii3.781 (2)O3—Baxix3.166 (3)
Bi3—Bav3.7523 (19)O3—Baii3.470 (3)
Bi3—Baxiii3.689 (2)O3—Bax2.762 (3)
Bi3—Baxiv3.818 (2)O3—Baxiv2.915 (3)
Bi3—O12.2989 (17)O3—Bi3xix2.2887 (19)
Bi3—O1xii2.2989 (17)O3—Bi5ii2.118 (2)
Bai—Ba—Baii88.53 (6)Baxi—Bi3—Baxiii109.23 (4)
Bai—Ba—Baiii90.4491 (15)Baxi—Bi3—Baxiv110.61 (4)
Bai—Ba—Baiv178.92 (7)Baxi—Bi3—O165.35 (5)
Bai—Ba—Bav91.31 (8)Baxi—Bi3—O1xii114.65 (5)
Bai—Ba—Bavi90.58 (8)Baxi—Bi3—O2129.79 (7)
Bai—Ba—Bi355.13 (5)Baxi—Bi3—O2xii50.21 (7)
Bai—Ba—Bi3vii127.04 (6)Baxi—Bi3—O3ix132.88 (7)
Bai—Ba—Bi3i55.01 (3)Baxi—Bi3—O3xv47.12 (7)
Bai—Ba—Bi3ii124.44 (7)Ba—Bi3—Bai70.53 (4)
Bai—Ba—Bi554.88 (5)Ba—Bi3—Baii71.93 (4)
Bai—Ba—Bi5vii126.62 (7)Ba—Bi3—Baxii180.0
Bai—Ba—Bi5i55.44 (3)Ba—Bi3—Bav69.91 (6)
Bai—Ba—Bi5ii125.02 (7)Ba—Bi3—Baxiii108.07 (4)
Bai—Ba—O146.87 (7)Ba—Bi3—Baxiv109.47 (4)
Bai—Ba—O1i37.03 (3)Ba—Bi3—O144.86 (4)
Bai—Ba—O2v89.98 (6)Ba—Bi3—O1xii135.14 (4)
Bai—Ba—O2xx138.22 (11)Ba—Bi3—O263.08 (6)
Bai—Ba—O3x138.30 (11)Ba—Bi3—O2xii116.92 (6)
Bai—Ba—O3xx92.90 (6)Ba—Bi3—O3ix56.68 (7)
Baii—Ba—Baiii178.92 (7)Ba—Bi3—O3xv123.32 (7)
Baii—Ba—Baiv90.4491 (15)Bai—Bi3—Baii109.34 (6)
Baii—Ba—Bav88.37 (8)Bai—Bi3—Baxii109.47 (4)
Baii—Ba—Bavi87.65 (8)Bai—Bi3—Bav110.61 (4)
Baii—Ba—Bi353.06 (5)Bai—Bi3—Baxiii70.66 (6)
Baii—Ba—Bi3vii124.95 (6)Bai—Bi3—Baxiv180.0
Baii—Ba—Bi3i123.74 (7)Bai—Bi3—O157.18 (6)
Baii—Ba—Bi3ii54.33 (3)Bai—Bi3—O1xii122.82 (6)
Baii—Ba—Bi552.82 (5)Bai—Bi3—O2133.48 (6)
Baii—Ba—Bi5vii124.53 (6)Bai—Bi3—O2xii46.52 (6)
Baii—Ba—Bi5i124.33 (7)Bai—Bi3—O3ix63.59 (7)
Baii—Ba—Bi5ii54.76 (3)Bai—Bi3—O3xv116.41 (7)
Baii—Ba—O141.72 (6)Baii—Bi3—Baxii108.07 (4)
Baii—Ba—O1i125.50 (7)Baii—Bi3—Bav109.23 (4)
Baii—Ba—O2v140.51 (11)Baii—Bi3—Baxiii180.0
Baii—Ba—O2xx90.71 (7)Baii—Bi3—Baxiv70.66 (6)
Baii—Ba—O3x87.65 (6)Baii—Bi3—O153.75 (6)
Baii—Ba—O3xx140.41 (10)Baii—Bi3—O1xii126.25 (6)
Baiii—Ba—Baiv90.57 (7)Baii—Bi3—O259.70 (8)
Baiii—Ba—Bav92.00 (8)Baii—Bi3—O2xii120.30 (8)
Baiii—Ba—Bavi92.02 (8)Baii—Bi3—O3ix127.80 (6)
Baiii—Ba—Bi3126.47 (7)Baii—Bi3—O3xv52.20 (6)
Baiii—Ba—Bi3vii56.03 (5)Baxii—Bi3—Bav110.09 (6)
Baiii—Ba—Bi3i55.30 (3)Baxii—Bi3—Baxiii71.93 (4)
Baiii—Ba—Bi3ii126.15 (8)Baxii—Bi3—Baxiv70.53 (4)
Baiii—Ba—Bi5126.22 (6)Baxii—Bi3—O1135.14 (4)
Baiii—Ba—Bi5vii55.96 (5)Baxii—Bi3—O1xii44.86 (4)
Baiii—Ba—Bi5i55.19 (3)Baxii—Bi3—O2116.92 (6)
Baiii—Ba—Bi5ii126.21 (7)Baxii—Bi3—O2xii63.08 (6)
Baiii—Ba—O1137.24 (7)Baxii—Bi3—O3ix123.32 (7)
Baiii—Ba—O1i53.49 (3)Baxii—Bi3—O3xv56.68 (7)
Baiii—Ba—O2v39.81 (6)Bav—Bi3—Baxiii70.77 (4)
Baiii—Ba—O2xx89.82 (9)Bav—Bi3—Baxiv69.39 (4)
Baiii—Ba—O3x93.35 (8)Bav—Bi3—O1114.65 (5)
Baiii—Ba—O3xx39.31 (6)Bav—Bi3—O1xii65.35 (5)
Baiv—Ba—Bav89.00 (8)Bav—Bi3—O250.21 (7)
Baiv—Ba—Bavi89.04 (8)Bav—Bi3—O2xii129.79 (7)
Baiv—Ba—Bi3124.37 (6)Bav—Bi3—O3ix47.12 (7)
Baiv—Ba—Bi3vii53.92 (5)Bav—Bi3—O3xv132.88 (7)
Baiv—Ba—Bi3i125.46 (8)Baxiii—Bi3—Baxiv109.34 (6)
Baiv—Ba—Bi3ii54.59 (3)Baviii—Bi3—O1126.25 (6)
Baiv—Ba—Bi5124.14 (6)Baviii—Bi3—O1xii53.75 (6)
Baiv—Ba—Bi5vii53.85 (5)Baviii—Bi3—O2120.30 (8)
Baiv—Ba—Bi5i125.52 (7)Baviii—Bi3—O2xii59.70 (8)
Baiv—Ba—Bi5ii54.48 (3)Baviii—Bi3—O3ix52.20 (6)
Baiv—Ba—O1132.08 (7)Baviii—Bi3—O3xv127.80 (6)
Baiv—Ba—O1i144.01 (7)Baxxi—Bi3—O1122.82 (6)
Baiv—Ba—O2v91.03 (8)Baxxi—Bi3—O1xii57.18 (6)
Baiv—Ba—O2xx41.44 (6)Baxxi—Bi3—O246.52 (6)
Baiv—Ba—O3x41.95 (6)Baxxi—Bi3—O2xii133.48 (6)
Baiv—Ba—O3xx87.68 (9)Baxxi—Bi3—O3ix116.41 (7)
Bav—Ba—Bavi175.55 (12)Baxxi—Bi3—O3xv63.59 (7)
Bav—Ba—Bi354.73 (4)O1—Bi3—O1xii179.972
Bav—Ba—Bi3vii55.35 (4)O1—Bi3—O290.13 (8)
Bav—Ba—Bi3i128.13 (9)O1—Bi3—O2xii89.87 (8)
Bav—Ba—Bi3ii122.51 (8)O1—Bi3—O3ix90.82 (8)
Bav—Ba—Bi5124.22 (7)O1—Bi3—O3xv89.18 (8)
Bav—Ba—Bi5vii125.80 (7)O1xii—Bi3—O289.87 (8)
Bav—Ba—Bi5i56.24 (5)O1xii—Bi3—O2xii90.13 (8)
Bav—Ba—Bi5ii53.43 (5)O1xii—Bi3—O3ix89.18 (8)
Bav—Ba—O191.66 (7)O1xii—Bi3—O3xv90.82 (8)
Bav—Ba—O1i90.26 (9)O2—Bi3—O2xii180.0
Bav—Ba—O2v52.21 (6)O2—Bi3—O3ix87.41 (9)
Bav—Ba—O2xx130.43 (10)O2—Bi3—O3xv92.59 (9)
Bav—Ba—O3x47.09 (6)O2xii—Bi3—O3ix92.59 (9)
Bav—Ba—O3xx131.10 (9)O2xii—Bi3—O3xv87.41 (9)
Bavi—Ba—Bi3123.70 (7)O3ix—Bi3—O3xv180.0
Bavi—Ba—Bi3vii125.99 (7)Baxi—Bi5—Ba109.76 (6)
Bavi—Ba—Bi3i56.06 (5)Baxi—Bi5—Bai69.56 (4)
Bavi—Ba—Bi3ii53.27 (5)Baxi—Bi5—Baii70.96 (4)
Bavi—Ba—Bi554.21 (4)Baxi—Bi5—Baxvi70.24 (6)
Bavi—Ba—Bi5vii55.55 (4)Baxi—Bi5—Bavi180.0
Bavi—Ba—Bi5i127.95 (9)Baxi—Bi5—Baxvii109.04 (4)
Bavi—Ba—Bi5ii122.36 (8)Baxi—Bi5—Baxviii110.44 (4)
Bavi—Ba—O186.70 (6)Baxi—Bi5—O166.51 (5)
Bavi—Ba—O1i93.67 (9)Baxi—Bi5—O1xvi113.49 (5)
Bavi—Ba—O2v131.82 (11)Baxi—Bi5—O2i132.48 (8)
Bavi—Ba—O2xx47.67 (7)Baxi—Bi5—O2xxii47.52 (8)
Bavi—Ba—O3x130.68 (11)Baxi—Bi5—O3i129.11 (7)
Bavi—Ba—O3xx52.78 (6)Baxi—Bi5—O3xxii50.89 (7)
Bi3—Ba—Bi3vii110.09 (6)Ba—Bi5—Bai70.36 (4)
Bi3—Ba—Bi3i110.12 (5)Ba—Bi5—Baii71.74 (4)
Bi3—Ba—Bi3ii107.38 (5)Ba—Bi5—Baxvi179.9802
Bi3—Ba—Bi569.54 (3)Ba—Bi5—Bavi70.24 (6)
Bi3—Ba—Bi5vii177.50 (7)Ba—Bi5—Baxvii108.26 (4)
Bi3—Ba—Bi5i71.27 (4)Ba—Bi5—Baxviii109.64 (4)
Bi3—Ba—Bi5ii69.89 (4)Ba—Bi5—O143.38 (5)
Bi3—Ba—O137.01 (4)Ba—Bi5—O1xvi136.62 (5)
Bi3—Ba—O1i83.02 (6)Ba—Bi5—O2i57.59 (7)
Bi3—Ba—O2v95.04 (7)Ba—Bi5—O2xxii122.41 (7)
Bi3—Ba—O2xx143.58 (9)Ba—Bi5—O3i64.57 (6)
Bi3—Ba—O3x90.65 (7)Ba—Bi5—O3xxii115.43 (6)
Bi3—Ba—O3xx147.72 (9)Bai—Bi5—Baii109.67 (6)
Bi3vii—Ba—Bi3i111.31 (5)Bai—Bi5—Baxvi109.64 (4)
Bi3vii—Ba—Bi3ii108.50 (5)Bai—Bi5—Bavi110.44 (4)
Bi3vii—Ba—Bi5177.57 (7)Bai—Bi5—Baxvii70.33 (6)
Bi3vii—Ba—Bi5vii70.50 (3)Bai—Bi5—Baxviii180.0
Bi3vii—Ba—Bi5i71.60 (4)Bai—Bi5—O157.56 (6)
Bi3vii—Ba—Bi5ii70.19 (4)Bai—Bi5—O1xvi122.44 (6)
Bi3vii—Ba—O1146.92 (8)Bai—Bi5—O2i63.07 (7)
Bi3vii—Ba—O1i97.34 (6)Bai—Bi5—O2xxii116.93 (7)
Bi3vii—Ba—O2v37.50 (4)Bai—Bi5—O3i134.81 (7)
Bi3vii—Ba—O2xx86.28 (6)Bai—Bi5—O3xxii45.19 (7)
Bi3vii—Ba—O3x37.38 (4)Baii—Bi5—Baxvi108.26 (4)
Bi3vii—Ba—O3xx84.51 (6)Baii—Bi5—Bavi109.04 (4)
Bi3i—Ba—Bi3ii109.34 (6)Baii—Bi5—Baxvii180.0
Bi3i—Ba—Bi570.92 (4)Baii—Bi5—Baxviii70.33 (6)
Bi3i—Ba—Bi5vii71.61 (4)Baii—Bi5—O153.97 (6)
Bi3i—Ba—Bi5i71.89 (4)Baii—Bi5—O1xvi126.03 (6)
Bi3i—Ba—Bi5ii178.22 (6)Baii—Bi5—O2i128.52 (8)
Bi3i—Ba—O190.20 (6)Baii—Bi5—O2xxii51.48 (8)
Bi3i—Ba—O1i38.51 (5)Baii—Bi5—O3i59.09 (7)
Bi3i—Ba—O2v86.18 (8)Baii—Bi5—O3xxii120.91 (7)
Bi3i—Ba—O2xx92.28 (8)Baxvi—Bi5—Bavi109.76 (6)
Bi3i—Ba—O3x148.45 (7)Baxvi—Bi5—Baxvii71.74 (4)
Bi3i—Ba—O3xx38.35 (5)Baxvi—Bi5—Baxviii70.36 (4)
Bi3ii—Ba—Bi569.56 (4)Baxvi—Bi5—O1136.62 (5)
Bi3ii—Ba—Bi5vii70.20 (4)Baxvi—Bi5—O1xvi43.38 (5)
Bi3ii—Ba—Bi5i178.51 (7)Baxvi—Bi5—O2i122.41 (7)
Bi3ii—Ba—Bi5ii69.09 (4)Baxvi—Bi5—O2xxii57.59 (7)
Bi3ii—Ba—O186.05 (6)Baxvi—Bi5—O3i115.43 (6)
Bi3ii—Ba—O1i145.97 (9)Baxvi—Bi5—O3xxii64.57 (6)
Bi3ii—Ba—O2v145.37 (7)Bavi—Bi5—Baxvii70.96 (4)
Bi3ii—Ba—O2xx36.46 (5)Bavi—Bi5—Baxviii69.56 (4)
Bi3ii—Ba—O3x85.30 (7)Bavi—Bi5—O1113.49 (5)
Bi3ii—Ba—O3xx94.00 (8)Bavi—Bi5—O1xvi66.51 (5)
Bi5—Ba—Bi5vii109.76 (6)Bavi—Bi5—O2i47.52 (8)
Bi5—Ba—Bi5i110.31 (5)Bavi—Bi5—O2xxii132.48 (8)
Bi5—Ba—Bi5ii107.56 (5)Bavi—Bi5—O3i50.89 (7)
Bi5—Ba—O132.56 (4)Bavi—Bi5—O3xxii129.11 (7)
Bi5—Ba—O1i85.02 (6)Baxvii—Bi5—Baxviii109.67 (6)
Bi5—Ba—O2v144.62 (8)Baxxiii—Bi5—O1126.03 (6)
Bi5—Ba—O2xx92.72 (7)Baxxiii—Bi5—O1xvi53.97 (6)
Bi5—Ba—O3x140.30 (8)Baxxiii—Bi5—O2i51.48 (8)
Bi5—Ba—O3xx97.01 (7)Baxxiii—Bi5—O2xxii128.52 (8)
Bi5vii—Ba—Bi5i111.14 (5)Baxxiii—Bi5—O3i120.91 (7)
Bi5vii—Ba—Bi5ii108.32 (5)Baxxiii—Bi5—O3xxii59.09 (7)
Bi5vii—Ba—O1142.17 (7)Baxxii—Bi5—O1122.44 (6)
Bi5vii—Ba—O1i99.36 (7)Baxxii—Bi5—O1xvi57.56 (6)
Bi5vii—Ba—O2v86.84 (6)Baxxii—Bi5—O2i116.93 (7)
Bi5vii—Ba—O2xx33.96 (5)Baxxii—Bi5—O2xxii63.07 (7)
Bi5vii—Ba—O3x88.51 (6)Baxxii—Bi5—O3i45.19 (7)
Bi5vii—Ba—O3xx34.33 (5)Baxxii—Bi5—O3xxii134.81 (7)
Bi5i—Ba—Bi5ii109.67 (6)O1—Bi5—O1xvi180.0
Bi5i—Ba—O193.12 (6)O1—Bi5—O2i90.38 (9)
Bi5i—Ba—O1i34.99 (4)O1—Bi5—O2xxii89.62 (9)
Bi5i—Ba—O2v34.98 (5)O1—Bi5—O3i90.00 (8)
Bi5i—Ba—O2xx144.81 (8)O1—Bi5—O3xxii90.00 (8)
Bi5i—Ba—O3x94.04 (8)O1xvi—Bi5—O2i89.62 (9)
Bi5i—Ba—O3xx87.49 (7)O1xvi—Bi5—O2xxii90.38 (9)
Bi5ii—Ba—O188.87 (6)O1xvi—Bi5—O3i90.00 (8)
Bi5ii—Ba—O1i142.79 (9)O1xvi—Bi5—O3xxii90.00 (8)
Bi5ii—Ba—O2v95.60 (7)O2i—Bi5—O2xxii179.9657
Bi5ii—Ba—O2xx86.85 (8)O2i—Bi5—O3i89.37 (10)
Bi5ii—Ba—O3x32.96 (5)O2i—Bi5—O3xxii90.63 (10)
Bi5ii—Ba—O3xx141.89 (8)O2xxii—Bi5—O3i90.63 (10)
O1—Ba—O1i83.90 (7)O2xxii—Bi5—O3xxii89.37 (10)
O1—Ba—O2v125.77 (9)O3i—Bi5—O3xxii180.0
O1—Ba—O2xx118.81 (9)Ba—O1—Baii101.25 (8)
O1—Ba—O3x119.30 (8)Ba—O1—Bi398.13 (6)
O1—Ba—O3xx125.00 (8)Ba—O1—Bi5104.05 (7)
O1i—Ba—O2v61.02 (7)Baii—O1—Bi387.73 (8)
O1i—Ba—O2xx128.33 (11)Baii—O1—Bi591.04 (8)
O1i—Ba—O3x127.71 (10)Bi3—O1—Bi5157.59 (7)
O1i—Ba—O3xx66.26 (7)Bav—O2—Baxiv98.76 (8)
O2v—Ba—O2xx115.40 (7)Bav—O2—Bi392.29 (9)
O2v—Ba—O3x68.02 (8)Bav—O2—Bi5ii93.54 (8)
O2v—Ba—O3xx79.08 (7)Baxxi—O2—Bi397.02 (8)
O2xx—Ba—O3x83.34 (7)Baxxi—O2—Bi5ii98.53 (10)
O2xx—Ba—O3xx62.83 (9)Bi3—O2—Bi5ii162.36 (13)
O3x—Ba—O3xx115.49 (7)Bax—O3—Baxiv98.73 (8)
Baxi—Bi3—Ba110.09 (6)Bax—O3—Bi3xix95.50 (8)
Baxi—Bi3—Bai69.39 (4)Bax—O3—Bi5ii101.85 (8)
Baxi—Bi3—Baii70.77 (4)Baxxi—O3—Bi3xix89.46 (7)
Baxi—Bi3—Baxii69.91 (6)Baxxi—O3—Bi5ii94.78 (9)
Baxi—Bi3—Bav179.9802Bi3xix—O3—Bi5ii161.27 (12)
Symmetry codes: (i) x+1/2, y1/2, z+1/2; (ii) x+1/2, y+1/2, z+1/2; (iii) x+3/2, y1/2, z+1/2; (iv) x+3/2, y+1/2, z+1/2; (v) x+1, y, z; (vi) x+1, y, z+1; (vii) x+1, y, z; (viii) x+1/2, y+1/2, z+1/2; (ix) x, y1, z; (x) x+1, y+1, z; (xi) x1, y, z; (xii) x, y, z; (xiii) x1/2, y1/2, z1/2; (xiv) x1/2, y+1/2, z1/2; (xv) x, y+1, z; (xvi) x, y, z+1; (xvii) x1/2, y1/2, z+1/2; (xviii) x1/2, y+1/2, z+1/2; (xix) x, y+1, z; (xx) x+3/2, y+3/2, z+3/2; (xxi) x+1/2, y+3/2, z+1/2; (xxii) x+1/2, y+3/2, z+3/2; (xxiii) x+1/2, y+1/2, z+3/2.
(BABIO3_200K_phase_1) top
Crystal data top
BaBiO3β = 90.2288 (6)°
Mr = 394.31V = 328.40 (1) Å3
Monoclinic, I2/mZ = 4
a = 6.18505 (7) Å? radiation, λ = ? Å
b = 6.13219 (7) ÅT = 200 K
c = 8.65846 (10) Å?, ? × ? × ? mm
Data collection top
Refinement top
Least-squares matrix: fullExcluded region(s): Excluded features attributed to V and stainless steel frame
Rp = 0.051Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1642 #2 (bet-0) = 0.028600 #3 (bet-1) = 0.008372 #4 (sig-0) = 0.0 #5 (sig-1) = 472.3 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 16.49 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.05750 parameters
Rexp = 0.0420 restraints
R(F2) = 0.13819(Δ/σ)max = 0.03
χ2 = 4.162Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 0.278215 2: -1.225960E-03 3: 1.576880E-02 4: -9.351330E-03 5: -5.927020E-03 6: 6.512980E-03
4404 data points
Crystal data top
BaBiO3β = 90.2288 (6)°
Mr = 394.31V = 328.40 (1) Å3
Monoclinic, I2/mZ = 4
a = 6.18505 (7) Å? radiation, λ = ? Å
b = 6.13219 (7) ÅT = 200 K
c = 8.65846 (10) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = 0.051χ2 = 4.162
Rwp = 0.0574404 data points
Rexp = 0.04250 parameters
R(F2) = 0.138190 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.5034 (3)0.00.2490 (3)0.0099 (3)*
Bi30.00.00.00.0083 (4)*
Bi50.00.00.50.0090 (4)*
O10.0664 (2)0.00.2611 (2)0.01812
O20.2623 (2)0.2580 (3)0.03547 (11)0.02138
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0152 (9)0.0246 (12)0.0146 (10)0.00.0009 (10)0.0
O20.0212 (6)0.0226 (8)0.0203 (7)0.0084 (5)0.0027 (6)0.0000 (11)
Geometric parameters (Å, º) top
Ba—Bai4.312 (5)Bi3—Baiv3.7582 (15)
Ba—Baii4.347 (5)Bi3—O12.296 (2)
Ba—Baiii4.385 (3)Bi3—O1xvii2.296 (2)
Ba—Baiv4.385 (3)Bi3—O22.2877 (16)
Ba—Bav4.325 (3)Bi3—O2xvii2.2877 (16)
Ba—Bavi4.325 (3)Bi3—O2xx2.2877 (16)
Ba—Bi33.780 (2)Bi3—O2xiii2.2877 (16)
Ba—Bi3vii3.760 (2)Bi5—Baxvi3.755 (2)
Ba—Bi3viii3.7582 (15)Bi5—Ba3.804 (2)
Ba—Bi3ix3.7582 (15)Bi5—Baxxi3.804 (2)
Ba—Bi53.804 (2)Bi5—Baii3.755 (2)
Ba—Bi5vii3.755 (2)Bi5—Baxxii3.7483 (15)
Ba—Bi5x3.7483 (15)Bi5—Baxxiii3.7483 (15)
Ba—Bi5xi3.7483 (15)Bi5—Baiii3.7483 (15)
Ba—O12.705 (2)Bi5—Baiv3.7483 (15)
Ba—O1vii3.483 (2)Bi5—O12.110 (2)
Ba—O1iii3.0976 (3)Bi5—O1xxi2.110 (2)
Ba—O1iv3.0976 (3)Bi5—O2xxii2.1105 (16)
Ba—O23.281 (2)Bi5—O2iii2.1105 (16)
Ba—O2i2.836 (3)Bi5—O2xiv2.1105 (16)
Ba—O2xii2.836 (3)Bi5—O2xxiv2.1105 (16)
Ba—O2xiii3.281 (2)O1—Baxvi3.483 (2)
Ba—O2viii2.868 (2)O1—Ba2.705 (2)
Ba—O2iii3.330 (3)O1—Baiii3.0976 (3)
Ba—O2xiv3.330 (3)O1—Baiv3.0976 (3)
Ba—O2xv2.868 (2)O1—Bi32.296 (2)
Bi3—Baxvi3.760 (2)O1—Bi52.110 (2)
Bi3—Ba3.780 (2)O2—Ba3.281 (2)
Bi3—Baxvii3.780 (2)O2—Bai2.836 (3)
Bi3—Bai3.760 (2)O2—Baxix2.868 (2)
Bi3—Baxviii3.7582 (15)O2—Baiv3.330 (3)
Bi3—Baxix3.7582 (15)O2—Bi32.2877 (16)
Bi3—Baiii3.7582 (15)O2—Bi5xi2.1105 (16)
Bai—Ba—Baii178.88 (10)O2i—Ba—O2xii67.82 (8)
Bai—Ba—Baiii89.98 (8)O2i—Ba—O2viii115.31 (6)
Bai—Ba—Baiv89.98 (8)O2i—Ba—O2xxv81.38 (4)
Bai—Ba—Bav90.46 (8)O2xii—Ba—O2viii81.38 (4)
Bai—Ba—Bavi90.46 (8)O2xii—Ba—O2xxv115.31 (6)
Bai—Ba—Bi354.89 (5)O2viii—Ba—O2xxv62.32 (10)
Bai—Ba—Bi3vii55.34 (5)Baxvi—Bi3—Ba110.23 (7)
Bai—Ba—Bi3viii125.32 (3)Baxvi—Bi3—Baxvii69.77 (7)
Bai—Ba—Bi3ix125.32 (3)Baxvi—Bi3—Bai179.9802
Bai—Ba—Bi5124.50 (7)Baxvi—Bi3—Baxviii109.76 (3)
Bai—Ba—Bi5vii125.69 (7)Baxvi—Bi3—Baxix109.76 (3)
Bai—Ba—Bi5x54.88 (3)Baxvi—Bi3—Baiii70.24 (3)
Bai—Ba—Bi5xi54.88 (3)Baxvi—Bi3—Baiv70.24 (3)
Bai—Ba—O191.88 (8)Baxvi—Bi3—O165.09 (5)
Bai—Ba—O1iii88.33 (7)Baxvi—Bi3—O1xvii114.91 (5)
Bai—Ba—O1iv88.33 (7)Baxvi—Bi3—O2131.17 (4)
Bai—Ba—O2i49.54 (5)Baxvi—Bi3—O2xvii48.83 (4)
Bai—Ba—O2xii49.54 (5)Baxvi—Bi3—O2xx48.83 (4)
Bai—Ba—O2viii130.84 (6)Baxvi—Bi3—O2xiii131.17 (4)
Bai—Ba—O2xxv130.84 (6)Ba—Bi3—Baxvii179.9802
Baii—Ba—Baiii89.21 (8)Ba—Bi3—Bai69.77 (7)
Baii—Ba—Baiv89.21 (8)Ba—Bi3—Baxviii108.86 (3)
Baii—Ba—Bav90.33 (8)Ba—Bi3—Baxix108.86 (3)
Baii—Ba—Bavi90.33 (8)Ba—Bi3—Baiii71.14 (3)
Baii—Ba—Bi3123.99 (7)Ba—Bi3—Baiv71.14 (3)
Baii—Ba—Bi3vii125.78 (7)Ba—Bi3—O145.14 (5)
Baii—Ba—Bi3viii54.67 (3)Ba—Bi3—O1xvii134.86 (5)
Baii—Ba—Bi3ix54.67 (3)Ba—Bi3—O259.58 (4)
Baii—Ba—Bi554.38 (5)Ba—Bi3—O2xvii120.42 (4)
Baii—Ba—Bi5vii55.43 (5)Ba—Bi3—O2xx120.42 (4)
Baii—Ba—Bi5x125.11 (3)Ba—Bi3—O2xiii59.58 (4)
Baii—Ba—Bi5xi125.11 (3)Baxvii—Bi3—Bai110.23 (7)
Baii—Ba—O186.99 (7)Baxvii—Bi3—Baxviii71.14 (3)
Baii—Ba—O1iii91.51 (7)Baxvii—Bi3—Baxix71.14 (3)
Baii—Ba—O1iv91.51 (7)Baxvii—Bi3—Baiii108.86 (3)
Baii—Ba—O2i131.22 (7)Baxvii—Bi3—Baiv108.86 (3)
Baii—Ba—O2xii131.22 (7)Baxvii—Bi3—O1134.86 (5)
Baii—Ba—O2viii49.99 (6)Baxvii—Bi3—O1xvii45.14 (5)
Baii—Ba—O2xxv49.99 (6)Baxvii—Bi3—O2120.42 (4)
Baiii—Ba—Baiv88.72 (7)Baxvii—Bi3—O2xvii59.58 (4)
Baiii—Ba—Bav90.4853 (14)Baxvii—Bi3—O2xx59.58 (4)
Baiii—Ba—Bavi179.09 (9)Baxvii—Bi3—O2xiii120.42 (4)
Baiii—Ba—Bi354.19 (5)Bai—Bi3—Baxviii70.24 (3)
Baiii—Ba—Bi3vii126.01 (7)Bai—Bi3—Baxix70.24 (3)
Baiii—Ba—Bi3viii54.67 (3)Bai—Bi3—Baiii109.76 (3)
Baiii—Ba—Bi3ix124.23 (8)Bai—Bi3—Baiv109.76 (3)
Baiii—Ba—Bi553.91 (4)Bai—Bi3—O1114.91 (5)
Baiii—Ba—Bi5vii125.51 (7)Bai—Bi3—O1xvii65.09 (5)
Baiii—Ba—Bi5x55.10 (3)Bai—Bi3—O248.83 (4)
Baiii—Ba—Bi5xi124.87 (8)Bai—Bi3—O2xvii131.17 (4)
Baiii—Ba—O144.40 (3)Bai—Bi3—O2xx131.17 (4)
Baiii—Ba—O1iii37.66 (2)Bai—Bi3—O2xiii48.83 (4)
Baiii—Ba—O1iv126.34 (7)Baxviii—Bi3—Baxix109.34 (7)
Baiii—Ba—O2i139.44 (12)Baxviii—Bi3—Baiii70.66 (7)
Baiii—Ba—O2xii88.83 (5)Baxviii—Bi3—Baiv179.9802
Baiii—Ba—O2viii91.89 (5)Baxviii—Bi3—O1124.60 (3)
Baiii—Ba—O2xxv139.16 (11)Baxviii—Bi3—O1xvii55.40 (3)
Baiv—Ba—Bav179.09 (9)Baxviii—Bi3—O2118.75 (6)
Baiv—Ba—Bavi90.4853 (14)Baxviii—Bi3—O2xvii130.36 (4)
Baiv—Ba—Bi354.19 (5)Baxviii—Bi3—O2xx61.25 (6)
Baiv—Ba—Bi3vii126.01 (7)Baxviii—Bi3—O2xiii49.64 (4)
Baiv—Ba—Bi3viii124.23 (8)Baxix—Bi3—Baiii179.972
Baiv—Ba—Bi3ix54.67 (3)Baxix—Bi3—Baiv70.66 (7)
Baiv—Ba—Bi553.91 (4)Baxix—Bi3—O1124.60 (3)
Baiv—Ba—Bi5vii125.51 (7)Baxix—Bi3—O1xvii55.40 (3)
Baiv—Ba—Bi5x124.87 (8)Baxix—Bi3—O249.64 (4)
Baiv—Ba—Bi5xi55.10 (3)Baxix—Bi3—O2xvii61.25 (6)
Baiv—Ba—O144.40 (3)Baxix—Bi3—O2xx130.36 (4)
Baiv—Ba—O1iii126.34 (7)Baxix—Bi3—O2xiii118.75 (6)
Baiv—Ba—O1iv37.66 (2)Baiii—Bi3—Baiv109.34 (7)
Baiv—Ba—O2i88.83 (5)Baiii—Bi3—O155.40 (3)
Baiv—Ba—O2xii139.44 (12)Baiii—Bi3—O1xvii124.60 (3)
Baiv—Ba—O2viii139.16 (11)Baiii—Bi3—O2130.36 (4)
Baiv—Ba—O2xxv91.89 (5)Baiii—Bi3—O2xvii118.75 (6)
Bav—Ba—Bavi90.30 (7)Baiii—Bi3—O2xx49.64 (4)
Bav—Ba—Bi3125.56 (7)Baiii—Bi3—O2xiii61.25 (6)
Bav—Ba—Bi3vii54.87 (5)Baiv—Bi3—O155.40 (3)
Bav—Ba—Bi3viii54.90 (3)Baiv—Bi3—O1xvii124.60 (3)
Bav—Ba—Bi3ix125.57 (8)Baiv—Bi3—O261.25 (6)
Bav—Ba—Bi5125.21 (7)Baiv—Bi3—O2xvii49.64 (4)
Bav—Ba—Bi5vii54.73 (5)Baiv—Bi3—O2xx118.75 (6)
Bav—Ba—Bi5x54.88 (3)Baiv—Bi3—O2xiii130.36 (4)
Bav—Ba—Bi5xi125.77 (8)O1—Bi3—O1xvii179.972
Bav—Ba—O1134.79 (4)O1—Bi3—O290.46 (4)
Bav—Ba—O1iii52.89 (2)O1—Bi3—O2xvii89.54 (4)
Bav—Ba—O1iv143.15 (7)O1—Bi3—O2xx89.54 (4)
Bav—Ba—O2i92.06 (7)O1—Bi3—O2xiii90.46 (4)
Bav—Ba—O2xii40.96 (4)O1xvii—Bi3—O289.54 (4)
Bav—Ba—O2viii40.42 (4)O1xvii—Bi3—O2xvii90.46 (4)
Bav—Ba—O2xxv88.42 (8)O1xvii—Bi3—O2xx90.46 (4)
Bavi—Ba—Bi3125.56 (7)O1xvii—Bi3—O2xiii89.54 (4)
Bavi—Ba—Bi3vii54.87 (5)O2—Bi3—O2xvii92.48 (9)
Bavi—Ba—Bi3viii125.57 (8)O2—Bi3—O2xx180.0
Bavi—Ba—Bi3ix54.90 (3)O2—Bi3—O2xiii87.52 (9)
Bavi—Ba—Bi5125.21 (7)O2xvii—Bi3—O2xx87.52 (9)
Bavi—Ba—Bi5vii54.73 (5)O2xvii—Bi3—O2xiii180.0
Bavi—Ba—Bi5x125.77 (8)O2xx—Bi3—O2xiii92.48 (9)
Bavi—Ba—Bi5xi54.88 (3)Baxvi—Bi5—Ba109.81 (7)
Bavi—Ba—O1134.79 (4)Baxvi—Bi5—Baxxi70.19 (7)
Bavi—Ba—O1iii143.15 (7)Baxvi—Bi5—Baii180.0
Bavi—Ba—O1iv52.89 (2)Baxvi—Bi5—Baxxii109.61 (3)
Bavi—Ba—O2i40.96 (4)Baxvi—Bi5—Baxxiii109.61 (3)
Bavi—Ba—O2xii92.06 (7)Baxvi—Bi5—Baiii70.39 (3)
Bavi—Ba—O2viii88.42 (8)Baxvi—Bi5—Baiv70.39 (3)
Bavi—Ba—O2xxv40.42 (4)Baxvi—Bi5—O166.10 (5)
Bi3—Ba—Bi3vii110.23 (7)Baxvi—Bi5—O1xxi113.90 (5)
Bi3—Ba—Bi3viii108.86 (3)Baxvi—Bi5—O2xxii49.32 (4)
Bi3—Ba—Bi3ix108.86 (3)Baxvi—Bi5—O2iii130.68 (4)
Bi3—Ba—Bi569.61 (3)Baxvi—Bi5—O2xxvi130.68 (4)
Bi3—Ba—Bi5vii179.4175 (7)Baxvi—Bi5—O2xxvii49.32 (4)
Bi3—Ba—Bi5x70.68 (4)Ba—Bi5—Baxxi179.9604
Bi3—Ba—Bi5xi70.68 (4)Ba—Bi5—Baii70.19 (7)
Bi3—Ba—O136.99 (5)Ba—Bi5—Baxxii109.02 (3)
Bi3—Ba—O1iii82.49 (5)Ba—Bi5—Baxxiii109.02 (3)
Bi3—Ba—O1iv82.49 (5)Ba—Bi5—Baiii70.99 (3)
Bi3—Ba—O2i92.86 (6)Ba—Bi5—Baiv70.99 (3)
Bi3—Ba—O2xii92.86 (6)Ba—Bi5—O143.71 (5)
Bi3—Ba—O2viii145.85 (5)Ba—Bi5—O1xxi136.29 (5)
Bi3—Ba—O2xxv145.85 (5)Ba—Bi5—O2xxii119.22 (4)
Bi3vii—Ba—Bi3viii109.76 (3)Ba—Bi5—O2iii60.78 (4)
Bi3vii—Ba—Bi3ix109.76 (3)Ba—Bi5—O2xxvi60.78 (4)
Bi3vii—Ba—Bi5179.8393 (2)Ba—Bi5—O2xxvii119.22 (4)
Bi3vii—Ba—Bi5vii70.35 (3)Baxxi—Bi5—Baii109.81 (7)
Bi3vii—Ba—Bi5x70.91 (4)Baxxi—Bi5—Baxxii70.99 (3)
Bi3vii—Ba—Bi5xi70.91 (4)Baxxi—Bi5—Baxxiii70.99 (3)
Bi3vii—Ba—O1147.22 (9)Baxxi—Bi5—Baiii109.02 (3)
Bi3vii—Ba—O1iii95.62 (5)Baxxi—Bi5—Baiv109.02 (3)
Bi3vii—Ba—O1iv95.62 (5)Baxxi—Bi5—O1136.29 (5)
Bi3vii—Ba—O2i37.39 (4)Baxxi—Bi5—O1xxi43.71 (5)
Bi3vii—Ba—O2xii37.39 (4)Baxxi—Bi5—O2xxii60.78 (4)
Bi3vii—Ba—O2viii85.29 (4)Baxxi—Bi5—O2iii119.22 (4)
Bi3vii—Ba—O2xxv85.29 (4)Baxxi—Bi5—O2xxvi119.22 (4)
Bi3viii—Ba—Bi3ix109.34 (7)Baxxi—Bi5—O2xxvii60.78 (4)
Bi3viii—Ba—Bi570.32 (4)Baii—Bi5—Baxxii70.39 (3)
Bi3viii—Ba—Bi5vii70.85 (4)Baii—Bi5—Baxxiii70.39 (3)
Bi3viii—Ba—Bi5x70.4414 (9)Baii—Bi5—Baiii109.61 (3)
Bi3viii—Ba—Bi5xi179.3167 (7)Baii—Bi5—Baiv109.61 (3)
Bi3viii—Ba—O188.26 (4)Baii—Bi5—O1113.90 (5)
Bi3viii—Ba—O1iii37.60 (5)Baii—Bi5—O1xxi66.10 (5)
Bi3viii—Ba—O1iv145.37 (10)Baii—Bi5—O2xxii130.68 (4)
Bi3viii—Ba—O2i146.74 (6)Baii—Bi5—O2iii49.32 (4)
Bi3viii—Ba—O2xii85.75 (4)Baii—Bi5—O2xxvi49.32 (4)
Bi3viii—Ba—O2viii37.44 (3)Baii—Bi5—O2xxvii130.68 (4)
Bi3viii—Ba—O2xxv92.89 (8)Baxxii—Bi5—Baxxiii109.77 (7)
Bi3ix—Ba—Bi570.32 (4)Baxxii—Bi5—Baiii70.23 (7)
Bi3ix—Ba—Bi5vii70.85 (4)Baxxii—Bi5—Baiv180.0
Bi3ix—Ba—Bi5x179.3170 (7)Baxxii—Bi5—O1124.27 (3)
Bi3ix—Ba—Bi5xi70.4414 (9)Baxxii—Bi5—O1xxi55.73 (3)
Bi3ix—Ba—O188.26 (4)Baxxii—Bi5—O2xxii60.72 (4)
Bi3ix—Ba—O1iii145.37 (10)Baxxii—Bi5—O2iii48.61 (6)
Bi3ix—Ba—O1iv37.60 (5)Baxxii—Bi5—O2xxvi119.28 (4)
Bi3ix—Ba—O2i85.75 (4)Baxxii—Bi5—O2xxvii131.39 (6)
Bi3ix—Ba—O2xii146.74 (6)Baxxiii—Bi5—Baiii180.0
Bi3ix—Ba—O2viii92.89 (8)Baxxiii—Bi5—Baiv70.23 (7)
Bi3ix—Ba—O2xxv37.44 (3)Baxxiii—Bi5—O1124.27 (3)
Bi5—Ba—Bi5vii109.81 (7)Baxxiii—Bi5—O1xxi55.73 (3)
Bi5—Ba—Bi5x109.02 (3)Baxxiii—Bi5—O2xxii131.39 (6)
Bi5—Ba—Bi5xi109.02 (3)Baxxiii—Bi5—O2iii119.28 (4)
Bi5—Ba—O132.62 (4)Baxxiii—Bi5—O2xxvi48.61 (6)
Bi5—Ba—O1iii84.36 (5)Baxxiii—Bi5—O2xxvii60.72 (4)
Bi5—Ba—O1iv84.36 (5)Baiii—Bi5—Baiv109.77 (7)
Bi5—Ba—O2i142.55 (4)Baiii—Bi5—O155.73 (3)
Bi5—Ba—O2xii142.55 (4)Baiii—Bi5—O1xxi124.27 (3)
Bi5—Ba—O2viii94.84 (6)Baiii—Bi5—O2xxii48.61 (6)
Bi5—Ba—O2xxv94.84 (6)Baiii—Bi5—O2iii60.72 (4)
Bi5vii—Ba—Bi5x109.61 (3)Baiii—Bi5—O2xxvi131.39 (6)
Bi5vii—Ba—Bi5xi109.61 (3)Baiii—Bi5—O2xxvii119.28 (4)
Bi5vii—Ba—O1142.42 (9)Baiv—Bi5—O155.73 (3)
Bi5vii—Ba—O1iii97.48 (5)Baiv—Bi5—O1xxi124.27 (3)
Bi5vii—Ba—O1iv97.48 (5)Baiv—Bi5—O2xxii119.28 (4)
Bi5vii—Ba—O2i87.62 (5)Baiv—Bi5—O2iii131.39 (6)
Bi5vii—Ba—O2xii87.62 (5)Baiv—Bi5—O2xxvi60.72 (4)
Bi5vii—Ba—O2viii33.92 (5)Baiv—Bi5—O2xxvii48.61 (6)
Bi5vii—Ba—O2xxv33.92 (5)O1—Bi5—O1xxi179.9657
Bi5x—Ba—Bi5xi109.77 (7)O1—Bi5—O2xxii89.75 (4)
Bi5x—Ba—O191.08 (4)O1—Bi5—O2iii90.25 (4)
Bi5x—Ba—O1iii34.26 (4)O1—Bi5—O2xxvi90.25 (4)
Bi5x—Ba—O1iv142.46 (10)O1—Bi5—O2xxvii89.75 (4)
Bi5x—Ba—O2i94.76 (7)O1xxi—Bi5—O2xxii90.25 (4)
Bi5x—Ba—O2xii33.94 (3)O1xxi—Bi5—O2iii89.75 (4)
Bi5x—Ba—O2viii87.30 (3)O1xxi—Bi5—O2xxvi89.75 (4)
Bi5x—Ba—O2xxv143.08 (7)O1xxi—Bi5—O2xxvii90.25 (4)
Bi5xi—Ba—O191.08 (4)O2xxii—Bi5—O2iii90.65 (10)
Bi5xi—Ba—O1iii142.46 (10)O2xxii—Bi5—O2xxvi180.0
Bi5xi—Ba—O1iv34.26 (4)O2xxii—Bi5—O2xxvii89.35 (10)
Bi5xi—Ba—O2i33.94 (3)O2iii—Bi5—O2xxvi89.35 (10)
Bi5xi—Ba—O2xii94.76 (7)O2iii—Bi5—O2xxvii179.9802
Bi5xi—Ba—O2viii143.08 (7)O2xxvi—Bi5—O2xxvii90.65 (10)
Bi5xi—Ba—O2xxv87.30 (3)Ba—O1—Baiii97.94 (4)
O1—Ba—O1iii82.06 (4)Ba—O1—Baiv97.94 (4)
O1—Ba—O1iv82.06 (4)Ba—O1—Bi397.86 (7)
O1—Ba—O2i122.57 (7)Ba—O1—Bi5103.68 (7)
O1—Ba—O2xii122.57 (7)Baiii—O1—Baiv163.64 (9)
O1—Ba—O2viii122.01 (7)Baiii—O1—Bi387.00 (7)
O1—Ba—O2xxv122.01 (7)Baiii—O1—Bi590.01 (7)
O1iii—Ba—O1iv163.64 (9)Baiv—O1—Bi387.00 (7)
O1iii—Ba—O2i127.25 (10)Baiv—O1—Bi590.01 (7)
O1iii—Ba—O2xii60.06 (5)Bi3—O1—Bi5158.46 (7)
O1iii—Ba—O2viii65.40 (5)Bai—O2—Baxix98.62 (4)
O1iii—Ba—O2xxv127.45 (10)Bai—O2—Bi393.79 (6)
O1iv—Ba—O2i60.06 (5)Bai—O2—Bi5xi97.45 (6)
O1iv—Ba—O2xii127.25 (10)Baxix—O2—Bi392.92 (5)
O1iv—Ba—O2viii127.45 (10)Baxix—O2—Bi5xi96.76 (8)
O1iv—Ba—O2xxv65.40 (5)Bi3—O2—Bi5xi163.89 (5)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y, z+1; (iii) x+1/2, y1/2, z+1/2; (iv) x+1/2, y+1/2, z+1/2; (v) x+3/2, y1/2, z+1/2; (vi) x+3/2, y+1/2, z+1/2; (vii) x+1, y, z; (viii) x+1/2, y1/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+1/2, y1/2, z1/2; (xi) x+1/2, y+1/2, z1/2; (xii) x+1, y, z; (xiii) x, y, z; (xiv) x1/2, y1/2, z1/2; (xv) x1/2, y1/2, z1/2; (xvi) x1, y, z; (xvii) x, y, z; (xviii) x1/2, y1/2, z1/2; (xix) x1/2, y+1/2, z1/2; (xx) x, y, z; (xxi) x, y, z+1; (xxii) x1/2, y1/2, z+1/2; (xxiii) x1/2, y+1/2, z+1/2; (xxiv) x3/2, y1/2, z1/2; (xxv) x+1/2, y+1/2, z+1/2; (xxvi) x+1/2, y+1/2, z+1/2; (xxvii) x1/2, y+1/2, z+1/2.
(BABIO3_498K_phase_1) top
Crystal data top
BaBiO3V = 497.34 (3) Å3
Mr = 394.31Z = 6
Trigonal, R3? radiation, λ = ? Å
a = 6.17944 (13) ÅT = 498 K
c = 15.0393 (3) Å?, ? × ? × ? mm
Data collection top
Refinement top
Least-squares matrix: fullExcluded region(s): Various unidentified features in this repeat longer run
Rp = 0.087Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1642 #2 (bet-0) = 0.028600 #3 (bet-1) = 0.008372 #4 (sig-0) = 0.0 #5 (sig-1) = 438.8 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 18.78 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.10034 parameters
Rexp = 0.1110 restraints
R(F2) = 0.14504(Δ/σ)max = 0.07
χ2 = 1.664Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 0.171336 2: 2.998550E-02 3: 1.150790E-02 4: -9.586610E-04 5: -1.840630E-03 6: 5.242000E-03
4404 data points
Crystal data top
BaBiO3V = 497.34 (3) Å3
Mr = 394.31Z = 6
Trigonal, R3? radiation, λ = ? Å
a = 6.17944 (13) ÅT = 498 K
c = 15.0393 (3) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = 0.087χ2 = 1.664
Rwp = 0.1004404 data points
Rexp = 0.11134 parameters
R(F2) = 0.145040 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.00.00.2503 (8)0.0279 (6)*
Bi30.00.00.00.0215 (4)*
Bi50.00.00.50.0215 (4)*
O0.5414 (6)0.0107 (11)0.2522 (4)0.04859
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O0.053 (3)0.0451 (14)0.0527 (11)0.028 (3)0.025 (3)0.0064 (9)
Geometric parameters (Å, º) top
Ba—Bai4.355 (13)Bi3—Baxii3.780 (4)
Ba—Baii4.355 (13)Bi3—Baiv3.780 (4)
Ba—Baiii4.355 (13)Bi3—Bav3.780 (4)
Ba—Baiv4.365 (14)Bi3—Bavi3.780 (4)
Ba—Bav4.365 (14)Bi3—Ox2.228 (6)
Ba—Bavi4.365 (14)Bi3—Oxxiii2.228 (6)
Ba—Bi33.764 (12)Bi3—Oxxiv2.228 (6)
Ba—Bi3vii3.780 (4)Bi3—Ovi2.228 (6)
Ba—Bi3viii3.780 (4)Bi3—Oxx2.228 (6)
Ba—Bi3ix3.780 (4)Bi3—Oxxi2.228 (6)
Ba—Bi53.755 (12)Bi5—Ba3.755 (12)
Ba—Bi5x3.783 (4)Bi5—Baxxv3.755 (12)
Ba—Bi5xi3.783 (4)Bi5—Bai3.783 (4)
Ba—Bi5xii3.783 (4)Bi5—Baii3.783 (4)
Ba—Oxiii2.8015 (15)Bi5—Baiii3.783 (4)
Ba—O3.3793 (14)Bi5—Bavii3.783 (4)
Ba—Oxiv2.8015 (15)Bi5—Baviii3.783 (4)
Ba—Oxv3.3793 (14)Bi5—Baix3.783 (4)
Ba—Oxvi3.3793 (14)Bi5—Oii2.172 (6)
Ba—Oxvii2.8015 (15)Bi5—Oxviii2.172 (6)
Ba—Oii3.027 (9)Bi5—Oxix2.172 (6)
Ba—Oxviii3.027 (9)Bi5—Oviii2.172 (6)
Ba—Oxix3.027 (9)Bi5—Oxxvi2.172 (6)
Ba—Ovi3.153 (9)Bi5—Oxxvii2.172 (6)
Ba—Oxx3.153 (9)O—Ba3.3793 (14)
Ba—Oxxi3.153 (9)O—Baxxviii2.8015 (15)
Bi3—Ba3.764 (12)O—Baii3.027 (9)
Bi3—Baxxii3.764 (12)O—Bavi3.153 (9)
Bi3—Bax3.780 (4)O—Bi3ix2.228 (6)
Bi3—Baxi3.780 (4)O—Bi5xi2.172 (6)
Bai—Ba—Baii90.4 (4)Oxviii—Ba—Oxix60.1 (2)
Bai—Ba—Baiii90.4 (4)Ba—Bi3—Baxxii180.0
Bai—Ba—Baiv89.7543 (17)Ba—Bi3—Bax109.29 (17)
Bai—Ba—Bav89.7543 (17)Ba—Bi3—Baxi109.29 (17)
Bai—Ba—Bavi179.8113 (17)Ba—Bi3—Baxii109.29 (17)
Bai—Ba—Bi3125.0 (3)Ba—Bi3—Baiv70.71 (17)
Bai—Ba—Bi3vii54.82 (8)Ba—Bi3—Bav70.71 (17)
Bai—Ba—Bi3viii54.82 (8)Ba—Bi3—Bavi70.71 (17)
Bai—Ba—Bi3ix125.7 (4)Ba—Bi3—Ox123.22 (14)
Bai—Ba—Bi555.0 (3)Ba—Bi3—Oxxiii123.22 (14)
Bai—Ba—Bi5x54.41 (9)Ba—Bi3—Oxxiv123.22 (14)
Bai—Ba—Bi5xi125.24 (8)Ba—Bi3—Ovi56.78 (14)
Bai—Ba—Bi5xii125.24 (8)Ba—Bi3—Oxx56.78 (14)
Bai—Ba—Oxiii43.66 (12)Ba—Bi3—Oxxi56.78 (14)
Bai—Ba—Oxiv90.6 (2)Baxxii—Bi3—Bax70.71 (17)
Bai—Ba—Oxvii134.0 (4)Baxxii—Bi3—Baxi70.71 (17)
Bai—Ba—Oii39.71 (16)Baxxii—Bi3—Baxii70.71 (17)
Bai—Ba—Oxviii90.0 (4)Baxxii—Bi3—Baiv109.29 (17)
Bai—Ba—Oxix50.7 (2)Baxxii—Bi3—Bav109.29 (17)
Baii—Ba—Baiii90.4 (4)Baxxii—Bi3—Bavi109.29 (17)
Baii—Ba—Baiv89.7543 (17)Baxxii—Bi3—Ox56.78 (14)
Baii—Ba—Bav179.8102 (17)Baxxii—Bi3—Oxxiii56.78 (14)
Baii—Ba—Bavi89.7543 (17)Baxxii—Bi3—Oxxiv56.78 (14)
Baii—Ba—Bi3125.0 (3)Baxxii—Bi3—Ovi123.22 (14)
Baii—Ba—Bi3vii54.82 (8)Baxxii—Bi3—Oxx123.22 (14)
Baii—Ba—Bi3viii125.7 (4)Baxxii—Bi3—Oxxi123.22 (14)
Baii—Ba—Bi3ix54.82 (8)Bax—Bi3—Baxi109.65 (17)
Baii—Ba—Bi555.0 (3)Bax—Bi3—Baxii109.65 (17)
Baii—Ba—Bi5x125.24 (8)Bax—Bi3—Baiv70.35 (17)
Baii—Ba—Bi5xi54.41 (9)Bax—Bi3—Bav70.35 (17)
Baii—Ba—Bi5xii125.24 (8)Bax—Bi3—Bavi180.0
Baii—Ba—Oxiii134.0 (4)Bax—Bi3—Ox62.29 (9)
Baii—Ba—Oxiv43.66 (12)Bax—Bi3—Oxxiii126.80 (17)
Baii—Ba—Oxvii90.6 (2)Bax—Bi3—Oxxiv47.39 (8)
Baii—Ba—Oii50.7 (2)Bax—Bi3—Ovi117.71 (9)
Baii—Ba—Oxviii39.71 (16)Bax—Bi3—Oxx53.20 (17)
Baii—Ba—Oxix90.0 (4)Bax—Bi3—Oxxi132.61 (8)
Baiii—Ba—Baiv179.8092 (17)Baxi—Bi3—Baxii109.65 (17)
Baiii—Ba—Bav89.7543 (17)Baxi—Bi3—Baiv70.35 (17)
Baiii—Ba—Bavi89.7543 (17)Baxi—Bi3—Bav179.9802
Baiii—Ba—Bi3125.0 (3)Baxi—Bi3—Bavi70.35 (17)
Baiii—Ba—Bi3vii125.7 (4)Baxi—Bi3—Ox47.39 (8)
Baiii—Ba—Bi3viii54.82 (8)Baxi—Bi3—Oxxiii62.29 (9)
Baiii—Ba—Bi3ix54.82 (8)Baxi—Bi3—Oxxiv126.80 (17)
Baiii—Ba—Bi555.0 (3)Baxi—Bi3—Ovi132.61 (8)
Baiii—Ba—Bi5x125.24 (8)Baxi—Bi3—Oxx117.71 (9)
Baiii—Ba—Bi5xi125.24 (8)Baxi—Bi3—Oxxi53.20 (17)
Baiii—Ba—Bi5xii54.41 (9)Baxii—Bi3—Baiv180.0
Baiii—Ba—Oxiii90.6 (2)Baxii—Bi3—Bav70.35 (17)
Baiii—Ba—Oxiv134.0 (4)Baxii—Bi3—Bavi70.35 (17)
Baiii—Ba—Oxvii43.66 (12)Baxii—Bi3—Ox126.80 (17)
Baiii—Ba—Oii90.0 (4)Baxii—Bi3—Oxxiii47.39 (8)
Baiii—Ba—Oxviii50.7 (2)Baxii—Bi3—Oxxiv62.29 (9)
Baiii—Ba—Oxix39.71 (16)Baxii—Bi3—Ovi53.20 (17)
Baiv—Ba—Bav90.1 (4)Baxii—Bi3—Oxx132.61 (8)
Baiv—Ba—Bavi90.1 (4)Baxii—Bi3—Oxxi117.71 (9)
Baiv—Ba—Bi354.8 (3)Baiv—Bi3—Bav109.65 (17)
Baiv—Ba—Bi3vii54.48 (8)Baiv—Bi3—Bavi109.65 (17)
Baiv—Ba—Bi3viii125.18 (8)Baiv—Bi3—Ox53.20 (17)
Baiv—Ba—Bi3ix125.18 (8)Baiv—Bi3—Oxxiii132.61 (8)
Baiv—Ba—Bi5125.2 (3)Baiv—Bi3—Oxxiv117.71 (9)
Baiv—Ba—Bi5x54.76 (8)Baiv—Bi3—Ovi126.80 (17)
Baiv—Ba—Bi5xi54.76 (8)Baiv—Bi3—Oxx47.39 (8)
Baiv—Ba—Bi5xii125.4 (4)Baiv—Bi3—Oxxi62.29 (9)
Baiv—Ba—Oxiii89.4 (2)Bav—Bi3—Bavi109.65 (17)
Baiv—Ba—Oxiv46.10 (12)Bav—Bi3—Ox132.61 (8)
Baiv—Ba—Oxvii136.2 (4)Bav—Bi3—Oxxiii117.71 (9)
Baiv—Ba—Oii90.2 (2)Bav—Bi3—Oxxiv53.20 (17)
Baiv—Ba—Oxviii129.47 (16)Bav—Bi3—Ovi47.39 (8)
Baiv—Ba—Oxix140.4 (2)Bav—Bi3—Oxx62.29 (9)
Bav—Ba—Bavi90.1 (4)Bav—Bi3—Oxxi126.80 (17)
Bav—Ba—Bi354.8 (3)Bavi—Bi3—Ox117.71 (9)
Bav—Ba—Bi3vii125.18 (8)Bavi—Bi3—Oxxiii53.20 (17)
Bav—Ba—Bi3viii54.48 (8)Bavi—Bi3—Oxxiv132.61 (8)
Bav—Ba—Bi3ix125.18 (8)Bavi—Bi3—Ovi62.29 (9)
Bav—Ba—Bi5125.2 (3)Bavi—Bi3—Oxx126.80 (17)
Bav—Ba—Bi5x54.76 (8)Bavi—Bi3—Oxxi47.39 (8)
Bav—Ba—Bi5xi125.4 (4)Ox—Bi3—Oxxiii92.9 (2)
Bav—Ba—Bi5xii54.76 (8)Ox—Bi3—Oxxiv92.9 (2)
Bav—Ba—Oxiii46.10 (12)Ox—Bi3—Ovi180.0
Bav—Ba—Oxiv136.2 (4)Ox—Bi3—Oxx87.2 (2)
Bav—Ba—Oxvii89.4 (2)Ox—Bi3—Oxxi87.2 (2)
Bav—Ba—Oii129.47 (16)Oxxiii—Bi3—Oxxiv92.9 (2)
Bav—Ba—Oxviii140.4 (2)Oxxiii—Bi3—Ovi87.2 (2)
Bav—Ba—Oxix90.2 (2)Oxxiii—Bi3—Oxx180.0
Bavi—Ba—Bi354.8 (3)Oxxiii—Bi3—Oxxi87.2 (2)
Bavi—Ba—Bi3vii125.18 (8)Oxxiv—Bi3—Ovi87.2 (2)
Bavi—Ba—Bi3viii125.18 (8)Oxxiv—Bi3—Oxx87.2 (2)
Bavi—Ba—Bi3ix54.48 (8)Oxxiv—Bi3—Oxxi179.9802
Bavi—Ba—Bi5125.2 (3)Ovi—Bi3—Oxx92.9 (2)
Bavi—Ba—Bi5x125.4 (4)Ovi—Bi3—Oxxi92.9 (2)
Bavi—Ba—Bi5xi54.76 (8)Oxx—Bi3—Oxxi92.9 (2)
Bavi—Ba—Bi5xii54.76 (8)Ba—Bi5—Baxxv180.0
Bavi—Ba—Oxiii136.2 (4)Ba—Bi5—Bai70.58 (17)
Bavi—Ba—Oxiv89.4 (2)Ba—Bi5—Baii70.58 (17)
Bavi—Ba—Oxvii46.10 (12)Ba—Bi5—Baiii70.58 (17)
Bavi—Ba—Oii140.4 (2)Ba—Bi5—Bavii109.42 (17)
Bavi—Ba—Oxviii90.2 (2)Ba—Bi5—Baviii109.42 (17)
Bavi—Ba—Oxix129.47 (16)Ba—Bi5—Baix109.42 (17)
Bi3—Ba—Bi3vii109.29 (17)Ba—Bi5—Oii53.70 (15)
Bi3—Ba—Bi3viii109.29 (17)Ba—Bi5—Oxviii53.70 (15)
Bi3—Ba—Bi3ix109.29 (17)Ba—Bi5—Oxix53.70 (15)
Bi3—Ba—Bi5180.0Ba—Bi5—Oviii126.30 (15)
Bi3—Ba—Bi5x70.58 (17)Ba—Bi5—Oxxvi126.30 (15)
Bi3—Ba—Bi5xi70.58 (17)Ba—Bi5—Oxxvii126.30 (15)
Bi3—Ba—Bi5xii70.58 (17)Baxxv—Bi5—Bai109.42 (17)
Bi3—Ba—Oxiii90.6 (3)Baxxv—Bi5—Baii109.42 (17)
Bi3—Ba—Oxiv90.6 (3)Baxxv—Bi5—Baiii109.42 (17)
Bi3—Ba—Oxvii90.6 (3)Baxxv—Bi5—Bavii70.58 (17)
Bi3—Ba—Oii144.66 (14)Baxxv—Bi5—Baviii70.58 (17)
Bi3—Ba—Oxviii144.66 (14)Baxxv—Bi5—Baix70.58 (17)
Bi3—Ba—Oxix144.66 (14)Baxxv—Bi5—Oii126.30 (15)
Bi3vii—Ba—Bi3viii109.65 (17)Baxxv—Bi5—Oxviii126.30 (15)
Bi3vii—Ba—Bi3ix109.65 (17)Baxxv—Bi5—Oxix126.30 (15)
Bi3vii—Ba—Bi570.71 (17)Baxxv—Bi5—Oviii53.70 (15)
Bi3vii—Ba—Bi5x70.4133 (6)Baxxv—Bi5—Oxxvi53.70 (15)
Bi3vii—Ba—Bi5xi70.4133 (6)Baxxv—Bi5—Oxxvii53.70 (15)
Bi3vii—Ba—Bi5xii179.8764 (7)Bai—Bi5—Baii109.52 (17)
Bi3vii—Ba—Oxiii88.71 (15)Bai—Bi5—Baiii109.52 (17)
Bi3vii—Ba—Oxiv35.81 (16)Bai—Bi5—Bavii70.48 (17)
Bi3vii—Ba—Oxvii145.4 (3)Bai—Bi5—Baviii70.48 (17)
Bi3vii—Ba—Oii36.10 (14)Bai—Bi5—Baix180.0
Bi3vii—Ba—Oxviii85.51 (18)Bai—Bi5—Oii47.13 (12)
Bi3vii—Ba—Oxix94.5 (2)Bai—Bi5—Oxviii123.56 (17)
Bi3viii—Ba—Bi3ix109.65 (17)Bai—Bi5—Oxix62.42 (8)
Bi3viii—Ba—Bi570.71 (17)Bai—Bi5—Oviii132.87 (12)
Bi3viii—Ba—Bi5x70.4133 (6)Bai—Bi5—Oxxvi56.44 (17)
Bi3viii—Ba—Bi5xi179.8718 (7)Bai—Bi5—Oxxvii117.58 (8)
Bi3viii—Ba—Bi5xii70.4133 (6)Baii—Bi5—Baiii109.52 (17)
Bi3viii—Ba—Oxiii35.81 (16)Baii—Bi5—Bavii70.48 (17)
Bi3viii—Ba—Oxiv145.4 (3)Baii—Bi5—Baviii179.9802
Bi3viii—Ba—Oxvii88.71 (15)Baii—Bi5—Baix70.48 (17)
Bi3viii—Ba—Oii85.51 (18)Baii—Bi5—Oii62.42 (8)
Bi3viii—Ba—Oxviii94.5 (2)Baii—Bi5—Oxviii47.13 (12)
Bi3viii—Ba—Oxix36.10 (14)Baii—Bi5—Oxix123.56 (17)
Bi3ix—Ba—Bi570.71 (17)Baii—Bi5—Oviii117.58 (8)
Bi3ix—Ba—Bi5x179.8733 (7)Baii—Bi5—Oxxvi132.87 (12)
Bi3ix—Ba—Bi5xi70.4133 (6)Baii—Bi5—Oxxvii56.44 (17)
Bi3ix—Ba—Bi5xii70.4133 (6)Baiii—Bi5—Bavii179.9802
Bi3ix—Ba—Oxiii145.4 (3)Baiii—Bi5—Baviii70.48 (17)
Bi3ix—Ba—Oxiv88.71 (15)Baiii—Bi5—Baix70.48 (17)
Bi3ix—Ba—Oxvii35.81 (16)Baiii—Bi5—Oii123.56 (17)
Bi3ix—Ba—Oii94.5 (2)Baiii—Bi5—Oxviii62.42 (8)
Bi3ix—Ba—Oxviii36.10 (14)Baiii—Bi5—Oxix47.13 (12)
Bi3ix—Ba—Oxix85.51 (18)Baiii—Bi5—Oviii56.44 (17)
Bi5—Ba—Bi5x109.42 (17)Baiii—Bi5—Oxxvi117.58 (8)
Bi5—Ba—Bi5xi109.42 (17)Baiii—Bi5—Oxxvii132.87 (12)
Bi5—Ba—Bi5xii109.42 (17)Bavii—Bi5—Baviii109.52 (17)
Bi5—Ba—Oxiii89.4 (3)Bavii—Bi5—Baix109.52 (17)
Bi5—Ba—Oxiv89.4 (3)Bavii—Bi5—Oii56.44 (17)
Bi5—Ba—Oxvii89.4 (3)Bavii—Bi5—Oxviii117.58 (8)
Bi5—Ba—Oii35.34 (14)Bavii—Bi5—Oxix132.87 (12)
Bi5—Ba—Oxviii35.34 (14)Bavii—Bi5—Oviii123.56 (17)
Bi5—Ba—Oxix35.34 (14)Bavii—Bi5—Oxxvi62.42 (8)
Bi5x—Ba—Bi5xi109.52 (17)Bavii—Bi5—Oxxvii47.13 (12)
Bi5x—Ba—Bi5xii109.52 (17)Baviii—Bi5—Baix109.52 (17)
Bi5x—Ba—Oxiii34.64 (16)Baviii—Bi5—Oii117.58 (8)
Bi5x—Ba—Oxiv91.29 (15)Baviii—Bi5—Oxviii132.87 (12)
Bi5x—Ba—Oxvii144.1 (3)Baviii—Bi5—Oxix56.44 (17)
Bi5x—Ba—Oii85.65 (10)Baviii—Bi5—Oviii62.42 (8)
Bi5x—Ba—Oxviii144.0 (3)Baviii—Bi5—Oxxvi47.13 (12)
Bi5x—Ba—Oxix94.60 (13)Baviii—Bi5—Oxxvii123.56 (17)
Bi5xi—Ba—Bi5xii109.52 (17)Baix—Bi5—Oii132.87 (12)
Bi5xi—Ba—Oxiii144.1 (3)Baix—Bi5—Oxviii56.44 (17)
Bi5xi—Ba—Oxiv34.64 (16)Baix—Bi5—Oxix117.58 (8)
Bi5xi—Ba—Oxvii91.29 (15)Baix—Bi5—Oviii47.13 (12)
Bi5xi—Ba—Oii94.60 (13)Baix—Bi5—Oxxvi123.56 (17)
Bi5xi—Ba—Oxviii85.65 (10)Baix—Bi5—Oxxvii62.42 (8)
Bi5xi—Ba—Oxix144.0 (3)Oii—Bi5—Oxviii88.5 (2)
Bi5xii—Ba—Oxiii91.29 (15)Oii—Bi5—Oxix88.5 (2)
Bi5xii—Ba—Oxiv144.1 (3)Oii—Bi5—Oviii180.0
Bi5xii—Ba—Oxvii34.64 (16)Oii—Bi5—Oxxvi91.5 (2)
Bi5xii—Ba—Oii144.0 (3)Oii—Bi5—Oxxvii91.5 (2)
Bi5xii—Ba—Oxviii94.60 (13)Oxviii—Bi5—Oxix88.5 (2)
Bi5xii—Ba—Oxix85.65 (10)Oxviii—Bi5—Oviii91.5 (2)
Oxiii—Ba—Oxiv119.990 (11)Oxviii—Bi5—Oxxvi179.972
Oxiii—Ba—Oxvii119.990 (11)Oxviii—Bi5—Oxxvii91.5 (2)
Oxiii—Ba—Oii83.4 (2)Oxix—Bi5—Oviii91.5 (2)
Oxiii—Ba—Oxviii122.5 (4)Oxix—Bi5—Oxxvi91.5 (2)
Oxiii—Ba—Oxix63.5 (3)Oxix—Bi5—Oxxvii180.0
Oxiv—Ba—Oxvii119.990 (11)Oviii—Bi5—Oxxvi88.5 (2)
Oxiv—Ba—Oii63.5 (3)Oviii—Bi5—Oxxvii88.5 (2)
Oxiv—Ba—Oxviii83.4 (2)Oxxvi—Bi5—Oxxvii88.5 (2)
Oxiv—Ba—Oxix122.5 (4)Baxxviii—O—Baii96.6 (2)
Oxvii—Ba—Oii122.5 (4)Baxxviii—O—Bi3ix96.8 (2)
Oxvii—Ba—Oxviii63.5 (3)Baxxviii—O—Bi5xi98.2 (3)
Oxvii—Ba—Oxix83.4 (2)Baii—O—Bi3ix90.70 (17)
Oii—Ba—Oxviii60.1 (2)Baii—O—Bi5xi91.0 (2)
Oii—Ba—Oxix60.1 (2)Bi3ix—O—Bi5xi164.58 (7)
Symmetry codes: (i) x4/3, y5/3, z2/3; (ii) x1/3, y5/3, z2/3; (iii) x1/3, y2/3, z2/3; (iv) x5/3, y4/3, z1/3; (v) x5/3, y1/3, z1/3; (vi) x2/3, y1/3, z1/3; (vii) x1/3, y2/3, z+1/3; (viii) x1/3, y+1/3, z+1/3; (ix) x+2/3, y+1/3, z+1/3; (x) x2/3, y1/3, z1/3; (xi) x+1/3, y1/3, z1/3; (xii) x+1/3, y+2/3, z1/3; (xiii) x1, y, z; (xiv) y, xy1, z; (xv) y, xy, z; (xvi) yx, x, z; (xvii) yx+1, x+1, z; (xviii) y1/3, yx2/3, z2/3; (xix) xy4/3, x5/3, z2/3; (xx) y5/3, yx1/3, z1/3; (xxi) xy5/3, x4/3, z1/3; (xxii) x, y, z; (xxiii) y+1/3, xy1/3, z1/3; (xxiv) yx+1/3, x+2/3, z1/3; (xxv) x, y, z+1; (xxvi) y1/3, xy2/3, z+1/3; (xxvii) yx+2/3, x+1/3, z+1/3; (xxviii) x+1, y, z.
(BABIO3_893K_phase_1) top
Crystal data top
BaBiO3Z = 8
Mr = 394.31? radiation, λ = ? Å
Cubic, Fm3mT = 893 K
a = 8.77586 (15) Å?, ? × ? × ? mm
V = 675.88 (4) Å3
Data collection top
Refinement top
Least-squares matrix: full4404 data points
Rp = 0.092Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1642 #2 (bet-0) = 0.028600 #3 (bet-1) = 0.008372 #4 (sig-0) = 0.0 #5 (sig-1) = 433.3 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 5.58 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.10027 parameters
Rexp = 0.1090 restraints
R(F2) = 0.11218(Δ/σ)max = 0.04
χ2 = 1.690Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 0.209015 2: 5.206610E-02 3: 1.194170E-02 4: 2.398430E-04 5: -2.550330E-03 6: 4.714040E-03
Crystal data top
BaBiO3Z = 8
Mr = 394.31? radiation, λ = ? Å
Cubic, Fm3mT = 893 K
a = 8.77586 (15) Å?, ? × ? × ? mm
V = 675.88 (4) Å3
Data collection top
Refinement top
Rp = 0.092χ2 = 1.690
Rwp = 0.1004404 data points
Rexp = 0.10927 parameters
R(F2) = 0.112180 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.250.250.250.0434 (7)*
Bi30.00.00.00.0286 (10)*
Bi50.50.50.50.0235 (10)*
O0.2607 (2)0.00.00.08113
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O0.0351 (11)0.1042 (9)0.1042 (9)0.00.00.0
Geometric parameters (Å, º) top
Ba—Bai4.3879 (1)Bi3—Baxxiii3.8001 (1)
Ba—Baii4.3879 (1)Bi3—Baxxiv3.8001 (1)
Ba—Baiii4.3879 (1)Bi3—Baxxv3.8001 (1)
Ba—Baiv4.3879 (1)Bi3—Baxxvi3.8001 (1)
Ba—Bav4.3879 (1)Bi3—O2.2882 (19)
Ba—Bavi4.3879 (1)Bi3—Oxiii2.2882 (19)
Ba—Bi33.8001 (1)Bi3—Oxiv2.2882 (19)
Ba—Bi3vii3.8001 (1)Bi3—Oxxv2.2882 (19)
Ba—Bi3viii3.8001 (1)Bi3—Oxxvii2.2882 (19)
Ba—Bi3ix3.8001 (1)Bi3—Oxxviii2.2882 (19)
Ba—Bi53.8001 (1)Bi5—Ba3.8001 (1)
Ba—Bi5x3.8001 (1)Bi5—Baii3.8001 (1)
Ba—Bi5xi3.8001 (1)Bi5—Baiv3.8001 (1)
Ba—Bi5xii3.8001 (1)Bi5—Bavi3.8001 (1)
Ba—O3.1042 (1)Bi5—Baxxix3.8001 (1)
Ba—Oxiii3.1042 (1)Bi5—Baxxx3.8001 (1)
Ba—Oxiv3.1042 (1)Bi5—Baxxxi3.8001 (1)
Ba—Ovii3.1042 (1)Bi5—Baxxxii3.8001 (1)
Ba—Oxv3.1042 (1)Bi5—Ovii2.0998 (19)
Ba—Oxvi3.1042 (1)Bi5—Oxxxiii2.0998 (19)
Ba—Oxvii3.1042 (1)Bi5—Oxvii2.0998 (19)
Ba—Oxviii3.1042 (1)Bi5—Oxxxiv2.0998 (19)
Ba—Oxix3.1042 (1)Bi5—Oxx2.0998 (19)
Ba—Oxx3.1042 (1)Bi5—Oxxxv2.0998 (19)
Ba—Oxxi3.1042 (1)O—Ba3.1042 (1)
Ba—Oxxii3.1042 (1)O—Bai3.1042 (1)
Bi3—Ba3.8001 (1)O—Bav3.1042 (1)
Bi3—Bai3.8001 (1)O—Baxxv3.1042 (1)
Bi3—Baiii3.8001 (1)O—Bi32.2882 (19)
Bi3—Bav3.8001 (1)O—Bi5x2.0998 (19)
Bai—Ba—Baii180.0O—Ba—Oxvi119.9695 (15)
Bai—Ba—Baiii90.0O—Ba—Oxvii119.9696 (15)
Bai—Ba—Baiv90.0O—Ba—Oxviii57.15 (6)
Bai—Ba—Bav90.0O—Ba—Oxix90.053 (3)
Bai—Ba—Bavi90.0O—Ba—Oxx119.9696 (13)
Bai—Ba—Bi354.7356 (7)O—Ba—Oxxi90.053 (3)
Bai—Ba—Bi3vii125.2644 (7)Oxiii—Ba—Oxiv62.83 (6)
Bai—Ba—Bi3viii125.2644 (7)Oxiii—Ba—Ovii119.9696 (15)
Bai—Ba—Bi3ix54.7356 (7)Oxiii—Ba—Oxv57.15 (6)
Bai—Ba—Bi5125.2644 (7)Oxiii—Ba—Oxvi90.053 (3)
Bai—Ba—Bi5x54.7356 (7)Oxiii—Ba—Oxvii176.52 (7)
Bai—Ba—Bi5xi54.7356 (7)Oxiii—Ba—Oxviii119.9695 (13)
Bai—Ba—Bi5xii125.2644 (7)Oxiii—Ba—Oxix119.9695 (15)
Bai—Ba—O45.0264 (13)Oxiii—Ba—Oxx119.9696 (13)
Bai—Ba—Oxiii45.0264 (13)Oxiii—Ba—Oxxi57.15 (6)
Bai—Ba—Oxiv91.74 (4)Oxiv—Ba—Ovii119.9696 (13)
Bai—Ba—Ovii134.9736 (13)Oxiv—Ba—Oxv90.053 (2)
Bai—Ba—Oxv88.26 (4)Oxiv—Ba—Oxvi57.15 (6)
Bai—Ba—Oxvi134.9736 (13)Oxiv—Ba—Oxvii119.9696 (13)
Bai—Ba—Oxvii134.9736 (13)Oxiv—Ba—Oxviii90.053 (2)
Bai—Ba—Oxviii88.26 (4)Oxiv—Ba—Oxix57.15 (6)
Bai—Ba—Oxix134.9736 (13)Oxiv—Ba—Oxx176.52 (7)
Bai—Ba—Oxx91.74 (4)Oxiv—Ba—Oxxi119.9695 (13)
Bai—Ba—Oxxi45.0264 (13)Ovii—Ba—Oxv62.83 (6)
Baii—Ba—Baiii90.0Ovii—Ba—Oxvi62.83 (6)
Baii—Ba—Baiv90.0Ovii—Ba—Oxvii57.15 (6)
Baii—Ba—Bav90.0Ovii—Ba—Oxviii119.9695 (13)
Baii—Ba—Bavi90.0Ovii—Ba—Oxix90.053 (3)
Baii—Ba—Bi3125.2644 (7)Ovii—Ba—Oxx57.15 (6)
Baii—Ba—Bi3vii54.7356 (7)Ovii—Ba—Oxxi90.053 (3)
Baii—Ba—Bi3viii54.7356 (7)Oxv—Ba—Oxvi62.83 (6)
Baii—Ba—Bi3ix125.2644 (7)Oxv—Ba—Oxvii119.9695 (13)
Baii—Ba—Bi554.7356 (7)Oxv—Ba—Oxviii176.52 (7)
Baii—Ba—Bi5x125.2644 (7)Oxv—Ba—Oxix119.9695 (13)
Baii—Ba—Bi5xi125.2644 (7)Oxv—Ba—Oxx90.053 (2)
Baii—Ba—Bi5xii54.7356 (7)Oxv—Ba—Oxxi57.15 (6)
Baii—Ba—O134.9736 (13)Oxvi—Ba—Oxvii90.053 (3)
Baii—Ba—Oxiii134.9736 (13)Oxvi—Ba—Oxviii119.9695 (13)
Baii—Ba—Oxiv88.26 (4)Oxvi—Ba—Oxix57.15 (6)
Baii—Ba—Ovii45.0264 (13)Oxvi—Ba—Oxx119.9695 (13)
Baii—Ba—Oxv91.74 (4)Oxvi—Ba—Oxxi119.9695 (15)
Baii—Ba—Oxvi45.0264 (13)Oxvii—Ba—Oxviii62.83 (6)
Baii—Ba—Oxvii45.0264 (13)Oxvii—Ba—Oxix62.83 (6)
Baii—Ba—Oxviii91.74 (4)Oxvii—Ba—Oxx57.15 (6)
Baii—Ba—Oxix45.0264 (13)Oxvii—Ba—Oxxi119.9695 (15)
Baii—Ba—Oxx88.26 (4)Oxviii—Ba—Oxix62.83 (6)
Baii—Ba—Oxxi134.9736 (13)Oxviii—Ba—Oxx90.053 (2)
Baiii—Ba—Baiv180.0Oxviii—Ba—Oxxi119.9695 (13)
Baiii—Ba—Bav90.0Oxix—Ba—Oxx119.9695 (13)
Baiii—Ba—Bavi90.0Oxix—Ba—Oxxi176.52 (7)
Baiii—Ba—Bi354.7356 (3)Oxx—Ba—Oxxi62.83 (6)
Baiii—Ba—Bi3vii54.7356 (3)Ba—Bi3—Bai70.5288 (13)
Baiii—Ba—Bi3viii125.2644 (3)Ba—Bi3—Baiii70.5288 (7)
Baiii—Ba—Bi3ix125.2644 (3)Ba—Bi3—Bav70.5288 (7)
Baiii—Ba—Bi5125.2644 (3)Ba—Bi3—Baxxiii109.4712 (7)
Baiii—Ba—Bi5x125.2644 (3)Ba—Bi3—Baxxiv109.4712 (13)
Baiii—Ba—Bi5xi54.7356 (3)Ba—Bi3—Baxxv109.4712 (7)
Baiii—Ba—Bi5xii54.7356 (3)Ba—Bi3—Baxxvi180.0
Baiii—Ba—O91.74 (4)Ba—Bi3—O54.7356 (3)
Baiii—Ba—Oxiii45.0264 (13)Ba—Bi3—Oxiii54.7356 (3)
Baiii—Ba—Oxiv45.0264 (11)Ba—Bi3—Oxiv54.7356 (7)
Baiii—Ba—Ovii91.74 (4)Ba—Bi3—Oxxv125.2644 (7)
Baiii—Ba—Oxv45.0264 (11)Ba—Bi3—Oxxvii125.2644 (3)
Baiii—Ba—Oxvi45.0264 (13)Ba—Bi3—Oxxviii125.2644 (3)
Baiii—Ba—Oxvii134.9736 (13)Bai—Bi3—Baiii109.4712 (7)
Baiii—Ba—Oxviii134.9736 (11)Bai—Bi3—Bav109.4712 (7)
Baiii—Ba—Oxix88.26 (4)Bai—Bi3—Baxxiii70.5288 (7)
Baiii—Ba—Oxx134.9736 (11)Bai—Bi3—Baxxiv180.0
Baiii—Ba—Oxxi88.26 (4)Bai—Bi3—Baxxv70.5288 (7)
Baiv—Ba—Bav90.0Bai—Bi3—Baxxvi109.4712 (13)
Baiv—Ba—Bavi90.0Bai—Bi3—O54.7356 (3)
Baiv—Ba—Bi3125.2644 (3)Bai—Bi3—Oxiii54.7356 (3)
Baiv—Ba—Bi3vii125.2644 (3)Bai—Bi3—Oxiv125.2644 (7)
Baiv—Ba—Bi3viii54.7356 (3)Bai—Bi3—Oxxv54.7356 (7)
Baiv—Ba—Bi3ix54.7356 (3)Bai—Bi3—Oxxvii125.2644 (3)
Baiv—Ba—Bi554.7356 (3)Bai—Bi3—Oxxviii125.2644 (3)
Baiv—Ba—Bi5x54.7356 (3)Baiii—Bi3—Bav109.4712 (13)
Baiv—Ba—Bi5xi125.2644 (3)Baiii—Bi3—Baxxiii70.5288 (13)
Baiv—Ba—Bi5xii125.2644 (3)Baiii—Bi3—Baxxiv70.5288 (7)
Baiv—Ba—O88.26 (4)Baiii—Bi3—Baxxv180.0
Baiv—Ba—Oxiii134.9736 (13)Baiii—Bi3—Baxxvi109.4712 (7)
Baiv—Ba—Oxiv134.9736 (11)Baiii—Bi3—O125.2644 (3)
Baiv—Ba—Ovii88.26 (4)Baiii—Bi3—Oxiii54.7356 (3)
Baiv—Ba—Oxv134.9736 (11)Baiii—Bi3—Oxiv54.7356 (7)
Baiv—Ba—Oxvi134.9736 (13)Baiii—Bi3—Oxxv125.2644 (7)
Baiv—Ba—Oxvii45.0264 (13)Baiii—Bi3—Oxxvii54.7356 (3)
Baiv—Ba—Oxviii45.0264 (11)Baiii—Bi3—Oxxviii125.2644 (3)
Baiv—Ba—Oxix91.74 (4)Bav—Bi3—Baxxiii180.0
Baiv—Ba—Oxx45.0264 (11)Bav—Bi3—Baxxiv70.5288 (7)
Baiv—Ba—Oxxi91.74 (4)Bav—Bi3—Baxxv70.5288 (13)
Bav—Ba—Bavi180.0Bav—Bi3—Baxxvi109.4712 (7)
Bav—Ba—Bi354.7356 (3)Bav—Bi3—O54.7356 (3)
Bav—Ba—Bi3vii125.2644 (3)Bav—Bi3—Oxiii125.2644 (3)
Bav—Ba—Bi3viii54.7356 (3)Bav—Bi3—Oxiv54.7356 (7)
Bav—Ba—Bi3ix125.2644 (3)Bav—Bi3—Oxxv125.2644 (7)
Bav—Ba—Bi5125.2644 (3)Bav—Bi3—Oxxvii125.2644 (3)
Bav—Ba—Bi5x54.7356 (3)Bav—Bi3—Oxxviii54.7356 (3)
Bav—Ba—Bi5xi125.2644 (3)Baxxiii—Bi3—Baxxiv109.4712 (7)
Bav—Ba—Bi5xii54.7356 (3)Baxxiii—Bi3—Baxxv109.4712 (13)
Bav—Ba—O45.0264 (13)Baxxiii—Bi3—Baxxvi70.5288 (7)
Bav—Ba—Oxiii91.74 (4)Baxxiii—Bi3—O125.2644 (3)
Bav—Ba—Oxiv45.0264 (11)Baxxiii—Bi3—Oxiii54.7356 (3)
Bav—Ba—Ovii134.9736 (13)Baxxiii—Bi3—Oxiv125.2644 (7)
Bav—Ba—Oxv134.9736 (11)Baxxiii—Bi3—Oxxv54.7356 (7)
Bav—Ba—Oxvi88.26 (4)Baxxiii—Bi3—Oxxvii54.7356 (3)
Bav—Ba—Oxvii91.74 (4)Baxxiii—Bi3—Oxxviii125.2644 (3)
Bav—Ba—Oxviii45.0264 (11)Baxxiv—Bi3—Baxxv109.4712 (7)
Bav—Ba—Oxix45.0264 (13)Baxxiv—Bi3—Baxxvi70.5288 (13)
Bav—Ba—Oxx134.9736 (11)Baxxiv—Bi3—O125.2644 (3)
Bav—Ba—Oxxi134.9736 (13)Baxxiv—Bi3—Oxiii125.2644 (3)
Bavi—Ba—Bi3125.2644 (3)Baxxiv—Bi3—Oxiv54.7356 (7)
Bavi—Ba—Bi3vii54.7356 (3)Baxxiv—Bi3—Oxxv125.2644 (7)
Bavi—Ba—Bi3viii125.2644 (3)Baxxiv—Bi3—Oxxvii54.7356 (3)
Bavi—Ba—Bi3ix54.7356 (3)Baxxiv—Bi3—Oxxviii54.7356 (3)
Bavi—Ba—Bi554.7356 (3)Baxxv—Bi3—Baxxvi70.5288 (7)
Bavi—Ba—Bi5x125.2644 (3)Baxxv—Bi3—O54.7356 (3)
Bavi—Ba—Bi5xi54.7356 (3)Baxxv—Bi3—Oxiii125.2644 (3)
Bavi—Ba—Bi5xii125.2644 (3)Baxxv—Bi3—Oxiv125.2644 (7)
Bavi—Ba—O134.9736 (13)Baxxv—Bi3—Oxxv54.7356 (7)
Bavi—Ba—Oxiii88.26 (4)Baxxv—Bi3—Oxxvii125.2644 (3)
Bavi—Ba—Oxiv134.9736 (11)Baxxv—Bi3—Oxxviii54.7356 (3)
Bavi—Ba—Ovii45.0264 (13)Baxxvi—Bi3—O125.2644 (3)
Bavi—Ba—Oxv45.0264 (11)Baxxvi—Bi3—Oxiii125.2644 (3)
Bavi—Ba—Oxvi91.74 (4)Baxxvi—Bi3—Oxiv125.2644 (7)
Bavi—Ba—Oxvii88.26 (4)Baxxvi—Bi3—Oxxv54.7356 (7)
Bavi—Ba—Oxviii134.9736 (11)Baxxvi—Bi3—Oxxvii54.7356 (3)
Bavi—Ba—Oxix134.9736 (13)Baxxvi—Bi3—Oxxviii54.7356 (3)
Bavi—Ba—Oxx45.0264 (11)O—Bi3—Oxiii90.0
Bavi—Ba—Oxxi45.0264 (13)O—Bi3—Oxiv90.0
Bi3—Ba—Bi3vii109.4712 (7)O—Bi3—Oxxv90.0
Bi3—Ba—Bi3viii109.4712 (7)O—Bi3—Oxxvii180.0
Bi3—Ba—Bi3ix109.4712 (13)O—Bi3—Oxxviii90.0
Bi3—Ba—Bi5180.0Oxiii—Bi3—Oxiv90.0
Bi3—Ba—Bi5x70.5288 (7)Oxiii—Bi3—Oxxv90.0
Bi3—Ba—Bi5xi70.5288 (7)Oxiii—Bi3—Oxxvii90.0
Bi3—Ba—Bi5xii70.5288 (13)Oxiii—Bi3—Oxxviii180.0
Bi3—Ba—O37.00 (4)Oxiv—Bi3—Oxxv180.0
Bi3—Ba—Oxiii37.00 (4)Oxiv—Bi3—Oxxvii90.0
Bi3—Ba—Oxiv37.00 (4)Oxiv—Bi3—Oxxviii90.0
Bi3—Ba—Ovii146.47 (4)Oxxv—Bi3—Oxxvii90.0
Bi3—Ba—Oxv89.00 (2)Oxxv—Bi3—Oxxviii90.0
Bi3—Ba—Oxvi89.00 (2)Oxxvii—Bi3—Oxxviii90.0
Bi3—Ba—Oxvii146.47 (4)Ba—Bi5—Baii70.5288 (13)
Bi3—Ba—Oxviii89.00 (2)Ba—Bi5—Baiv70.5288 (7)
Bi3—Ba—Oxix89.00 (2)Ba—Bi5—Bavi70.5288 (7)
Bi3—Ba—Oxx146.47 (4)Ba—Bi5—Baxxix109.4712 (7)
Bi3—Ba—Oxxi89.00 (2)Ba—Bi5—Baxxx109.4712 (13)
Bi3vii—Ba—Bi3viii109.4712 (13)Ba—Bi5—Baxxxi109.4712 (7)
Bi3vii—Ba—Bi3ix109.4712 (7)Ba—Bi5—Baxxxii180.0
Bi3vii—Ba—Bi570.5288 (7)Ba—Bi5—Ovii54.7356 (3)
Bi3vii—Ba—Bi5x180.0Ba—Bi5—Oxxxiii125.2644 (3)
Bi3vii—Ba—Bi5xi70.5288 (13)Ba—Bi5—Oxvii54.7356 (3)
Bi3vii—Ba—Bi5xii70.5288 (7)Ba—Bi5—Oxxxiv125.2644 (3)
Bi3vii—Ba—O146.47 (4)Ba—Bi5—Oxx54.7356 (7)
Bi3vii—Ba—Oxiii89.00 (2)Ba—Bi5—Oxxxv125.2644 (7)
Bi3vii—Ba—Oxiv89.00 (2)Baii—Bi5—Baiv109.4712 (7)
Bi3vii—Ba—Ovii37.00 (4)Baii—Bi5—Bavi109.4712 (7)
Bi3vii—Ba—Oxv37.00 (4)Baii—Bi5—Baxxix70.5288 (7)
Bi3vii—Ba—Oxvi37.00 (4)Baii—Bi5—Baxxx180.0
Bi3vii—Ba—Oxvii89.00 (2)Baii—Bi5—Baxxxi70.5288 (7)
Bi3vii—Ba—Oxviii146.47 (4)Baii—Bi5—Baxxxii109.4712 (13)
Bi3vii—Ba—Oxix89.00 (2)Baii—Bi5—Ovii54.7356 (3)
Bi3vii—Ba—Oxx89.00 (2)Baii—Bi5—Oxxxiii125.2644 (3)
Bi3vii—Ba—Oxxi89.00 (2)Baii—Bi5—Oxvii54.7356 (3)
Bi3viii—Ba—Bi3ix109.4712 (7)Baii—Bi5—Oxxxiv125.2644 (3)
Bi3viii—Ba—Bi570.5288 (7)Baii—Bi5—Oxx125.2644 (7)
Bi3viii—Ba—Bi5x70.5288 (13)Baii—Bi5—Oxxxv54.7356 (7)
Bi3viii—Ba—Bi5xi180.0Baiv—Bi5—Bavi109.4712 (13)
Bi3viii—Ba—Bi5xii70.5288 (7)Baiv—Bi5—Baxxix70.5288 (13)
Bi3viii—Ba—O89.00 (2)Baiv—Bi5—Baxxx70.5288 (7)
Bi3viii—Ba—Oxiii146.47 (4)Baiv—Bi5—Baxxxi180.0
Bi3viii—Ba—Oxiv89.00 (2)Baiv—Bi5—Baxxxii109.4712 (7)
Bi3viii—Ba—Ovii89.00 (2)Baiv—Bi5—Ovii125.2644 (3)
Bi3viii—Ba—Oxv146.47 (4)Baiv—Bi5—Oxxxiii54.7356 (3)
Bi3viii—Ba—Oxvi89.00 (2)Baiv—Bi5—Oxvii54.7356 (3)
Bi3viii—Ba—Oxvii37.00 (4)Baiv—Bi5—Oxxxiv125.2644 (3)
Bi3viii—Ba—Oxviii37.00 (4)Baiv—Bi5—Oxx54.7356 (7)
Bi3viii—Ba—Oxix37.00 (4)Baiv—Bi5—Oxxxv125.2644 (7)
Bi3viii—Ba—Oxx89.00 (2)Bavi—Bi5—Baxxix180.0
Bi3viii—Ba—Oxxi146.47 (4)Bavi—Bi5—Baxxx70.5288 (7)
Bi3ix—Ba—Bi570.5288 (13)Bavi—Bi5—Baxxxi70.5288 (13)
Bi3ix—Ba—Bi5x70.5288 (7)Bavi—Bi5—Baxxxii109.4712 (7)
Bi3ix—Ba—Bi5xi70.5288 (7)Bavi—Bi5—Ovii54.7356 (3)
Bi3ix—Ba—Bi5xii180.0Bavi—Bi5—Oxxxiii125.2644 (3)
Bi3ix—Ba—O89.00 (2)Bavi—Bi5—Oxvii125.2644 (3)
Bi3ix—Ba—Oxiii89.00 (2)Bavi—Bi5—Oxxxiv54.7356 (3)
Bi3ix—Ba—Oxiv146.47 (4)Bavi—Bi5—Oxx54.7356 (7)
Bi3ix—Ba—Ovii89.00 (2)Bavi—Bi5—Oxxxv125.2644 (7)
Bi3ix—Ba—Oxv89.00 (2)Baxxix—Bi5—Baxxx109.4712 (7)
Bi3ix—Ba—Oxvi146.47 (4)Baxxix—Bi5—Baxxxi109.4712 (13)
Bi3ix—Ba—Oxvii89.00 (2)Baxxix—Bi5—Baxxxii70.5288 (7)
Bi3ix—Ba—Oxviii89.00 (2)Baxxix—Bi5—Ovii125.2644 (3)
Bi3ix—Ba—Oxix146.47 (4)Baxxix—Bi5—Oxxxiii54.7356 (3)
Bi3ix—Ba—Oxx37.00 (4)Baxxix—Bi5—Oxvii54.7356 (3)
Bi3ix—Ba—Oxxi37.00 (4)Baxxix—Bi5—Oxxxiv125.2644 (3)
Bi5—Ba—Bi5x109.4712 (7)Baxxix—Bi5—Oxx125.2644 (7)
Bi5—Ba—Bi5xi109.4712 (7)Baxxix—Bi5—Oxxxv54.7356 (7)
Bi5—Ba—Bi5xii109.4712 (13)Baxxx—Bi5—Baxxxi109.4712 (7)
Bi5—Ba—O143.00 (4)Baxxx—Bi5—Baxxxii70.5288 (13)
Bi5—Ba—Oxiii143.00 (4)Baxxx—Bi5—Ovii125.2644 (3)
Bi5—Ba—Oxiv143.00 (4)Baxxx—Bi5—Oxxxiii54.7356 (3)
Bi5—Ba—Ovii33.53 (4)Baxxx—Bi5—Oxvii125.2644 (3)
Bi5—Ba—Oxv91.00 (2)Baxxx—Bi5—Oxxxiv54.7356 (3)
Bi5—Ba—Oxvi91.00 (2)Baxxx—Bi5—Oxx54.7356 (7)
Bi5—Ba—Oxvii33.53 (4)Baxxx—Bi5—Oxxxv125.2644 (7)
Bi5—Ba—Oxviii91.00 (2)Baxxxi—Bi5—Baxxxii70.5288 (7)
Bi5—Ba—Oxix91.00 (2)Baxxxi—Bi5—Ovii54.7356 (3)
Bi5—Ba—Oxx33.53 (4)Baxxxi—Bi5—Oxxxiii125.2644 (3)
Bi5—Ba—Oxxi91.00 (2)Baxxxi—Bi5—Oxvii125.2644 (3)
Bi5x—Ba—Bi5xi109.4712 (13)Baxxxi—Bi5—Oxxxiv54.7356 (3)
Bi5x—Ba—Bi5xii109.4712 (7)Baxxxi—Bi5—Oxx125.2644 (7)
Bi5x—Ba—O33.53 (4)Baxxxi—Bi5—Oxxxv54.7356 (7)
Bi5x—Ba—Oxiii91.00 (2)Baxxxii—Bi5—Ovii125.2644 (3)
Bi5x—Ba—Oxiv91.00 (2)Baxxxii—Bi5—Oxxxiii54.7356 (3)
Bi5x—Ba—Ovii143.00 (4)Baxxxii—Bi5—Oxvii125.2644 (3)
Bi5x—Ba—Oxv143.00 (4)Baxxxii—Bi5—Oxxxiv54.7356 (3)
Bi5x—Ba—Oxvi143.00 (4)Baxxxii—Bi5—Oxx125.2644 (7)
Bi5x—Ba—Oxvii91.00 (2)Baxxxii—Bi5—Oxxxv54.7356 (7)
Bi5x—Ba—Oxviii33.53 (4)Ovii—Bi5—Oxxxiii180.0
Bi5x—Ba—Oxix91.00 (2)Ovii—Bi5—Oxvii90.0
Bi5x—Ba—Oxx91.00 (2)Ovii—Bi5—Oxxxiv90.0
Bi5x—Ba—Oxxi91.00 (2)Ovii—Bi5—Oxx90.0
Bi5xi—Ba—Bi5xii109.4712 (7)Ovii—Bi5—Oxxxv90.0
Bi5xi—Ba—O91.00 (2)Oxxxiii—Bi5—Oxvii90.0
Bi5xi—Ba—Oxiii33.53 (4)Oxxxiii—Bi5—Oxxxiv90.0
Bi5xi—Ba—Oxiv91.00 (2)Oxxxiii—Bi5—Oxx90.0
Bi5xi—Ba—Ovii91.00 (2)Oxxxiii—Bi5—Oxxxv90.0
Bi5xi—Ba—Oxv33.53 (4)Oxvii—Bi5—Oxxxiv180.0
Bi5xi—Ba—Oxvi91.00 (2)Oxvii—Bi5—Oxx90.0
Bi5xi—Ba—Oxvii143.00 (4)Oxvii—Bi5—Oxxxv90.0
Bi5xi—Ba—Oxviii143.00 (4)Oxxxiv—Bi5—Oxx90.0
Bi5xi—Ba—Oxix143.00 (4)Oxxxiv—Bi5—Oxxxv90.0
Bi5xi—Ba—Oxx91.00 (2)Oxx—Bi5—Oxxxv180.0
Bi5xi—Ba—Oxxi33.53 (4)Ba—O—Bai89.947 (3)
Bi5xii—Ba—O91.00 (2)Ba—O—Bav89.947 (3)
Bi5xii—Ba—Oxiii91.00 (2)Ba—O—Baxxv176.52 (7)
Bi5xii—Ba—Oxiv33.53 (4)Ba—O—Bi388.26 (4)
Bi5xii—Ba—Ovii91.00 (2)Ba—O—Bi5x91.74 (4)
Bi5xii—Ba—Oxv91.00 (2)Bai—O—Bav176.52 (7)
Bi5xii—Ba—Oxvi33.53 (4)Bai—O—Baxxv89.947 (3)
Bi5xii—Ba—Oxvii91.00 (2)Bai—O—Bi388.26 (4)
Bi5xii—Ba—Oxviii91.00 (2)Bai—O—Bi5x91.74 (4)
Bi5xii—Ba—Oxix33.53 (4)Bav—O—Baxxv89.947 (3)
Bi5xii—Ba—Oxx143.00 (4)Bav—O—Bi388.26 (4)
Bi5xii—Ba—Oxxi143.00 (4)Bav—O—Bi5x91.74 (4)
O—Ba—Oxiii62.83 (6)Baxxv—O—Bi388.26 (4)
O—Ba—Oxiv62.83 (6)Baxxv—O—Bi5x91.74 (4)
O—Ba—Ovii176.52 (7)Bi3—O—Bi5x180.0
O—Ba—Oxv119.9695 (13)
Symmetry codes: (i) x, y, z; (ii) x, y, z+1; (iii) z, x, y; (iv) z+1, x, y; (v) y, z, x; (vi) y, z+1, x; (vii) x, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x+1/2, y+1/2, z; (x) x, y1/2, z1/2; (xi) x1/2, y, z1/2; (xii) x1/2, y1/2, z; (xiii) z, x, y; (xiv) y, z, x; (xv) y, z+1/2, x+1/2; (xvi) z, x+1/2, y+1/2; (xvii) z+1/2, x, y+1/2; (xviii) y+1/2, z, x+1/2; (xix) x+1/2, y, z+1/2; (xx) y+1/2, z+1/2, x; (xxi) x+1/2, y+1/2, z; (xxii) z+1/2, x+1/2, y; (xxiii) z, x, y; (xxiv) y, z, x; (xxv) y, z, x; (xxvi) x, y, z; (xxvii) x, y, z; (xxviii) z, x, y; (xxix) z+1, x, y+1; (xxx) y+1, z+1, x; (xxxi) y, z+1, x+1; (xxxii) x+1, y+1, z+1; (xxxiii) x+1, y+1/2, z+1/2; (xxxiv) z+1/2, x+1, y+1/2; (xxxv) y+1/2, z+1/2, x+1.
(BA2BISBO6_4K_phase_1) top
Crystal data top
Ba2BiO6Sbβ = 90.2161 (10)°
Mr = 701.38V = 310.71 (2) Å3
Monoclinic, I2/mZ = 2
a = 6.06777 (12) Å? radiation, λ = ? Å
b = 6.01862 (11) ÅT = 4 K
c = 8.50818 (16) Å?, ? × ? × ? mm
Data collection top
Refinement top
Least-squares matrix: full4404 data points
Rp = 0.048Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1642 #2 (bet-0) = 0.028600 #3 (bet-1) = 0.008372 #4 (sig-0) = 0.0 #5 (sig-1) = 1163.3 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 35.79 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.05644 parameters
Rexp = 0.0340 restraints
R(F2) = 0.09490(Δ/σ)max = 0.02
χ2 = 5.856Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 0.429588 2: 8.575640E-02 3: 7.642910E-03 4: -1.440770E-02 5: -1.117710E-02 6: 7.680380E-03
Crystal data top
Ba2BiO6Sbβ = 90.2161 (10)°
Mr = 701.38V = 310.71 (2) Å3
Monoclinic, I2/mZ = 2
a = 6.06777 (12) Å? radiation, λ = ? Å
b = 6.01862 (11) ÅT = 4 K
c = 8.50818 (16) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = 0.048χ2 = 5.856
Rwp = 0.0564404 data points
Rexp = 0.03444 parameters
R(F2) = 0.094900 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.5025 (4)0.00.2484 (4)0.0047 (3)*
Bi0.00.00.00.0034 (4)*
Sb0.00.00.50.0107 (7)*
O10.0512 (3)0.00.2685 (3)0.01131
O20.2697 (2)0.2660 (3)0.02718 (15)0.01184
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0062 (10)0.0154 (15)0.0123 (14)0.00.0002 (11)0.0
O20.0109 (7)0.0177 (10)0.0069 (8)0.0004 (6)0.0072 (6)0.0004 (10)
Geometric parameters (Å, º) top
Ba—Bai4.227 (6)Bi—Baiv3.6930 (19)
Ba—Baii4.281 (6)Bi—O12.304 (2)
Ba—Baiii4.295 (3)Bi—O1xvii2.304 (2)
Ba—Baiv4.295 (3)Bi—O22.3015 (14)
Ba—Bav4.252 (3)Bi—O2xvii2.3015 (14)
Ba—Bavi4.252 (3)Bi—O2xx2.3015 (14)
Ba—Bi3.703 (3)Bi—O2xiii2.3015 (14)
Ba—Bivii3.692 (3)Sb—Baxvi3.694 (3)
Ba—Biviii3.6930 (19)Sb—Ba3.732 (3)
Ba—Biix3.6930 (19)Sb—Baxxi3.732 (3)
Ba—Sb3.732 (3)Sb—Baii3.694 (3)
Ba—Sbvii3.694 (3)Sb—Baxxii3.6774 (18)
Ba—Sbx3.6774 (18)Sb—Baxxiii3.6774 (18)
Ba—Sbxi3.6774 (18)Sb—Baiii3.6774 (18)
Ba—O12.744 (3)Sb—Baiv3.6774 (18)
Ba—O1vii3.333 (3)Sb—O11.995 (2)
Ba—O1iii3.0302 (4)Sb—O1xxi1.995 (2)
Ba—O1iv3.0302 (4)Sb—O2xxii1.9969 (14)
Ba—O23.167 (3)Sb—O2iii1.9969 (14)
Ba—O2i2.835 (3)Sb—O2xiv1.9969 (14)
Ba—O2xii2.835 (3)Sb—O2xxiv1.9969 (14)
Ba—O2xiii3.167 (3)O1—Baxvi3.333 (3)
Ba—O2viii2.870 (3)O1—Ba2.744 (3)
Ba—O2iii3.220 (3)O1—Baiii3.0302 (4)
Ba—O2xiv3.220 (3)O1—Baiv3.0302 (4)
Ba—O2xv2.870 (3)O1—Bi2.304 (2)
Bi—Baxvi3.692 (3)O1—Sb1.995 (2)
Bi—Ba3.703 (3)O2—Ba3.167 (3)
Bi—Baxvii3.703 (3)O2—Bai2.835 (3)
Bi—Bai3.692 (3)O2—Baxix2.870 (3)
Bi—Baxviii3.6930 (19)O2—Baiv3.220 (3)
Bi—Baxix3.6930 (19)O2—Bi2.3015 (14)
Bi—Baiii3.6930 (19)O2—Sbxi1.9969 (14)
Bai—Ba—Baii179.1971 (18)O2i—Ba—O2xii68.76 (10)
Bai—Ba—Baiii90.22 (10)O2i—Ba—O2viii116.31 (8)
Bai—Ba—Baiv90.22 (10)O2i—Ba—O2xxv83.62 (5)
Bai—Ba—Bav90.49 (9)O2xii—Ba—O2viii83.62 (5)
Bai—Ba—Bavi90.49 (9)O2xii—Ba—O2xxv116.31 (8)
Bai—Ba—Bi55.01 (6)O2viii—Ba—O2xxv58.79 (10)
Bai—Ba—Bivii55.26 (6)Baxvi—Bi—Ba110.27 (8)
Bai—Ba—Biviii125.42 (4)Baxvi—Bi—Baxvii69.73 (8)
Bai—Ba—Biix125.42 (4)Baxvi—Bi—Bai180.0
Bai—Ba—Sb124.81 (10)Baxvi—Bi—Baxviii109.69 (4)
Bai—Ba—Sbvii125.60 (9)Baxvi—Bi—Baxix109.69 (4)
Bai—Ba—Sbx54.92 (4)Baxvi—Bi—Baiii70.31 (4)
Bai—Ba—Sbxi54.92 (4)Baxvi—Bi—Baiv70.31 (4)
Bai—Ba—O193.38 (10)Baxvi—Bi—O162.60 (6)
Bai—Ba—O1iii87.26 (8)Baxvi—Bi—O1xvii117.40 (6)
Bai—Ba—O1iv87.26 (8)Baxvi—Bi—O2129.86 (4)
Bai—Ba—O2i48.52 (6)Baxvi—Bi—O2xvii50.14 (4)
Bai—Ba—O2xii48.52 (6)Baxvi—Bi—O2xx50.14 (4)
Bai—Ba—O2viii131.84 (8)Baxvi—Bi—O2xiii129.86 (4)
Bai—Ba—O2xxv131.84 (8)Ba—Bi—Baxvii179.9802
Baii—Ba—Baiii89.20 (9)Ba—Bi—Bai69.73 (8)
Baii—Ba—Baiv89.20 (9)Ba—Bi—Baxviii109.01 (4)
Baii—Ba—Bav90.07 (10)Ba—Bi—Baxix109.01 (4)
Baii—Ba—Bavi90.07 (10)Ba—Bi—Baiii70.99 (4)
Baii—Ba—Bi124.19 (9)Ba—Bi—Baiv70.99 (4)
Baii—Ba—Bivii125.54 (10)Ba—Bi—O147.67 (6)
Baii—Ba—Biviii54.58 (4)Ba—Bi—O1xvii132.33 (6)
Baii—Ba—Biix54.58 (4)Ba—Bi—O258.21 (4)
Baii—Ba—Sb54.38 (6)Ba—Bi—O2xvii121.79 (4)
Baii—Ba—Sbvii55.21 (6)Ba—Bi—O2xx121.79 (4)
Baii—Ba—Sbx125.08 (4)Ba—Bi—O2xiii58.21 (4)
Baii—Ba—Sbxi125.08 (4)Baxvii—Bi—Bai110.27 (8)
Baii—Ba—O185.82 (9)Baxvii—Bi—Baxviii70.99 (4)
Baii—Ba—O1iii92.66 (8)Baxvii—Bi—Baxix70.99 (4)
Baii—Ba—O1iv92.66 (8)Baxvii—Bi—Baiii109.01 (4)
Baii—Ba—O2i132.01 (9)Baxvii—Bi—Baiv109.01 (4)
Baii—Ba—O2xii132.01 (9)Baxvii—Bi—O1132.33 (6)
Baii—Ba—O2viii48.76 (7)Baxvii—Bi—O1xvii47.67 (6)
Baii—Ba—O2xxv48.76 (7)Baxvii—Bi—O2121.79 (4)
Baiii—Ba—Baiv88.97 (9)Baxvii—Bi—O2xvii58.21 (4)
Baiii—Ba—Bav90.461 (2)Baxvii—Bi—O2xx58.21 (4)
Baiii—Ba—Bavi179.09 (14)Baxvii—Bi—O2xiii121.79 (4)
Baiii—Ba—Bi54.39 (6)Bai—Bi—Baxviii70.31 (4)
Baiii—Ba—Bivii126.05 (8)Bai—Bi—Baxix70.31 (4)
Baiii—Ba—Biviii54.62 (4)Bai—Bi—Baiii109.69 (4)
Baiii—Ba—Biix124.26 (10)Bai—Bi—Baiv109.69 (4)
Baiii—Ba—Sb53.99 (5)Bai—Bi—O1117.40 (6)
Baiii—Ba—Sbvii125.30 (9)Bai—Bi—O1xvii62.60 (6)
Baiii—Ba—Sbx55.17 (4)Bai—Bi—O250.14 (4)
Baiii—Ba—Sbxi125.15 (11)Bai—Bi—O2xvii129.86 (4)
Baiii—Ba—O144.57 (4)Bai—Bi—O2xx129.86 (4)
Baiii—Ba—O1iii39.46 (3)Bai—Bi—O2xiii50.14 (4)
Baiii—Ba—O1iv128.29 (9)Baxviii—Bi—Baxix109.15 (8)
Baiii—Ba—O2i138.55 (15)Baxviii—Bi—Baiii70.85 (8)
Baiii—Ba—O2xii87.60 (6)Baxviii—Bi—Baiv180.0
Baiii—Ba—O2viii93.05 (6)Baxviii—Bi—O1125.01 (4)
Baiii—Ba—O2xxv137.83 (14)Baxviii—Bi—O1xvii54.99 (4)
Baiv—Ba—Bav179.09 (14)Baxviii—Bi—O2120.27 (7)
Baiv—Ba—Bavi90.461 (2)Baxviii—Bi—O2xvii129.01 (4)
Baiv—Ba—Bi54.39 (6)Baxviii—Bi—O2xx59.73 (7)
Baiv—Ba—Bivii126.05 (8)Baxviii—Bi—O2xiii50.99 (4)
Baiv—Ba—Biviii124.26 (10)Baxix—Bi—Baiii180.0
Baiv—Ba—Biix54.62 (4)Baxix—Bi—Baiv70.85 (8)
Baiv—Ba—Sb53.99 (5)Baxix—Bi—O1125.01 (4)
Baiv—Ba—Sbvii125.30 (9)Baxix—Bi—O1xvii54.99 (4)
Baiv—Ba—Sbx125.15 (11)Baxix—Bi—O250.99 (4)
Baiv—Ba—Sbxi55.17 (4)Baxix—Bi—O2xvii59.73 (7)
Baiv—Ba—O144.57 (4)Baxix—Bi—O2xx129.01 (4)
Baiv—Ba—O1iii128.29 (9)Baxix—Bi—O2xiii120.27 (7)
Baiv—Ba—O1iv39.46 (3)Baiii—Bi—Baiv109.15 (8)
Baiv—Ba—O2i87.60 (6)Baiii—Bi—O154.99 (4)
Baiv—Ba—O2xii138.55 (15)Baiii—Bi—O1xvii125.01 (4)
Baiv—Ba—O2viii137.83 (14)Baiii—Bi—O2129.01 (4)
Baiv—Ba—O2xxv93.05 (6)Baiii—Bi—O2xvii120.27 (7)
Bav—Ba—Bavi90.10 (9)Baiii—Bi—O2xx50.99 (4)
Bav—Ba—Bi125.71 (8)Baiii—Bi—O2xiii59.73 (7)
Bav—Ba—Bivii54.86 (6)Baiv—Bi—O154.99 (4)
Bav—Ba—Biviii54.83 (4)Baiv—Bi—O1xvii125.01 (4)
Bav—Ba—Biix125.27 (11)Baiv—Bi—O259.73 (7)
Bav—Ba—Sb125.11 (8)Baiv—Bi—O2xvii50.99 (4)
Bav—Ba—Sbvii54.59 (6)Baiv—Bi—O2xx120.27 (7)
Bav—Ba—Sbx54.96 (4)Baiv—Bi—O2xiii129.01 (4)
Bav—Ba—Sbxi125.74 (10)O1—Bi—O1xvii180.0
Bav—Ba—O1134.81 (5)O1—Bi—O290.37 (5)
Bav—Ba—O1iii51.19 (3)O1—Bi—O2xvii89.63 (5)
Bav—Ba—O1iv141.16 (9)O1—Bi—O2xx89.63 (5)
Bav—Ba—O2i93.30 (9)O1—Bi—O2xiii90.37 (5)
Bav—Ba—O2xii42.12 (5)O1xvii—Bi—O289.63 (5)
Bav—Ba—O2viii41.49 (5)O1xvii—Bi—O2xvii90.37 (5)
Bav—Ba—O2xxv86.89 (10)O1xvii—Bi—O2xx90.37 (5)
Bavi—Ba—Bi125.71 (8)O1xvii—Bi—O2xiii89.63 (5)
Bavi—Ba—Bivii54.86 (6)O2—Bi—O2xvii91.87 (10)
Bavi—Ba—Biviii125.27 (11)O2—Bi—O2xx179.9604
Bavi—Ba—Biix54.83 (4)O2—Bi—O2xiii88.13 (10)
Bavi—Ba—Sb125.11 (8)O2xvii—Bi—O2xx88.13 (10)
Bavi—Ba—Sbvii54.59 (6)O2xvii—Bi—O2xiii180.0
Bavi—Ba—Sbx125.74 (10)O2xx—Bi—O2xiii91.87 (10)
Bavi—Ba—Sbxi54.96 (4)Baxvi—Sb—Ba109.59 (8)
Bavi—Ba—O1134.81 (5)Baxvi—Sb—Baxxi70.41 (8)
Bavi—Ba—O1iii141.16 (9)Baxvi—Sb—Baii180.0
Bavi—Ba—O1iv51.19 (3)Baxvi—Sb—Baxxii109.55 (4)
Bavi—Ba—O2i42.12 (5)Baxvi—Sb—Baxxiii109.55 (4)
Bavi—Ba—O2xii93.30 (9)Baxvi—Sb—Baiii70.45 (4)
Bavi—Ba—O2viii86.89 (10)Baxvi—Sb—Baiv70.45 (4)
Bavi—Ba—O2xxv41.49 (5)Baxvi—Sb—O163.76 (7)
Bi—Ba—Bivii110.27 (8)Baxvi—Sb—O1xxi116.24 (7)
Bi—Ba—Biviii109.01 (4)Baxvi—Sb—O2xxii50.43 (5)
Bi—Ba—Biix109.01 (4)Baxvi—Sb—O2iii129.57 (5)
Bi—Ba—Sb69.80 (4)Baxvi—Sb—O2xxvi129.57 (5)
Bi—Ba—Sbvii179.3935 (9)Baxvi—Sb—O2xxvii50.43 (5)
Bi—Ba—Sbx70.76 (5)Ba—Sb—Baxxi180.0
Bi—Ba—Sbxi70.76 (5)Ba—Sb—Baii70.41 (8)
Bi—Ba—O138.37 (5)Ba—Sb—Baxxii109.16 (4)
Bi—Ba—O1iii83.39 (7)Ba—Sb—Baxxiii109.16 (4)
Bi—Ba—O1iv83.39 (7)Ba—Sb—Baiii70.84 (4)
Bi—Ba—O2i91.35 (8)Ba—Sb—Baiv70.84 (4)
Bi—Ba—O2xii91.35 (8)Ba—Sb—O145.83 (7)
Bi—Ba—O2viii147.31 (5)Ba—Sb—O1xxi134.17 (7)
Bi—Ba—O2xxv147.31 (5)Ba—Sb—O2xxii120.42 (5)
Bivii—Ba—Biviii109.69 (4)Ba—Sb—O2iii59.58 (5)
Bivii—Ba—Biix109.69 (4)Ba—Sb—O2xxvi59.58 (5)
Bivii—Ba—Sb179.9287 (1)Ba—Sb—O2xxvii120.42 (5)
Bivii—Ba—Sbvii70.33 (4)Baxxi—Sb—Baii109.59 (8)
Bivii—Ba—Sbx70.88 (4)Baxxi—Sb—Baxxii70.84 (4)
Bivii—Ba—Sbxi70.88 (4)Baxxi—Sb—Baxxiii70.84 (4)
Bivii—Ba—O1148.64 (11)Baxxi—Sb—Baiii109.16 (4)
Bivii—Ba—O1iii93.48 (6)Baxxi—Sb—Baiv109.16 (4)
Bivii—Ba—O1iv93.48 (6)Baxxi—Sb—O1134.17 (7)
Bivii—Ba—O2i38.55 (4)Baxxi—Sb—O1xxi45.83 (7)
Bivii—Ba—O2xii38.55 (4)Baxxi—Sb—O2xxii59.58 (5)
Bivii—Ba—O2viii85.39 (5)Baxxi—Sb—O2iii120.42 (5)
Bivii—Ba—O2xxv85.39 (5)Baxxi—Sb—O2xxvi120.42 (5)
Biviii—Ba—Biix109.15 (8)Baxxi—Sb—O2xxvii59.58 (5)
Biviii—Ba—Sb70.27 (4)Baii—Sb—Baxxii70.45 (4)
Biviii—Ba—Sbvii70.69 (5)Baii—Sb—Baxxiii70.45 (4)
Biviii—Ba—Sbx70.5056 (15)Baii—Sb—Baiii109.55 (4)
Biviii—Ba—Sbxi179.4246 (7)Baii—Sb—Baiv109.55 (4)
Biviii—Ba—O187.58 (5)Baii—Sb—O1116.24 (7)
Biviii—Ba—O1iii38.52 (5)Baii—Sb—O1xxi63.76 (7)
Biviii—Ba—O1iv146.73 (12)Baii—Sb—O2xxii129.57 (5)
Biviii—Ba—O2i148.00 (7)Baii—Sb—O2iii50.43 (5)
Biviii—Ba—O2xii85.86 (4)Baii—Sb—O2xxvi50.43 (5)
Biviii—Ba—O2viii38.55 (3)Baii—Sb—O2xxvii129.57 (5)
Biviii—Ba—O2xxv91.02 (9)Baxxii—Sb—Baxxiii109.83 (8)
Biix—Ba—Sb70.27 (4)Baxxii—Sb—Baiii70.17 (8)
Biix—Ba—Sbvii70.69 (5)Baxxii—Sb—Baiv180.0
Biix—Ba—Sbx179.4243 (7)Baxxii—Sb—O1124.55 (4)
Biix—Ba—Sbxi70.5056 (15)Baxxii—Sb—O1xxi55.45 (4)
Biix—Ba—O187.58 (5)Baxxii—Sb—O2xxii59.38 (5)
Biix—Ba—O1iii146.73 (12)Baxxii—Sb—O2iii49.83 (7)
Biix—Ba—O1iv38.52 (5)Baxxii—Sb—O2xxvi120.62 (5)
Biix—Ba—O2i85.86 (4)Baxxii—Sb—O2xxvii130.17 (7)
Biix—Ba—O2xii148.00 (7)Baxxiii—Sb—Baiii179.972
Biix—Ba—O2viii91.02 (9)Baxxiii—Sb—Baiv70.17 (8)
Biix—Ba—O2xxv38.55 (3)Baxxiii—Sb—O1124.55 (4)
Sb—Ba—Sbvii109.59 (8)Baxxiii—Sb—O1xxi55.45 (4)
Sb—Ba—Sbx109.16 (4)Baxxiii—Sb—O2xxii130.17 (7)
Sb—Ba—Sbxi109.16 (4)Baxxiii—Sb—O2iii120.62 (5)
Sb—Ba—O131.43 (5)Baxxiii—Sb—O2xxvi49.83 (7)
Sb—Ba—O1iii86.53 (6)Baxxiii—Sb—O2xxvii59.38 (5)
Sb—Ba—O1iv86.53 (6)Baiii—Sb—Baiv109.83 (8)
Sb—Ba—O2i141.48 (5)Baiii—Sb—O155.45 (4)
Sb—Ba—O2xii141.48 (5)Baiii—Sb—O1xxi124.55 (4)
Sb—Ba—O2viii94.55 (8)Baiii—Sb—O2xxii49.83 (7)
Sb—Ba—O2xxv94.55 (8)Baiii—Sb—O2iii59.38 (5)
Sbvii—Ba—Sbx109.55 (4)Baiii—Sb—O2xxvi130.17 (7)
Sbvii—Ba—Sbxi109.55 (4)Baiii—Sb—O2xxvii120.62 (5)
Sbvii—Ba—O1141.02 (10)Baiv—Sb—O155.45 (4)
Sbvii—Ba—O1iii96.60 (7)Baiv—Sb—O1xxi124.55 (4)
Sbvii—Ba—O1iv96.60 (7)Baiv—Sb—O2xxii120.62 (5)
Sbvii—Ba—O2i89.15 (6)Baiv—Sb—O2iii130.17 (7)
Sbvii—Ba—O2xii89.15 (6)Baiv—Sb—O2xxvi59.38 (5)
Sbvii—Ba—O2viii32.44 (5)Baiv—Sb—O2xxvii49.83 (7)
Sbvii—Ba—O2xxv32.44 (5)O1—Sb—O1xxi180.0
Sbx—Ba—Sbxi109.83 (8)O1—Sb—O2xxii89.83 (6)
Sbx—Ba—O191.94 (6)O1—Sb—O2iii90.17 (6)
Sbx—Ba—O1iii32.84 (5)O1—Sb—O2xxvi90.17 (6)
Sbx—Ba—O1iv141.74 (12)O1—Sb—O2xxvii89.83 (6)
Sbx—Ba—O2i94.67 (9)O1xxi—Sb—O2xxii90.17 (6)
Sbx—Ba—O2xii32.56 (3)O1xxi—Sb—O2iii89.83 (6)
Sbx—Ba—O2viii88.96 (3)O1xxi—Sb—O2xxvi89.83 (6)
Sbx—Ba—O2xxv141.73 (8)O1xxi—Sb—O2xxvii90.17 (6)
Sbxi—Ba—O191.94 (6)O2xxii—Sb—O2iii90.28 (11)
Sbxi—Ba—O1iii141.74 (12)O2xxii—Sb—O2xxvi179.9802
Sbxi—Ba—O1iv32.84 (5)O2xxii—Sb—O2xxvii89.72 (11)
Sbxi—Ba—O2i32.56 (3)O2iii—Sb—O2xxvi89.72 (11)
Sbxi—Ba—O2xii94.67 (9)O2iii—Sb—O2xxvii180.0
Sbxi—Ba—O2viii141.73 (8)O2xxvi—Sb—O2xxvii90.28 (11)
Sbxi—Ba—O2xxv88.96 (3)Ba—O1—Baiii95.97 (5)
O1—Ba—O1iii84.03 (5)Ba—O1—Baiv95.97 (5)
O1—Ba—O1iv84.03 (5)Ba—O1—Bi93.96 (8)
O1—Ba—O2i122.04 (9)Ba—O1—Sb102.74 (9)
O1—Ba—O2xii122.04 (9)Baiii—O1—Baiv166.53 (12)
O1—Ba—O2viii121.34 (9)Baiii—O1—Bi86.50 (8)
O1—Ba—O2xxv121.34 (9)Baiii—O1—Sb91.71 (8)
O1iii—Ba—O1iv166.53 (12)Baiv—O1—Bi86.50 (8)
O1iii—Ba—O2i125.58 (12)Baiv—O1—Sb91.71 (8)
O1iii—Ba—O2xii57.33 (5)Bi—O1—Sb163.30 (9)
O1iii—Ba—O2viii66.70 (5)Bai—O2—Baxix96.38 (5)
O1iii—Ba—O2xxv125.41 (12)Bai—O2—Bi91.30 (5)
O1iv—Ba—O2i57.33 (5)Bai—O2—Sbxi97.61 (7)
O1iv—Ba—O2xii125.58 (12)Baxix—O2—Bi90.46 (5)
O1iv—Ba—O2viii125.41 (12)Baxix—O2—Sbxi97.14 (8)
O1iv—Ba—O2xxv66.70 (5)Bi—O2—Sbxi167.55 (7)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y, z+1; (iii) x+1/2, y1/2, z+1/2; (iv) x+1/2, y+1/2, z+1/2; (v) x+3/2, y1/2, z+1/2; (vi) x+3/2, y+1/2, z+1/2; (vii) x+1, y, z; (viii) x+1/2, y1/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+1/2, y1/2, z1/2; (xi) x+1/2, y+1/2, z1/2; (xii) x+1, y, z; (xiii) x, y, z; (xiv) x1/2, y1/2, z1/2; (xv) x1/2, y1/2, z1/2; (xvi) x1, y, z; (xvii) x, y, z; (xviii) x1/2, y1/2, z1/2; (xix) x1/2, y+1/2, z1/2; (xx) x, y, z; (xxi) x, y, z+1; (xxii) x1/2, y1/2, z+1/2; (xxiii) x1/2, y+1/2, z+1/2; (xxiv) x3/2, y1/2, z1/2; (xxv) x+1/2, y+1/2, z+1/2; (xxvi) x+1/2, y+1/2, z+1/2; (xxvii) x1/2, y+1/2, z+1/2.
(BA2BISBO6_325K_phase_1) top
Crystal data top
Ba2BiO6SbV = 469.66 (2) Å3
Mr = 701.38Z = 3
Trigonal, R3? radiation, λ = ? Å
a = 6.05716 (8) ÅT = 325 K
c = 14.7813 (2) Å?, ? × ? × ? mm
Data collection top
Refinement top
Least-squares matrix: full4404 data points
Rp = 0.040Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1642 #2 (bet-0) = 0.028600 #3 (bet-1) = 0.008372 #4 (sig-0) = 0.0 #5 (sig-1) = 881.2 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 29.57 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.05035 parameters
Rexp = 0.0360 restraints
R(F2) = 0.12803(Δ/σ)max = 0.02
χ2 = 4.121Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 0.298759 2: 4.191010E-02 3: 1.229100E-02 4: -8.197390E-03 5: -6.178530E-03 6: 6.658390E-03
Crystal data top
Ba2BiO6SbV = 469.66 (2) Å3
Mr = 701.38Z = 3
Trigonal, R3? radiation, λ = ? Å
a = 6.05716 (8) ÅT = 325 K
c = 14.7813 (2) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = 0.040χ2 = 4.121
Rwp = 0.0504404 data points
Rexp = 0.03635 parameters
R(F2) = 0.128030 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
BA10.00.00.2511 (2)0.0135 (3)*
BI20.00.00.00.0102 (4)*
SB30.00.00.50.0111 (6)*
O40.51973 (18)0.0241 (2)0.24381 (10)0.0256
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O40.0309 (13)0.0225 (8)0.0237 (5)0.0137 (11)0.0063 (11)0.0082 (5)
Geometric parameters (Å, º) top
BA1—BA1i4.260 (4)BI2—BA1xii3.7025 (11)
BA1—BA1ii4.260 (4)BI2—BA1iv3.7025 (11)
BA1—BA1iii4.260 (4)BI2—BA1v3.7025 (11)
BA1—BA1iv4.296 (4)BI2—BA1vi3.7025 (11)
BA1—BA1v4.296 (4)BI2—O4x2.3029 (8)
BA1—BA1vi4.296 (4)BI2—O4xxiii2.3029 (8)
BA1—BI23.711 (3)BI2—O4xxiv2.3029 (8)
BA1—BI2vii3.7025 (11)BI2—O4vi2.3029 (8)
BA1—BI2viii3.7025 (11)BI2—O4xx2.3029 (8)
BA1—BI2ix3.7025 (11)BI2—O4xxi2.3029 (8)
BA1—SB33.680 (3)SB3—BA13.680 (3)
BA1—SB3x3.7130 (12)SB3—BA1xxv3.680 (3)
BA1—SB3xi3.7130 (12)SB3—BA1i3.7130 (12)
BA1—SB3xii3.7130 (12)SB3—BA1ii3.7130 (12)
BA1—O4xiii2.8410 (8)SB3—BA1iii3.7130 (12)
BA1—O43.2253 (9)SB3—BA1vii3.7130 (12)
BA1—O4xiv2.8410 (8)SB3—BA1viii3.7130 (12)
BA1—O4xv3.2253 (9)SB3—BA1ix3.7130 (12)
BA1—O4xvi3.2253 (9)SB3—O4ii1.9922 (8)
BA1—O4xvii2.8410 (8)SB3—O4xviii1.9922 (8)
BA1—O4ii3.019 (3)SB3—O4xix1.9922 (8)
BA1—O4xviii3.019 (3)SB3—O4viii1.9922 (8)
BA1—O4xix3.019 (3)SB3—O4xxvi1.9922 (8)
BA1—O4vi3.042 (3)SB3—O4xxvii1.9922 (8)
BA1—O4xx3.042 (3)O4—BA13.2253 (9)
BA1—O4xxi3.042 (3)O4—BA1xxviii2.8410 (8)
BI2—BA13.711 (3)O4—BA1ii3.019 (3)
BI2—BA1xxii3.711 (3)O4—BA1vi3.042 (3)
BI2—BA1x3.7025 (11)O4—BI2ix2.3029 (8)
BI2—BA1xi3.7025 (11)O4—SB3xi1.9922 (8)
BA1i—BA1—BA1ii90.63 (11)O4xiii—BA1—O4xx56.83 (5)
BA1i—BA1—BA1iii90.63 (11)O4xiii—BA1—O4xxi121.57 (10)
BA1i—BA1—BA1iv89.8536 (16)O4xiv—BA1—O4xvii119.858 (10)
BA1i—BA1—BA1v89.8536 (16)O4xiv—BA1—O4ii67.26 (5)
BA1i—BA1—BA1vi179.3107 (18)O4xiv—BA1—O4xviii86.80 (7)
BA1i—BA1—BI2124.82 (8)O4xiv—BA1—O4xix122.52 (11)
BA1i—BA1—BI2vii54.88 (3)O4xiv—BA1—O4vi121.57 (10)
BA1i—BA1—BI2viii54.88 (3)O4xiv—BA1—O4xx86.25 (7)
BA1i—BA1—BI2ix126.01 (13)O4xiv—BA1—O4xxi56.83 (5)
BA1i—BA1—SB355.18 (8)O4xvii—BA1—O4ii122.52 (11)
BA1i—BA1—SB3x54.45 (3)O4xvii—BA1—O4xviii67.26 (5)
BA1i—BA1—SB3xi125.34 (2)O4xvii—BA1—O4xix86.80 (7)
BA1i—BA1—SB3xii125.34 (2)O4xvii—BA1—O4vi56.83 (5)
BA1i—BA1—O4xiii45.05 (4)O4xvii—BA1—O4xx121.57 (10)
BA1i—BA1—O4xiv93.33 (4)O4xvii—BA1—O4xxi86.25 (7)
BA1i—BA1—O4xvii135.49 (11)O4ii—BA1—O4xviii55.88 (6)
BA1i—BA1—O4ii41.75 (5)O4ii—BA1—O4xix55.88 (6)
BA1i—BA1—O4xviii87.76 (11)O4ii—BA1—O4vi170.84 (5)
BA1i—BA1—O4xix49.05 (6)O4ii—BA1—O4xx115.667 (18)
BA1i—BA1—O4vi131.01 (5)O4ii—BA1—O4xxi124.06 (2)
BA1i—BA1—O4xx86.68 (4)O4xviii—BA1—O4xix55.88 (6)
BA1i—BA1—O4xxi138.26 (5)O4xviii—BA1—O4vi124.06 (2)
BA1ii—BA1—BA1iii90.63 (11)O4xviii—BA1—O4xx170.84 (5)
BA1ii—BA1—BA1iv89.8536 (16)O4xviii—BA1—O4xxi115.667 (18)
BA1ii—BA1—BA1v179.3104 (18)O4xix—BA1—O4vi115.667 (18)
BA1ii—BA1—BA1vi89.8536 (16)O4xix—BA1—O4xx124.06 (2)
BA1ii—BA1—BI2124.82 (8)O4xix—BA1—O4xxi170.84 (5)
BA1ii—BA1—BI2vii54.88 (3)O4vi—BA1—O4xx64.90 (7)
BA1ii—BA1—BI2viii126.01 (13)O4vi—BA1—O4xxi64.90 (7)
BA1ii—BA1—BI2ix54.88 (3)O4xx—BA1—O4xxi64.90 (7)
BA1ii—BA1—SB355.18 (8)BA1—BI2—BA1xxii180.0
BA1ii—BA1—SB3x125.34 (2)BA1—BI2—BA1x109.17 (5)
BA1ii—BA1—SB3xi54.45 (3)BA1—BI2—BA1xi109.17 (5)
BA1ii—BA1—SB3xii125.34 (2)BA1—BI2—BA1xii109.17 (5)
BA1ii—BA1—O4xiii135.49 (11)BA1—BI2—BA1iv70.83 (5)
BA1ii—BA1—O4xiv45.05 (4)BA1—BI2—BA1v70.83 (5)
BA1ii—BA1—O4xvii93.33 (4)BA1—BI2—BA1vi70.83 (5)
BA1ii—BA1—O4ii49.05 (6)BA1—BI2—O4x125.07 (4)
BA1ii—BA1—O4xviii41.75 (5)BA1—BI2—O4xxiii125.07 (4)
BA1ii—BA1—O4xix87.76 (11)BA1—BI2—O4xxiv125.07 (4)
BA1ii—BA1—O4vi138.26 (5)BA1—BI2—O4vi54.93 (4)
BA1ii—BA1—O4xx131.01 (5)BA1—BI2—O4xx54.93 (4)
BA1ii—BA1—O4xxi86.68 (4)BA1—BI2—O4xxi54.93 (4)
BA1iii—BA1—BA1iv179.3102 (18)BA1xxii—BI2—BA1x70.83 (5)
BA1iii—BA1—BA1v89.8536 (16)BA1xxii—BI2—BA1xi70.83 (5)
BA1iii—BA1—BA1vi89.8536 (16)BA1xxii—BI2—BA1xii70.83 (5)
BA1iii—BA1—BI2124.82 (8)BA1xxii—BI2—BA1iv109.17 (5)
BA1iii—BA1—BI2vii126.01 (13)BA1xxii—BI2—BA1v109.17 (5)
BA1iii—BA1—BI2viii54.88 (3)BA1xxii—BI2—BA1vi109.17 (5)
BA1iii—BA1—BI2ix54.88 (3)BA1xxii—BI2—O4x54.93 (4)
BA1iii—BA1—SB355.18 (8)BA1xxii—BI2—O4xxiii54.93 (4)
BA1iii—BA1—SB3x125.34 (2)BA1xxii—BI2—O4xxiv54.93 (4)
BA1iii—BA1—SB3xi125.34 (2)BA1xxii—BI2—O4vi125.07 (4)
BA1iii—BA1—SB3xii54.45 (3)BA1xxii—BI2—O4xx125.07 (4)
BA1iii—BA1—O4xiii93.33 (4)BA1xxii—BI2—O4xxi125.07 (4)
BA1iii—BA1—O4xiv135.49 (11)BA1x—BI2—BA1xi109.77 (5)
BA1iii—BA1—O4xvii45.05 (4)BA1x—BI2—BA1xii109.77 (5)
BA1iii—BA1—O4ii87.76 (11)BA1x—BI2—BA1iv70.23 (5)
BA1iii—BA1—O4xviii49.05 (6)BA1x—BI2—BA1v70.23 (5)
BA1iii—BA1—O4xix41.75 (5)BA1x—BI2—BA1vi180.0
BA1iii—BA1—O4vi86.68 (4)BA1x—BI2—O4x59.68 (3)
BA1iii—BA1—O4xx138.26 (5)BA1x—BI2—O4xxiii125.47 (6)
BA1iii—BA1—O4xxi131.01 (5)BA1x—BI2—O4xxiv50.09 (3)
BA1iv—BA1—BA1v89.66 (11)BA1x—BI2—O4vi120.32 (3)
BA1iv—BA1—BA1vi89.66 (11)BA1x—BI2—O4xx54.53 (6)
BA1iv—BA1—BI254.49 (7)BA1x—BI2—O4xxi129.91 (3)
BA1iv—BA1—BI2vii54.68 (2)BA1xi—BI2—BA1xii109.77 (5)
BA1iv—BA1—BI2viii125.11 (3)BA1xi—BI2—BA1iv70.23 (5)
BA1iv—BA1—BI2ix125.11 (3)BA1xi—BI2—BA1v180.0
BA1iv—BA1—SB3125.51 (7)BA1xi—BI2—BA1vi70.23 (5)
BA1iv—BA1—SB3x54.65 (3)BA1xi—BI2—O4x50.09 (3)
BA1iv—BA1—SB3xi54.65 (3)BA1xi—BI2—O4xxiii59.68 (3)
BA1iv—BA1—SB3xii124.86 (12)BA1xi—BI2—O4xxiv125.47 (6)
BA1iv—BA1—O4xiii86.67 (4)BA1xi—BI2—O4vi129.91 (3)
BA1iv—BA1—O4xiv44.96 (4)BA1xi—BI2—O4xx120.32 (3)
BA1iv—BA1—O4xvii134.42 (13)BA1xi—BI2—O4xxi54.53 (6)
BA1iv—BA1—O4ii92.93 (4)BA1xii—BI2—BA1iv179.9802
BA1iv—BA1—O4xviii131.47 (6)BA1xii—BI2—BA1v70.23 (5)
BA1iv—BA1—O4xix138.77 (6)BA1xii—BI2—BA1vi70.23 (5)
BA1iv—BA1—O4vi92.63 (12)BA1xii—BI2—O4x125.47 (6)
BA1iv—BA1—O4xx41.29 (5)BA1xii—BI2—O4xxiii50.09 (3)
BA1iv—BA1—O4xxi48.54 (6)BA1xii—BI2—O4xxiv59.68 (3)
BA1v—BA1—BA1vi89.66 (11)BA1xii—BI2—O4vi54.53 (6)
BA1v—BA1—BI254.49 (7)BA1xii—BI2—O4xx129.91 (3)
BA1v—BA1—BI2vii125.11 (3)BA1xii—BI2—O4xxi120.32 (3)
BA1v—BA1—BI2viii54.68 (2)BA1iv—BI2—BA1v109.77 (5)
BA1v—BA1—BI2ix125.11 (3)BA1iv—BI2—BA1vi109.77 (5)
BA1v—BA1—SB3125.51 (7)BA1iv—BI2—O4x54.53 (6)
BA1v—BA1—SB3x54.65 (3)BA1iv—BI2—O4xxiii129.91 (3)
BA1v—BA1—SB3xi124.86 (12)BA1iv—BI2—O4xxiv120.32 (3)
BA1v—BA1—SB3xii54.65 (3)BA1iv—BI2—O4vi125.47 (6)
BA1v—BA1—O4xiii44.96 (4)BA1iv—BI2—O4xx50.09 (3)
BA1v—BA1—O4xiv134.42 (13)BA1iv—BI2—O4xxi59.68 (3)
BA1v—BA1—O4xvii86.67 (4)BA1v—BI2—BA1vi109.77 (5)
BA1v—BA1—O4ii131.47 (6)BA1v—BI2—O4x129.91 (3)
BA1v—BA1—O4xviii138.77 (6)BA1v—BI2—O4xxiii120.32 (3)
BA1v—BA1—O4xix92.93 (4)BA1v—BI2—O4xxiv54.53 (6)
BA1v—BA1—O4vi41.29 (5)BA1v—BI2—O4vi50.09 (3)
BA1v—BA1—O4xx48.54 (6)BA1v—BI2—O4xx59.68 (3)
BA1v—BA1—O4xxi92.63 (12)BA1v—BI2—O4xxi125.47 (6)
BA1vi—BA1—BI254.49 (7)BA1vi—BI2—O4x120.32 (3)
BA1vi—BA1—BI2vii125.11 (3)BA1vi—BI2—O4xxiii54.53 (6)
BA1vi—BA1—BI2viii125.11 (3)BA1vi—BI2—O4xxiv129.91 (3)
BA1vi—BA1—BI2ix54.68 (2)BA1vi—BI2—O4vi59.68 (3)
BA1vi—BA1—SB3125.51 (7)BA1vi—BI2—O4xx125.47 (6)
BA1vi—BA1—SB3x124.86 (12)BA1vi—BI2—O4xxi50.09 (3)
BA1vi—BA1—SB3xi54.65 (3)O4x—BI2—O4xxiii90.27 (6)
BA1vi—BA1—SB3xii54.65 (3)O4x—BI2—O4xxiv90.27 (6)
BA1vi—BA1—O4xiii134.42 (13)O4x—BI2—O4vi180.0
BA1vi—BA1—O4xiv86.67 (4)O4x—BI2—O4xx89.73 (6)
BA1vi—BA1—O4xvii44.96 (4)O4x—BI2—O4xxi89.73 (6)
BA1vi—BA1—O4ii138.77 (6)O4xxiii—BI2—O4xxiv90.27 (6)
BA1vi—BA1—O4xviii92.93 (4)O4xxiii—BI2—O4vi89.73 (6)
BA1vi—BA1—O4xix131.47 (6)O4xxiii—BI2—O4xx180.0
BA1vi—BA1—O4vi48.54 (6)O4xxiii—BI2—O4xxi89.73 (6)
BA1vi—BA1—O4xx92.63 (12)O4xxiv—BI2—O4vi89.73 (6)
BA1vi—BA1—O4xxi41.29 (5)O4xxiv—BI2—O4xx89.73 (6)
BI2—BA1—BI2vii109.17 (5)O4xxiv—BI2—O4xxi179.972
BI2—BA1—BI2viii109.17 (5)O4vi—BI2—O4xx90.27 (6)
BI2—BA1—BI2ix109.17 (5)O4vi—BI2—O4xxi90.27 (6)
BI2—BA1—SB3180.0O4xx—BI2—O4xxi90.27 (6)
BI2—BA1—SB3x70.37 (5)BA1—SB3—BA1xxv180.0
BI2—BA1—SB3xi70.37 (5)BA1—SB3—BA1i70.37 (5)
BI2—BA1—SB3xii70.37 (5)BA1—SB3—BA1ii70.37 (5)
BI2—BA1—O4xiii87.84 (8)BA1—SB3—BA1iii70.37 (5)
BI2—BA1—O4xiv87.84 (8)BA1—SB3—BA1vii109.63 (5)
BI2—BA1—O4xvii87.84 (8)BA1—SB3—BA1viii109.63 (5)
BI2—BA1—O4ii147.25 (4)BA1—SB3—BA1ix109.63 (5)
BI2—BA1—O4xviii147.25 (4)BA1—SB3—O4ii55.09 (5)
BI2—BA1—O4xix147.25 (4)BA1—SB3—O4xviii55.09 (5)
BI2—BA1—O4vi38.28 (4)BA1—SB3—O4xix55.09 (5)
BI2—BA1—O4xx38.28 (4)BA1—SB3—O4viii124.91 (5)
BI2—BA1—O4xxi38.28 (4)BA1—SB3—O4xxvi124.91 (5)
BI2vii—BA1—BI2viii109.77 (5)BA1—SB3—O4xxvii124.91 (5)
BI2vii—BA1—BI2ix109.77 (5)BA1xxv—SB3—BA1i109.63 (5)
BI2vii—BA1—SB370.83 (5)BA1xxv—SB3—BA1ii109.63 (5)
BI2vii—BA1—SB3x70.4605 (5)BA1xxv—SB3—BA1iii109.63 (5)
BI2vii—BA1—SB3xi70.4605 (5)BA1xxv—SB3—BA1vii70.37 (5)
BI2vii—BA1—SB3xii179.5407 (8)BA1xxv—SB3—BA1viii70.37 (5)
BI2vii—BA1—O4xiii88.30 (4)BA1xxv—SB3—BA1ix70.37 (5)
BI2vii—BA1—O4xiv38.45 (2)BA1xxv—SB3—O4ii124.91 (5)
BI2vii—BA1—O4xvii148.21 (6)BA1xxv—SB3—O4xviii124.91 (5)
BI2vii—BA1—O4ii38.40 (2)BA1xxv—SB3—O4xix124.91 (5)
BI2vii—BA1—O4xviii85.72 (6)BA1xxv—SB3—O4viii55.09 (5)
BI2vii—BA1—O4xix91.70 (7)BA1xxv—SB3—O4xxvi55.09 (5)
BI2vii—BA1—O4vi147.13 (9)BA1xxv—SB3—O4xxvii55.09 (5)
BI2vii—BA1—O4xx85.12 (2)BA1i—SB3—BA1ii109.31 (5)
BI2vii—BA1—O4xxi91.06 (3)BA1i—SB3—BA1iii109.31 (5)
BI2viii—BA1—BI2ix109.77 (5)BA1i—SB3—BA1vii70.69 (5)
BI2viii—BA1—SB370.83 (5)BA1i—SB3—BA1viii70.69 (5)
BI2viii—BA1—SB3x70.4605 (5)BA1i—SB3—BA1ix180.0
BI2viii—BA1—SB3xi179.5407 (8)BA1i—SB3—O4ii49.11 (4)
BI2viii—BA1—SB3xii70.4605 (5)BA1i—SB3—O4xviii125.08 (6)
BI2viii—BA1—O4xiii38.45 (2)BA1i—SB3—O4xix60.20 (3)
BI2viii—BA1—O4xiv148.21 (6)BA1i—SB3—O4viii130.89 (4)
BI2viii—BA1—O4xvii88.30 (4)BA1i—SB3—O4xxvi54.92 (6)
BI2viii—BA1—O4ii85.72 (6)BA1i—SB3—O4xxvii119.80 (3)
BI2viii—BA1—O4xviii91.70 (7)BA1ii—SB3—BA1iii109.31 (5)
BI2viii—BA1—O4xix38.40 (2)BA1ii—SB3—BA1vii70.69 (5)
BI2viii—BA1—O4vi85.12 (2)BA1ii—SB3—BA1viii180.0
BI2viii—BA1—O4xx91.06 (3)BA1ii—SB3—BA1ix70.69 (5)
BI2viii—BA1—O4xxi147.13 (9)BA1ii—SB3—O4ii60.20 (3)
BI2ix—BA1—SB370.83 (5)BA1ii—SB3—O4xviii49.11 (4)
BI2ix—BA1—SB3x179.5420 (8)BA1ii—SB3—O4xix125.08 (6)
BI2ix—BA1—SB3xi70.4605 (5)BA1ii—SB3—O4viii119.80 (3)
BI2ix—BA1—SB3xii70.4605 (5)BA1ii—SB3—O4xxvi130.89 (4)
BI2ix—BA1—O4xiii148.21 (6)BA1ii—SB3—O4xxvii54.92 (6)
BI2ix—BA1—O4xiv88.30 (4)BA1iii—SB3—BA1vii180.0
BI2ix—BA1—O4xvii38.45 (2)BA1iii—SB3—BA1viii70.69 (5)
BI2ix—BA1—O4ii91.70 (7)BA1iii—SB3—BA1ix70.69 (5)
BI2ix—BA1—O4xviii38.40 (2)BA1iii—SB3—O4ii125.08 (6)
BI2ix—BA1—O4xix85.72 (6)BA1iii—SB3—O4xviii60.20 (3)
BI2ix—BA1—O4vi91.06 (3)BA1iii—SB3—O4xix49.11 (4)
BI2ix—BA1—O4xx147.13 (9)BA1iii—SB3—O4viii54.92 (6)
BI2ix—BA1—O4xxi85.12 (2)BA1iii—SB3—O4xxvi119.80 (3)
SB3—BA1—SB3x109.63 (5)BA1iii—SB3—O4xxvii130.89 (4)
SB3—BA1—SB3xi109.63 (5)BA1vii—SB3—BA1viii109.31 (5)
SB3—BA1—SB3xii109.63 (5)BA1vii—SB3—BA1ix109.31 (5)
SB3—BA1—O4xiii92.16 (8)BA1vii—SB3—O4ii54.92 (6)
SB3—BA1—O4xiv92.16 (8)BA1vii—SB3—O4xviii119.80 (3)
SB3—BA1—O4xvii92.16 (8)BA1vii—SB3—O4xix130.89 (4)
SB3—BA1—O4ii32.75 (4)BA1vii—SB3—O4viii125.08 (6)
SB3—BA1—O4xviii32.75 (4)BA1vii—SB3—O4xxvi60.20 (3)
SB3—BA1—O4xix32.75 (4)BA1vii—SB3—O4xxvii49.11 (4)
SB3—BA1—O4vi141.72 (4)BA1viii—SB3—BA1ix109.31 (5)
SB3—BA1—O4xx141.72 (4)BA1viii—SB3—O4ii119.80 (3)
SB3—BA1—O4xxi141.72 (4)BA1viii—SB3—O4xviii130.89 (4)
SB3x—BA1—SB3xi109.31 (5)BA1viii—SB3—O4xix54.92 (6)
SB3x—BA1—SB3xii109.31 (5)BA1viii—SB3—O4viii60.20 (3)
SB3x—BA1—O4xiii32.01 (2)BA1viii—SB3—O4xxvi49.11 (4)
SB3x—BA1—O4xiv91.67 (4)BA1viii—SB3—O4xxvii125.08 (6)
SB3x—BA1—O4xvii141.32 (7)BA1ix—SB3—O4ii130.89 (4)
SB3x—BA1—O4ii88.72 (3)BA1ix—SB3—O4xviii54.92 (6)
SB3x—BA1—O4xviii142.06 (9)BA1ix—SB3—O4xix119.80 (3)
SB3x—BA1—O4xix94.68 (3)BA1ix—SB3—O4viii49.11 (4)
SB3x—BA1—O4vi88.56 (6)BA1ix—SB3—O4xxvi125.08 (6)
SB3x—BA1—O4xx32.410 (17)BA1ix—SB3—O4xxvii60.20 (3)
SB3x—BA1—O4xxi94.48 (7)O4ii—SB3—O4xviii90.49 (7)
SB3xi—BA1—SB3xii109.31 (5)O4ii—SB3—O4xix90.49 (7)
SB3xi—BA1—O4xiii141.32 (7)O4ii—SB3—O4viii180.0
SB3xi—BA1—O4xiv32.01 (2)O4ii—SB3—O4xxvi89.51 (7)
SB3xi—BA1—O4xvii91.67 (4)O4ii—SB3—O4xxvii89.51 (7)
SB3xi—BA1—O4ii94.68 (3)O4xviii—SB3—O4xix90.49 (7)
SB3xi—BA1—O4xviii88.72 (3)O4xviii—SB3—O4viii89.51 (7)
SB3xi—BA1—O4xix142.06 (9)O4xviii—SB3—O4xxvi180.0
SB3xi—BA1—O4vi94.48 (7)O4xviii—SB3—O4xxvii89.51 (7)
SB3xi—BA1—O4xx88.56 (6)O4xix—SB3—O4viii89.51 (7)
SB3xi—BA1—O4xxi32.410 (17)O4xix—SB3—O4xxvi89.51 (7)
SB3xii—BA1—O4xiii91.67 (4)O4xix—SB3—O4xxvii179.9802
SB3xii—BA1—O4xiv141.32 (7)O4viii—SB3—O4xxvi90.49 (7)
SB3xii—BA1—O4xvii32.01 (2)O4viii—SB3—O4xxvii90.49 (7)
SB3xii—BA1—O4ii142.06 (9)O4xxvi—SB3—O4xxvii90.49 (7)
SB3xii—BA1—O4xviii94.68 (3)BA1xxviii—O4—BA1ii93.20 (7)
SB3xii—BA1—O4xix88.72 (3)BA1xxviii—O4—BA1vi93.75 (7)
SB3xii—BA1—O4vi32.410 (17)BA1xxviii—O4—BI2ix91.46 (5)
SB3xii—BA1—O4xx94.48 (7)BA1xxviii—O4—SB3xi98.87 (5)
SB3xii—BA1—O4xxi88.56 (6)BA1ii—O4—BA1vi170.84 (5)
O4xiii—BA1—O4xiv119.858 (10)BA1ii—O4—BI2ix87.07 (5)
O4xiii—BA1—O4xvii119.858 (10)BA1ii—O4—SB3xi92.16 (7)
O4xiii—BA1—O4ii86.80 (7)BA1vi—O4—BI2ix86.79 (7)
O4xiii—BA1—O4xviii122.52 (11)BA1vi—O4—SB3xi92.67 (6)
O4xiii—BA1—O4xix67.26 (5)BI2ix—O4—SB3xi169.66 (4)
O4xiii—BA1—O4vi86.25 (7)
Symmetry codes: (i) x4/3, y5/3, z2/3; (ii) x1/3, y5/3, z2/3; (iii) x1/3, y2/3, z2/3; (iv) x5/3, y4/3, z1/3; (v) x5/3, y1/3, z1/3; (vi) x2/3, y1/3, z1/3; (vii) x1/3, y2/3, z+1/3; (viii) x1/3, y+1/3, z+1/3; (ix) x+2/3, y+1/3, z+1/3; (x) x2/3, y1/3, z1/3; (xi) x+1/3, y1/3, z1/3; (xii) x+1/3, y+2/3, z1/3; (xiii) x1, y, z; (xiv) y, xy1, z; (xv) y, xy, z; (xvi) yx, x, z; (xvii) yx+1, x+1, z; (xviii) y1/3, yx2/3, z2/3; (xix) xy4/3, x5/3, z2/3; (xx) y5/3, yx1/3, z1/3; (xxi) xy5/3, x4/3, z1/3; (xxii) x, y, z; (xxiii) y+1/3, xy1/3, z1/3; (xxiv) yx+1/3, x+2/3, z1/3; (xxv) x, y, z+1; (xxvi) y1/3, xy2/3, z+1/3; (xxvii) yx+2/3, x+1/3, z+1/3; (xxviii) x+1, y, z.
(BA2BISBO6_570K_phase_1) top
Crystal data top
Ba2BiO6SbZ = 4
Mr = 701.38? radiation, λ = ? Å
Cubic, Fm3mT = 570 K
a = 8.5793 (2) Å?, ? × ? × ? mm
V = 631.48 (5) Å3
Data collection top
Refinement top
Least-squares matrix: full4404 data points
Rp = 0.079Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1642 #2 (bet-0) = 0.028600 #3 (bet-1) = 0.008372 #4 (sig-0) = 0.0 #5 (sig-1) = 549.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 27.69 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0
Rwp = 0.10827 parameters
Rexp = 0.1290 restraints
R(F2) = 0.12121(Δ/σ)max = 0.01
χ2 = 1.346Background function: GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 7.997270E-02 2: 1.880350E-02 3: 2.600770E-03 4: -1.495270E-03 5: -1.935250E-03 6: 1.504160E-03
Crystal data top
Ba2BiO6SbZ = 4
Mr = 701.38? radiation, λ = ? Å
Cubic, Fm3mT = 570 K
a = 8.5793 (2) Å?, ? × ? × ? mm
V = 631.48 (5) Å3
Data collection top
Refinement top
Rp = 0.079χ2 = 1.346
Rwp = 0.1084404 data points
Rexp = 0.12927 parameters
R(F2) = 0.121210 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba0.250.250.250.0291 (6)*
Bi0.00.00.00.0259 (10)*
Sb0.50.50.50.0217 (13)*
O0.26871 (17)0.00.00.05113
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O0.0308 (11)0.0613 (7)0.0613 (7)0.00.00.0
Geometric parameters (Å, º) top
Ba—Bai4.2897 (1)Bi—Baxxiii3.7150 (1)
Ba—Baii4.2897 (1)Bi—Baxxiv3.7150 (1)
Ba—Baiii4.2897 (1)Bi—Baxxv3.7150 (1)
Ba—Baiv4.2897 (1)Bi—Baxxvi3.7150 (1)
Ba—Bav4.2897 (1)Bi—O2.3054 (14)
Ba—Bavi4.2897 (1)Bi—Oxiii2.3054 (14)
Ba—Bi3.7150 (1)Bi—Oxiv2.3054 (14)
Ba—Bivii3.7150 (1)Bi—Oxxv2.3054 (14)
Ba—Biviii3.7150 (1)Bi—Oxxvii2.3054 (14)
Ba—Biix3.7150 (1)Bi—Oxxviii2.3054 (14)
Ba—Sb3.7150 (1)Sb—Ba3.7150 (1)
Ba—Sbx3.7150 (1)Sb—Baii3.7150 (1)
Ba—Sbxi3.7150 (1)Sb—Baiv3.7150 (1)
Ba—Sbxii3.7150 (1)Sb—Bavi3.7150 (1)
Ba—O3.0375 (1)Sb—Baxxix3.7150 (1)
Ba—Oxiii3.0375 (1)Sb—Baxxx3.7150 (1)
Ba—Oxiv3.0375 (1)Sb—Baxxxi3.7150 (1)
Ba—Ovii3.0375 (1)Sb—Baxxxii3.7150 (1)
Ba—Oxv3.0375 (1)Sb—Ovii1.9843 (14)
Ba—Oxvi3.0375 (1)Sb—Oxxxiii1.9843 (14)
Ba—Oxvii3.0375 (1)Sb—Oxvii1.9843 (14)
Ba—Oxviii3.0375 (1)Sb—Oxxxiv1.9843 (14)
Ba—Oxix3.0375 (1)Sb—Oxx1.9843 (14)
Ba—Oxx3.0375 (1)Sb—Oxxxv1.9843 (14)
Ba—Oxxi3.0375 (1)O—Ba3.0375 (1)
Ba—Oxxii3.0375 (1)O—Bai3.0375 (1)
Bi—Ba3.7150 (1)O—Bav3.0375 (1)
Bi—Bai3.7150 (1)O—Baxxv3.0375 (1)
Bi—Baiii3.7150 (1)O—Bi2.3054 (14)
Bi—Bav3.7150 (1)O—Sbx1.9843 (14)
Bai—Ba—Baii180.0O—Ba—Oxvi119.908 (2)
Bai—Ba—Baiii90.0O—Ba—Oxvii119.908 (2)
Bai—Ba—Baiv90.0O—Ba—Oxviii55.02 (4)
Bai—Ba—Bav90.0O—Ba—Oxix90.160 (4)
Bai—Ba—Bavi90.0O—Ba—Oxx119.9076 (17)
Bai—Ba—Bi54.7356 (10)O—Ba—Oxxi90.160 (4)
Bai—Ba—Bivii125.2644 (10)Oxiii—Ba—Oxiv64.92 (4)
Bai—Ba—Biviii125.2644 (10)Oxiii—Ba—Ovii119.908 (2)
Bai—Ba—Biix54.7356 (10)Oxiii—Ba—Oxv55.02 (4)
Bai—Ba—Sb125.2644 (10)Oxiii—Ba—Oxvi90.160 (4)
Bai—Ba—Sbx54.7356 (10)Oxiii—Ba—Oxvii173.94 (5)
Bai—Ba—Sbxi54.7356 (10)Oxiii—Ba—Oxviii119.9076 (18)
Bai—Ba—Sbxii125.2644 (10)Oxiii—Ba—Oxix119.908 (2)
Bai—Ba—O45.0800 (18)Oxiii—Ba—Oxx119.9076 (17)
Bai—Ba—Oxiii45.0800 (18)Oxiii—Ba—Oxxi55.02 (4)
Bai—Ba—Oxiv93.03 (3)Oxiv—Ba—Ovii119.9076 (18)
Bai—Ba—Ovii134.9200 (18)Oxiv—Ba—Oxv90.160 (3)
Bai—Ba—Oxv86.97 (3)Oxiv—Ba—Oxvi55.02 (4)
Bai—Ba—Oxvi134.9200 (18)Oxiv—Ba—Oxvii119.9076 (18)
Bai—Ba—Oxvii134.9200 (18)Oxiv—Ba—Oxviii90.160 (3)
Bai—Ba—Oxviii86.97 (3)Oxiv—Ba—Oxix55.02 (4)
Bai—Ba—Oxix134.9200 (18)Oxiv—Ba—Oxx173.94 (5)
Bai—Ba—Oxx93.03 (3)Oxiv—Ba—Oxxi119.9076 (17)
Bai—Ba—Oxxi45.0800 (18)Ovii—Ba—Oxv64.92 (4)
Baii—Ba—Baiii90.0Ovii—Ba—Oxvi64.92 (4)
Baii—Ba—Baiv90.0Ovii—Ba—Oxvii55.02 (4)
Baii—Ba—Bav90.0Ovii—Ba—Oxviii119.9076 (17)
Baii—Ba—Bavi90.0Ovii—Ba—Oxix90.160 (4)
Baii—Ba—Bi125.2644 (10)Ovii—Ba—Oxx55.02 (4)
Baii—Ba—Bivii54.7356 (10)Ovii—Ba—Oxxi90.160 (4)
Baii—Ba—Biviii54.7356 (10)Oxv—Ba—Oxvi64.92 (4)
Baii—Ba—Biix125.2644 (10)Oxv—Ba—Oxvii119.9076 (17)
Baii—Ba—Sb54.7356 (10)Oxv—Ba—Oxviii173.94 (5)
Baii—Ba—Sbx125.2644 (10)Oxv—Ba—Oxix119.9076 (17)
Baii—Ba—Sbxi125.2644 (10)Oxv—Ba—Oxx90.160 (3)
Baii—Ba—Sbxii54.7356 (10)Oxv—Ba—Oxxi55.02 (4)
Baii—Ba—O134.9200 (18)Oxvi—Ba—Oxvii90.160 (4)
Baii—Ba—Oxiii134.9200 (18)Oxvi—Ba—Oxviii119.9076 (17)
Baii—Ba—Oxiv86.97 (3)Oxvi—Ba—Oxix55.02 (4)
Baii—Ba—Ovii45.0800 (18)Oxvi—Ba—Oxx119.9076 (18)
Baii—Ba—Oxv93.03 (3)Oxvi—Ba—Oxxi119.908 (2)
Baii—Ba—Oxvi45.0800 (18)Oxvii—Ba—Oxviii64.92 (4)
Baii—Ba—Oxvii45.0800 (18)Oxvii—Ba—Oxix64.92 (4)
Baii—Ba—Oxviii93.03 (3)Oxvii—Ba—Oxx55.02 (4)
Baii—Ba—Oxix45.0800 (18)Oxvii—Ba—Oxxi119.908 (2)
Baii—Ba—Oxx86.97 (3)Oxviii—Ba—Oxix64.92 (4)
Baii—Ba—Oxxi134.9200 (18)Oxviii—Ba—Oxx90.160 (3)
Baiii—Ba—Baiv180.0Oxviii—Ba—Oxxi119.9076 (18)
Baiii—Ba—Bav90.0Oxix—Ba—Oxx119.9076 (18)
Baiii—Ba—Bavi90.0Oxix—Ba—Oxxi173.94 (5)
Baiii—Ba—Bi54.7356 (5)Oxx—Ba—Oxxi64.92 (4)
Baiii—Ba—Bivii54.7356 (5)Ba—Bi—Bai70.529 (2)
Baiii—Ba—Biviii125.2644 (5)Ba—Bi—Baiii70.5288 (10)
Baiii—Ba—Biix125.2644 (5)Ba—Bi—Bav70.5288 (10)
Baiii—Ba—Sb125.2644 (5)Ba—Bi—Baxxiii109.4712 (10)
Baiii—Ba—Sbx125.2644 (5)Ba—Bi—Baxxiv109.471 (2)
Baiii—Ba—Sbxi54.7356 (5)Ba—Bi—Baxxv109.4712 (10)
Baiii—Ba—Sbxii54.7356 (5)Ba—Bi—Baxxvi180.0
Baiii—Ba—O93.03 (3)Ba—Bi—O54.7356 (5)
Baiii—Ba—Oxiii45.0800 (18)Ba—Bi—Oxiii54.7356 (5)
Baiii—Ba—Oxiv45.0800 (14)Ba—Bi—Oxiv54.7356 (10)
Baiii—Ba—Ovii93.03 (3)Ba—Bi—Oxxv125.2644 (10)
Baiii—Ba—Oxv45.0800 (14)Ba—Bi—Oxxvii125.2644 (5)
Baiii—Ba—Oxvi45.0800 (18)Ba—Bi—Oxxviii125.2644 (5)
Baiii—Ba—Oxvii134.9200 (18)Bai—Bi—Baiii109.4712 (10)
Baiii—Ba—Oxviii134.9200 (14)Bai—Bi—Bav109.4712 (10)
Baiii—Ba—Oxix86.97 (3)Bai—Bi—Baxxiii70.5288 (10)
Baiii—Ba—Oxx134.9200 (14)Bai—Bi—Baxxiv180.0
Baiii—Ba—Oxxi86.97 (3)Bai—Bi—Baxxv70.5288 (10)
Baiv—Ba—Bav90.0Bai—Bi—Baxxvi109.471 (2)
Baiv—Ba—Bavi90.0Bai—Bi—O54.7356 (5)
Baiv—Ba—Bi125.2644 (5)Bai—Bi—Oxiii54.7356 (5)
Baiv—Ba—Bivii125.2644 (5)Bai—Bi—Oxiv125.2644 (10)
Baiv—Ba—Biviii54.7356 (5)Bai—Bi—Oxxv54.7356 (10)
Baiv—Ba—Biix54.7356 (5)Bai—Bi—Oxxvii125.2644 (5)
Baiv—Ba—Sb54.7356 (5)Bai—Bi—Oxxviii125.2644 (5)
Baiv—Ba—Sbx54.7356 (5)Baiii—Bi—Bav109.471 (2)
Baiv—Ba—Sbxi125.2644 (5)Baiii—Bi—Baxxiii70.529 (2)
Baiv—Ba—Sbxii125.2644 (5)Baiii—Bi—Baxxiv70.5288 (10)
Baiv—Ba—O86.97 (3)Baiii—Bi—Baxxv180.0
Baiv—Ba—Oxiii134.9200 (18)Baiii—Bi—Baxxvi109.4712 (10)
Baiv—Ba—Oxiv134.9200 (14)Baiii—Bi—O125.2644 (5)
Baiv—Ba—Ovii86.97 (3)Baiii—Bi—Oxiii54.7356 (5)
Baiv—Ba—Oxv134.9200 (14)Baiii—Bi—Oxiv54.7356 (10)
Baiv—Ba—Oxvi134.9200 (18)Baiii—Bi—Oxxv125.2644 (10)
Baiv—Ba—Oxvii45.0800 (18)Baiii—Bi—Oxxvii54.7356 (5)
Baiv—Ba—Oxviii45.0800 (14)Baiii—Bi—Oxxviii125.2644 (5)
Baiv—Ba—Oxix93.03 (3)Bav—Bi—Baxxiii180.0
Baiv—Ba—Oxx45.0800 (14)Bav—Bi—Baxxiv70.5288 (10)
Baiv—Ba—Oxxi93.03 (3)Bav—Bi—Baxxv70.529 (2)
Bav—Ba—Bavi180.0Bav—Bi—Baxxvi109.4712 (10)
Bav—Ba—Bi54.7356 (5)Bav—Bi—O54.7356 (5)
Bav—Ba—Bivii125.2644 (5)Bav—Bi—Oxiii125.2644 (5)
Bav—Ba—Biviii54.7356 (5)Bav—Bi—Oxiv54.7356 (10)
Bav—Ba—Biix125.2644 (5)Bav—Bi—Oxxv125.2644 (10)
Bav—Ba—Sb125.2644 (5)Bav—Bi—Oxxvii125.2644 (5)
Bav—Ba—Sbx54.7356 (5)Bav—Bi—Oxxviii54.7356 (5)
Bav—Ba—Sbxi125.2644 (5)Baxxiii—Bi—Baxxiv109.4712 (10)
Bav—Ba—Sbxii54.7356 (5)Baxxiii—Bi—Baxxv109.471 (2)
Bav—Ba—O45.0800 (18)Baxxiii—Bi—Baxxvi70.5288 (10)
Bav—Ba—Oxiii93.03 (3)Baxxiii—Bi—O125.2644 (5)
Bav—Ba—Oxiv45.0800 (14)Baxxiii—Bi—Oxiii54.7356 (5)
Bav—Ba—Ovii134.9200 (18)Baxxiii—Bi—Oxiv125.2644 (10)
Bav—Ba—Oxv134.9200 (14)Baxxiii—Bi—Oxxv54.7356 (10)
Bav—Ba—Oxvi86.97 (3)Baxxiii—Bi—Oxxvii54.7356 (5)
Bav—Ba—Oxvii93.03 (3)Baxxiii—Bi—Oxxviii125.2644 (5)
Bav—Ba—Oxviii45.0800 (14)Baxxiv—Bi—Baxxv109.4712 (10)
Bav—Ba—Oxix45.0800 (18)Baxxiv—Bi—Baxxvi70.529 (2)
Bav—Ba—Oxx134.9200 (14)Baxxiv—Bi—O125.2644 (5)
Bav—Ba—Oxxi134.9200 (18)Baxxiv—Bi—Oxiii125.2644 (5)
Bavi—Ba—Bi125.2644 (5)Baxxiv—Bi—Oxiv54.7356 (10)
Bavi—Ba—Bivii54.7356 (5)Baxxiv—Bi—Oxxv125.2644 (10)
Bavi—Ba—Biviii125.2644 (5)Baxxiv—Bi—Oxxvii54.7356 (5)
Bavi—Ba—Biix54.7356 (5)Baxxiv—Bi—Oxxviii54.7356 (5)
Bavi—Ba—Sb54.7356 (5)Baxxv—Bi—Baxxvi70.5288 (10)
Bavi—Ba—Sbx125.2644 (5)Baxxv—Bi—O54.7356 (5)
Bavi—Ba—Sbxi54.7356 (5)Baxxv—Bi—Oxiii125.2644 (5)
Bavi—Ba—Sbxii125.2644 (5)Baxxv—Bi—Oxiv125.2644 (10)
Bavi—Ba—O134.9200 (18)Baxxv—Bi—Oxxv54.7356 (10)
Bavi—Ba—Oxiii86.97 (3)Baxxv—Bi—Oxxvii125.2644 (5)
Bavi—Ba—Oxiv134.9200 (14)Baxxv—Bi—Oxxviii54.7356 (5)
Bavi—Ba—Ovii45.0800 (18)Baxxvi—Bi—O125.2644 (5)
Bavi—Ba—Oxv45.0800 (14)Baxxvi—Bi—Oxiii125.2644 (5)
Bavi—Ba—Oxvi93.03 (3)Baxxvi—Bi—Oxiv125.2644 (10)
Bavi—Ba—Oxvii86.97 (3)Baxxvi—Bi—Oxxv54.7356 (10)
Bavi—Ba—Oxviii134.9200 (14)Baxxvi—Bi—Oxxvii54.7356 (5)
Bavi—Ba—Oxix134.9200 (18)Baxxvi—Bi—Oxxviii54.7356 (5)
Bavi—Ba—Oxx45.0800 (14)O—Bi—Oxiii90.0
Bavi—Ba—Oxxi45.0800 (18)O—Bi—Oxiv90.0
Bi—Ba—Bivii109.4712 (10)O—Bi—Oxxv90.0
Bi—Ba—Biviii109.4712 (10)O—Bi—Oxxvii180.0
Bi—Ba—Biix109.471 (2)O—Bi—Oxxviii90.0
Bi—Ba—Sb180.0Oxiii—Bi—Oxiv90.0
Bi—Ba—Sbx70.5288 (10)Oxiii—Bi—Oxxv90.0
Bi—Ba—Sbxi70.5288 (10)Oxiii—Bi—Oxxvii90.0
Bi—Ba—Sbxii70.529 (2)Oxiii—Bi—Oxxviii180.0
Bi—Ba—O38.29 (3)Oxiv—Bi—Oxxv180.0
Bi—Ba—Oxiii38.29 (3)Oxiv—Bi—Oxxvii90.0
Bi—Ba—Oxiv38.29 (3)Oxiv—Bi—Oxxviii90.0
Bi—Ba—Ovii147.77 (3)Oxxv—Bi—Oxxvii90.0
Bi—Ba—Oxv88.251 (15)Oxxv—Bi—Oxxviii90.0
Bi—Ba—Oxvi88.251 (16)Oxxvii—Bi—Oxxviii90.0
Bi—Ba—Oxvii147.77 (3)Ba—Sb—Baii70.529 (2)
Bi—Ba—Oxviii88.251 (15)Ba—Sb—Baiv70.5288 (10)
Bi—Ba—Oxix88.251 (16)Ba—Sb—Bavi70.5288 (10)
Bi—Ba—Oxx147.77 (3)Ba—Sb—Baxxix109.4712 (10)
Bi—Ba—Oxxi88.251 (15)Ba—Sb—Baxxx109.471 (2)
Bivii—Ba—Biviii109.471 (2)Ba—Sb—Baxxxi109.4712 (10)
Bivii—Ba—Biix109.4712 (10)Ba—Sb—Baxxxii180.0
Bivii—Ba—Sb70.5288 (10)Ba—Sb—Ovii54.7356 (5)
Bivii—Ba—Sbx180.0Ba—Sb—Oxxxiii125.2644 (5)
Bivii—Ba—Sbxi70.529 (2)Ba—Sb—Oxvii54.7356 (5)
Bivii—Ba—Sbxii70.5288 (10)Ba—Sb—Oxxxiv125.2644 (5)
Bivii—Ba—O147.77 (3)Ba—Sb—Oxx54.7356 (10)
Bivii—Ba—Oxiii88.251 (16)Ba—Sb—Oxxxv125.2644 (10)
Bivii—Ba—Oxiv88.251 (15)Baii—Sb—Baiv109.4712 (10)
Bivii—Ba—Ovii38.29 (3)Baii—Sb—Bavi109.4712 (10)
Bivii—Ba—Oxv38.29 (3)Baii—Sb—Baxxix70.5288 (10)
Bivii—Ba—Oxvi38.29 (3)Baii—Sb—Baxxx180.0
Bivii—Ba—Oxvii88.251 (15)Baii—Sb—Baxxxi70.5288 (10)
Bivii—Ba—Oxviii147.77 (3)Baii—Sb—Baxxxii109.471 (2)
Bivii—Ba—Oxix88.251 (15)Baii—Sb—Ovii54.7356 (5)
Bivii—Ba—Oxx88.251 (15)Baii—Sb—Oxxxiii125.2644 (5)
Bivii—Ba—Oxxi88.251 (16)Baii—Sb—Oxvii54.7356 (5)
Biviii—Ba—Biix109.4712 (10)Baii—Sb—Oxxxiv125.2644 (5)
Biviii—Ba—Sb70.5288 (10)Baii—Sb—Oxx125.2644 (10)
Biviii—Ba—Sbx70.529 (2)Baii—Sb—Oxxxv54.7356 (10)
Biviii—Ba—Sbxi180.0Baiv—Sb—Bavi109.471 (2)
Biviii—Ba—Sbxii70.5288 (10)Baiv—Sb—Baxxix70.529 (2)
Biviii—Ba—O88.251 (16)Baiv—Sb—Baxxx70.5288 (10)
Biviii—Ba—Oxiii147.77 (3)Baiv—Sb—Baxxxi180.0
Biviii—Ba—Oxiv88.251 (15)Baiv—Sb—Baxxxii109.4712 (10)
Biviii—Ba—Ovii88.251 (15)Baiv—Sb—Ovii125.2644 (5)
Biviii—Ba—Oxv147.77 (3)Baiv—Sb—Oxxxiii54.7356 (5)
Biviii—Ba—Oxvi88.251 (15)Baiv—Sb—Oxvii54.7356 (5)
Biviii—Ba—Oxvii38.29 (3)Baiv—Sb—Oxxxiv125.2644 (5)
Biviii—Ba—Oxviii38.29 (3)Baiv—Sb—Oxx54.7356 (10)
Biviii—Ba—Oxix38.29 (3)Baiv—Sb—Oxxxv125.2644 (10)
Biviii—Ba—Oxx88.251 (15)Bavi—Sb—Baxxix180.0
Biviii—Ba—Oxxi147.77 (3)Bavi—Sb—Baxxx70.5288 (10)
Biix—Ba—Sb70.529 (2)Bavi—Sb—Baxxxi70.529 (2)
Biix—Ba—Sbx70.5288 (10)Bavi—Sb—Baxxxii109.4712 (10)
Biix—Ba—Sbxi70.5288 (10)Bavi—Sb—Ovii54.7356 (5)
Biix—Ba—Sbxii180.0Bavi—Sb—Oxxxiii125.2644 (5)
Biix—Ba—O88.251 (15)Bavi—Sb—Oxvii125.2644 (5)
Biix—Ba—Oxiii88.251 (15)Bavi—Sb—Oxxxiv54.7356 (5)
Biix—Ba—Oxiv147.77 (3)Bavi—Sb—Oxx54.7356 (10)
Biix—Ba—Ovii88.251 (16)Bavi—Sb—Oxxxv125.2644 (10)
Biix—Ba—Oxv88.251 (15)Baxxix—Sb—Baxxx109.4712 (10)
Biix—Ba—Oxvi147.77 (3)Baxxix—Sb—Baxxxi109.471 (2)
Biix—Ba—Oxvii88.251 (16)Baxxix—Sb—Baxxxii70.5288 (10)
Biix—Ba—Oxviii88.251 (15)Baxxix—Sb—Ovii125.2644 (5)
Biix—Ba—Oxix147.77 (3)Baxxix—Sb—Oxxxiii54.7356 (5)
Biix—Ba—Oxx38.29 (3)Baxxix—Sb—Oxvii54.7356 (5)
Biix—Ba—Oxxi38.29 (3)Baxxix—Sb—Oxxxiv125.2644 (5)
Sb—Ba—Sbx109.4712 (10)Baxxix—Sb—Oxx125.2644 (10)
Sb—Ba—Sbxi109.4712 (10)Baxxix—Sb—Oxxxv54.7356 (10)
Sb—Ba—Sbxii109.471 (2)Baxxx—Sb—Baxxxi109.4712 (10)
Sb—Ba—O141.71 (3)Baxxx—Sb—Baxxxii70.529 (2)
Sb—Ba—Oxiii141.71 (3)Baxxx—Sb—Ovii125.2644 (5)
Sb—Ba—Oxiv141.71 (3)Baxxx—Sb—Oxxxiii54.7356 (5)
Sb—Ba—Ovii32.24 (3)Baxxx—Sb—Oxvii125.2644 (5)
Sb—Ba—Oxv91.749 (15)Baxxx—Sb—Oxxxiv54.7356 (5)
Sb—Ba—Oxvi91.749 (16)Baxxx—Sb—Oxx54.7356 (10)
Sb—Ba—Oxvii32.24 (3)Baxxx—Sb—Oxxxv125.2644 (10)
Sb—Ba—Oxviii91.749 (15)Baxxxi—Sb—Baxxxii70.5288 (10)
Sb—Ba—Oxix91.749 (16)Baxxxi—Sb—Ovii54.7356 (5)
Sb—Ba—Oxx32.24 (3)Baxxxi—Sb—Oxxxiii125.2644 (5)
Sb—Ba—Oxxi91.749 (15)Baxxxi—Sb—Oxvii125.2644 (5)
Sbx—Ba—Sbxi109.471 (2)Baxxxi—Sb—Oxxxiv54.7356 (5)
Sbx—Ba—Sbxii109.4712 (10)Baxxxi—Sb—Oxx125.2644 (10)
Sbx—Ba—O32.24 (3)Baxxxi—Sb—Oxxxv54.7356 (10)
Sbx—Ba—Oxiii91.749 (16)Baxxxii—Sb—Ovii125.2644 (5)
Sbx—Ba—Oxiv91.749 (15)Baxxxii—Sb—Oxxxiii54.7356 (5)
Sbx—Ba—Ovii141.71 (3)Baxxxii—Sb—Oxvii125.2644 (5)
Sbx—Ba—Oxv141.71 (3)Baxxxii—Sb—Oxxxiv54.7356 (5)
Sbx—Ba—Oxvi141.71 (3)Baxxxii—Sb—Oxx125.2644 (10)
Sbx—Ba—Oxvii91.749 (15)Baxxxii—Sb—Oxxxv54.7356 (10)
Sbx—Ba—Oxviii32.24 (3)Ovii—Sb—Oxxxiii180.0
Sbx—Ba—Oxix91.749 (15)Ovii—Sb—Oxvii90.0
Sbx—Ba—Oxx91.749 (15)Ovii—Sb—Oxxxiv90.0
Sbx—Ba—Oxxi91.749 (16)Ovii—Sb—Oxx90.0
Sbxi—Ba—Sbxii109.4712 (10)Ovii—Sb—Oxxxv90.0
Sbxi—Ba—O91.749 (16)Oxxxiii—Sb—Oxvii90.0
Sbxi—Ba—Oxiii32.24 (3)Oxxxiii—Sb—Oxxxiv90.0
Sbxi—Ba—Oxiv91.749 (15)Oxxxiii—Sb—Oxx90.0
Sbxi—Ba—Ovii91.749 (15)Oxxxiii—Sb—Oxxxv90.0
Sbxi—Ba—Oxv32.24 (3)Oxvii—Sb—Oxxxiv180.0
Sbxi—Ba—Oxvi91.749 (15)Oxvii—Sb—Oxx90.0
Sbxi—Ba—Oxvii141.71 (3)Oxvii—Sb—Oxxxv90.0
Sbxi—Ba—Oxviii141.71 (3)Oxxxiv—Sb—Oxx90.0
Sbxi—Ba—Oxix141.71 (3)Oxxxiv—Sb—Oxxxv90.0
Sbxi—Ba—Oxx91.749 (15)Oxx—Sb—Oxxxv180.0
Sbxi—Ba—Oxxi32.24 (3)Ba—O—Bai89.840 (4)
Sbxii—Ba—O91.749 (15)Ba—O—Bav89.840 (4)
Sbxii—Ba—Oxiii91.749 (15)Ba—O—Baxxv173.94 (5)
Sbxii—Ba—Oxiv32.24 (3)Ba—O—Bi86.97 (3)
Sbxii—Ba—Ovii91.749 (16)Ba—O—Sbx93.03 (3)
Sbxii—Ba—Oxv91.749 (15)Bai—O—Bav173.94 (5)
Sbxii—Ba—Oxvi32.24 (3)Bai—O—Baxxv89.840 (4)
Sbxii—Ba—Oxvii91.749 (16)Bai—O—Bi86.97 (3)
Sbxii—Ba—Oxviii91.749 (15)Bai—O—Sbx93.03 (3)
Sbxii—Ba—Oxix32.24 (3)Bav—O—Baxxv89.840 (4)
Sbxii—Ba—Oxx141.71 (3)Bav—O—Bi86.97 (3)
Sbxii—Ba—Oxxi141.71 (3)Bav—O—Sbx93.03 (3)
O—Ba—Oxiii64.92 (4)Baxxv—O—Bi86.97 (3)
O—Ba—Oxiv64.92 (4)Baxxv—O—Sbx93.03 (3)
O—Ba—Ovii173.94 (5)Bi—O—Sbx180.0
O—Ba—Oxv119.9076 (18)
Symmetry codes: (i) x, y, z; (ii) x, y, z+1; (iii) z, x, y; (iv) z+1, x, y; (v) y, z, x; (vi) y, z+1, x; (vii) x, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x+1/2, y+1/2, z; (x) x, y1/2, z1/2; (xi) x1/2, y, z1/2; (xii) x1/2, y1/2, z; (xiii) z, x, y; (xiv) y, z, x; (xv) y, z+1/2, x+1/2; (xvi) z, x+1/2, y+1/2; (xvii) z+1/2, x, y+1/2; (xviii) y+1/2, z, x+1/2; (xix) x+1/2, y, z+1/2; (xx) y+1/2, z+1/2, x; (xxi) x+1/2, y+1/2, z; (xxii) z+1/2, x+1/2, y; (xxiii) z, x, y; (xxiv) y, z, x; (xxv) y, z, x; (xxvi) x, y, z; (xxvii) x, y, z; (xxviii) z, x, y; (xxix) z+1, x, y+1; (xxx) y+1, z+1, x; (xxxi) y, z+1, x+1; (xxxii) x+1, y+1, z+1; (xxxiii) x+1, y+1/2, z+1/2; (xxxiv) z+1/2, x+1, y+1/2; (xxxv) y+1/2, z+1/2, x+1.

Experimental details

(BABIO3_4K_phase_1)(BABIO3_200K_phase_1)(BABIO3_498K_phase_1)(BABIO3_893K_phase_1)
Crystal data
Chemical formulaBaBiO3BaBiO3BaBiO3BaBiO3
Mr394.31394.31394.31394.31
Crystal system, space groupMonoclinic, P21/nMonoclinic, I2/mTrigonal, R3Cubic, Fm3m
Temperature (K)4200498893
a, b, c (Å)6.17410 (7), 6.12484 (7), 8.65220 (9)6.18505 (7), 6.13219 (7), 8.65846 (10)6.17944 (13), 6.17944, 15.0393 (3)8.77586 (15), 8.77586, 8.77586
α, β, γ (°)90, 90.2691 (6), 9090, 90.2288 (6), 9090, 90, 12090, 90, 90
V3)327.18 (1)328.40 (1)497.34 (3)675.88 (4)
Z4468
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å?, λ = ? Å
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
Diffractometer????
Specimen mounting????
Data collection mode????
Scan method????
2θ values (°)2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?
Refinement
R factors and goodness of fitRp = 0.051, Rwp = 0.057, Rexp = 0.029, R(F2) = 0.10941, χ2 = 8.762Rp = 0.051, Rwp = 0.057, Rexp = 0.042, R(F2) = 0.13819, χ2 = 4.162Rp = 0.087, Rwp = 0.100, Rexp = 0.111, R(F2) = 0.14504, χ2 = 1.664Rp = 0.092, Rwp = 0.100, Rexp = 0.109, R(F2) = 0.11218, χ2 = 1.690
No. of data points4404440444044404
No. of parameters63503427


(BA2BISBO6_4K_phase_1)(BA2BISBO6_325K_phase_1)(BA2BISBO6_570K_phase_1)
Crystal data
Chemical formulaBa2BiO6SbBa2BiO6SbBa2BiO6Sb
Mr701.38701.38701.38
Crystal system, space groupMonoclinic, I2/mTrigonal, R3Cubic, Fm3m
Temperature (K)4325570
a, b, c (Å)6.06777 (12), 6.01862 (11), 8.50818 (16)6.05716 (8), 6.05716, 14.7813 (2)8.5793 (2), 8.57934, 8.57934
α, β, γ (°)90, 90.2161 (10), 9090, 90, 12090, 90, 90
V3)310.71 (2)469.66 (2)631.48 (5)
Z234
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
Diffractometer???
Specimen mounting???
Data collection mode???
Scan method???
2θ values (°)2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?
Refinement
R factors and goodness of fitRp = 0.048, Rwp = 0.056, Rexp = 0.034, R(F2) = 0.09490, χ2 = 5.856Rp = 0.040, Rwp = 0.050, Rexp = 0.036, R(F2) = 0.12803, χ2 = 4.121Rp = 0.079, Rwp = 0.108, Rexp = 0.129, R(F2) = 0.12121, χ2 = 1.346
No. of data points440444044404
No. of parameters443527

Computer programs: GSAS.

 

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