Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106018842/ws5040sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768106018842/ws5040Isup2.hkl |
BaBiO3 | β = 90.2691 (6)° |
Mr = 394.31 | V = 327.18 (1) Å3 |
Monoclinic, P21/n | Z = 4 |
a = 6.17410 (7) Å | ? radiation, λ = ? Å |
b = 6.12484 (7) Å | T = 4 K |
c = 8.65220 (9) Å | ?, ? × ? × ? mm |
Least-squares matrix: full | Excluded region(s): Excluded features attributed to V and stainless steel frame |
Rp = 0.051 | Profile 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Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1642 #2 (bet-0) = 0.028600 #3 (bet-1) = 0.008372 #4 (sig-0) = 0.0 #5 (sig-1) = 509.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 16.02 #9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 = 0.057 | 63 parameters |
Rexp = 0.029 | 0 restraints |
R(F2) = 0.10941 | (Δ/σ)max = 0.06 |
χ2 = 8.762 | Background 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 |
BaBiO3 | β = 90.2691 (6)° |
Mr = 394.31 | V = 327.18 (1) Å3 |
Monoclinic, P21/n | Z = 4 |
a = 6.17410 (7) Å | ? radiation, λ = ? Å |
b = 6.12484 (7) Å | T = 4 K |
c = 8.65220 (9) Å | ?, ? × ? × ? mm |
Rp = 0.051 | χ2 = 8.762 |
Rwp = 0.057 | 4404 data points |
Rexp = 0.029 | 63 parameters |
R(F2) = 0.10941 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
Ba | 0.5045 (3) | −0.0130 (4) | 0.2493 (3) | 0.0037 (3)* | |
Bi3 | 0.0 | 0.0 | 0.0 | 0.0049 (4)* | |
Bi5 | 0.0 | 0.0 | 0.5 | 0.0072 (4)* | |
O1 | 0.0689 (2) | 0.0068 (4) | 0.2613 (2) | 0.00984 | |
O2 | 0.2465 (3) | 0.2735 (4) | −0.0365 (3) | 0.01261 | |
O3 | 0.2778 (3) | 0.7584 (4) | −0.0371 (3) | 0.01176 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0096 (8) | 0.0091 (10) | 0.0108 (9) | −0.0010 (11) | −0.0009 (8) | 0.0010 (18) |
O2 | 0.0132 (13) | 0.0101 (18) | 0.015 (2) | 0.0019 (13) | −0.0031 (10) | −0.0004 (12) |
O3 | 0.0112 (12) | 0.016 (2) | 0.008 (2) | 0.0048 (13) | 0.0001 (10) | 0.0017 (12) |
Ba—Bai | 4.388 (3) | Bi3—O2 | 2.286 (2) |
Ba—Baii | 4.388 (3) | Bi3—O2xii | 2.286 (2) |
Ba—Baiii | 4.309 (3) | Bi3—O3ix | 2.2887 (19) |
Ba—Baiv | 4.309 (3) | Bi3—O3xv | 2.2887 (19) |
Ba—Bav | 4.316 (4) | Bi5—Baxi | 3.743 (2) |
Ba—Bavi | 4.343 (4) | Bi5—Ba | 3.8049 (19) |
Ba—Bi3 | 3.781 (2) | Bi5—Bai | 3.811 (2) |
Ba—Bi3vii | 3.7523 (19) | Bi5—Baii | 3.681 (2) |
Ba—Bi3i | 3.689 (2) | Bi5—Baxvi | 3.8049 (19) |
Ba—Bi3ii | 3.818 (2) | Bi5—Bavi | 3.743 (2) |
Ba—Bi5 | 3.8049 (19) | Bi5—Baxvii | 3.681 (2) |
Ba—Bi5vii | 3.743 (2) | Bi5—Baxviii | 3.811 (2) |
Ba—Bi5i | 3.681 (2) | Bi5—O1 | 2.1111 (17) |
Ba—Bi5ii | 3.811 (2) | Bi5—O1xvi | 2.1111 (17) |
Ba—O1 | 2.694 (2) | Bi5—O2i | 2.114 (2) |
Ba—O1vii | 3.488 (2) | Bi5—O2xviii | 2.114 (2) |
Ba—O1i | 2.977 (3) | Bi5—O3i | 2.118 (2) |
Ba—O1ii | 3.217 (3) | Bi5—O3xviii | 2.118 (2) |
Ba—O2 | 3.420 (3) | O1—Baxi | 3.488 (2) |
Ba—O2i | 3.213 (3) | O1—Ba | 2.694 (2) |
Ba—O2v | 2.886 (4) | O1—Bai | 3.217 (3) |
Ba—O2viii | 2.791 (3) | O1—Baii | 2.977 (3) |
Ba—O3ix | 3.166 (3) | O1—Bi3 | 2.2989 (17) |
Ba—O3i | 3.470 (3) | O1—Bi5 | 2.1111 (17) |
Ba—O3x | 2.762 (3) | O2—Ba | 3.420 (3) |
Ba—O3viii | 2.915 (3) | O2—Baii | 3.213 (3) |
Bi3—Baxi | 3.7523 (19) | O2—Bav | 2.886 (4) |
Bi3—Ba | 3.781 (2) | O2—Baxiv | 2.791 (3) |
Bi3—Bai | 3.818 (2) | O2—Bi3 | 2.286 (2) |
Bi3—Baii | 3.689 (2) | O2—Bi5ii | 2.114 (2) |
Bi3—Baxii | 3.781 (2) | O3—Baxix | 3.166 (3) |
Bi3—Bav | 3.7523 (19) | O3—Baii | 3.470 (3) |
Bi3—Baxiii | 3.689 (2) | O3—Bax | 2.762 (3) |
Bi3—Baxiv | 3.818 (2) | O3—Baxiv | 2.915 (3) |
Bi3—O1 | 2.2989 (17) | O3—Bi3xix | 2.2887 (19) |
Bi3—O1xii | 2.2989 (17) | O3—Bi5ii | 2.118 (2) |
Bai—Ba—Baii | 88.53 (6) | Baxi—Bi3—Baxiii | 109.23 (4) |
Bai—Ba—Baiii | 90.4491 (15) | Baxi—Bi3—Baxiv | 110.61 (4) |
Bai—Ba—Baiv | 178.92 (7) | Baxi—Bi3—O1 | 65.35 (5) |
Bai—Ba—Bav | 91.31 (8) | Baxi—Bi3—O1xii | 114.65 (5) |
Bai—Ba—Bavi | 90.58 (8) | Baxi—Bi3—O2 | 129.79 (7) |
Bai—Ba—Bi3 | 55.13 (5) | Baxi—Bi3—O2xii | 50.21 (7) |
Bai—Ba—Bi3vii | 127.04 (6) | Baxi—Bi3—O3ix | 132.88 (7) |
Bai—Ba—Bi3i | 55.01 (3) | Baxi—Bi3—O3xv | 47.12 (7) |
Bai—Ba—Bi3ii | 124.44 (7) | Ba—Bi3—Bai | 70.53 (4) |
Bai—Ba—Bi5 | 54.88 (5) | Ba—Bi3—Baii | 71.93 (4) |
Bai—Ba—Bi5vii | 126.62 (7) | Ba—Bi3—Baxii | 180.0 |
Bai—Ba—Bi5i | 55.44 (3) | Ba—Bi3—Bav | 69.91 (6) |
Bai—Ba—Bi5ii | 125.02 (7) | Ba—Bi3—Baxiii | 108.07 (4) |
Bai—Ba—O1 | 46.87 (7) | Ba—Bi3—Baxiv | 109.47 (4) |
Bai—Ba—O1i | 37.03 (3) | Ba—Bi3—O1 | 44.86 (4) |
Bai—Ba—O2v | 89.98 (6) | Ba—Bi3—O1xii | 135.14 (4) |
Bai—Ba—O2xx | 138.22 (11) | Ba—Bi3—O2 | 63.08 (6) |
Bai—Ba—O3x | 138.30 (11) | Ba—Bi3—O2xii | 116.92 (6) |
Bai—Ba—O3xx | 92.90 (6) | Ba—Bi3—O3ix | 56.68 (7) |
Baii—Ba—Baiii | 178.92 (7) | Ba—Bi3—O3xv | 123.32 (7) |
Baii—Ba—Baiv | 90.4491 (15) | Bai—Bi3—Baii | 109.34 (6) |
Baii—Ba—Bav | 88.37 (8) | Bai—Bi3—Baxii | 109.47 (4) |
Baii—Ba—Bavi | 87.65 (8) | Bai—Bi3—Bav | 110.61 (4) |
Baii—Ba—Bi3 | 53.06 (5) | Bai—Bi3—Baxiii | 70.66 (6) |
Baii—Ba—Bi3vii | 124.95 (6) | Bai—Bi3—Baxiv | 180.0 |
Baii—Ba—Bi3i | 123.74 (7) | Bai—Bi3—O1 | 57.18 (6) |
Baii—Ba—Bi3ii | 54.33 (3) | Bai—Bi3—O1xii | 122.82 (6) |
Baii—Ba—Bi5 | 52.82 (5) | Bai—Bi3—O2 | 133.48 (6) |
Baii—Ba—Bi5vii | 124.53 (6) | Bai—Bi3—O2xii | 46.52 (6) |
Baii—Ba—Bi5i | 124.33 (7) | Bai—Bi3—O3ix | 63.59 (7) |
Baii—Ba—Bi5ii | 54.76 (3) | Bai—Bi3—O3xv | 116.41 (7) |
Baii—Ba—O1 | 41.72 (6) | Baii—Bi3—Baxii | 108.07 (4) |
Baii—Ba—O1i | 125.50 (7) | Baii—Bi3—Bav | 109.23 (4) |
Baii—Ba—O2v | 140.51 (11) | Baii—Bi3—Baxiii | 180.0 |
Baii—Ba—O2xx | 90.71 (7) | Baii—Bi3—Baxiv | 70.66 (6) |
Baii—Ba—O3x | 87.65 (6) | Baii—Bi3—O1 | 53.75 (6) |
Baii—Ba—O3xx | 140.41 (10) | Baii—Bi3—O1xii | 126.25 (6) |
Baiii—Ba—Baiv | 90.57 (7) | Baii—Bi3—O2 | 59.70 (8) |
Baiii—Ba—Bav | 92.00 (8) | Baii—Bi3—O2xii | 120.30 (8) |
Baiii—Ba—Bavi | 92.02 (8) | Baii—Bi3—O3ix | 127.80 (6) |
Baiii—Ba—Bi3 | 126.47 (7) | Baii—Bi3—O3xv | 52.20 (6) |
Baiii—Ba—Bi3vii | 56.03 (5) | Baxii—Bi3—Bav | 110.09 (6) |
Baiii—Ba—Bi3i | 55.30 (3) | Baxii—Bi3—Baxiii | 71.93 (4) |
Baiii—Ba—Bi3ii | 126.15 (8) | Baxii—Bi3—Baxiv | 70.53 (4) |
Baiii—Ba—Bi5 | 126.22 (6) | Baxii—Bi3—O1 | 135.14 (4) |
Baiii—Ba—Bi5vii | 55.96 (5) | Baxii—Bi3—O1xii | 44.86 (4) |
Baiii—Ba—Bi5i | 55.19 (3) | Baxii—Bi3—O2 | 116.92 (6) |
Baiii—Ba—Bi5ii | 126.21 (7) | Baxii—Bi3—O2xii | 63.08 (6) |
Baiii—Ba—O1 | 137.24 (7) | Baxii—Bi3—O3ix | 123.32 (7) |
Baiii—Ba—O1i | 53.49 (3) | Baxii—Bi3—O3xv | 56.68 (7) |
Baiii—Ba—O2v | 39.81 (6) | Bav—Bi3—Baxiii | 70.77 (4) |
Baiii—Ba—O2xx | 89.82 (9) | Bav—Bi3—Baxiv | 69.39 (4) |
Baiii—Ba—O3x | 93.35 (8) | Bav—Bi3—O1 | 114.65 (5) |
Baiii—Ba—O3xx | 39.31 (6) | Bav—Bi3—O1xii | 65.35 (5) |
Baiv—Ba—Bav | 89.00 (8) | Bav—Bi3—O2 | 50.21 (7) |
Baiv—Ba—Bavi | 89.04 (8) | Bav—Bi3—O2xii | 129.79 (7) |
Baiv—Ba—Bi3 | 124.37 (6) | Bav—Bi3—O3ix | 47.12 (7) |
Baiv—Ba—Bi3vii | 53.92 (5) | Bav—Bi3—O3xv | 132.88 (7) |
Baiv—Ba—Bi3i | 125.46 (8) | Baxiii—Bi3—Baxiv | 109.34 (6) |
Baiv—Ba—Bi3ii | 54.59 (3) | Baviii—Bi3—O1 | 126.25 (6) |
Baiv—Ba—Bi5 | 124.14 (6) | Baviii—Bi3—O1xii | 53.75 (6) |
Baiv—Ba—Bi5vii | 53.85 (5) | Baviii—Bi3—O2 | 120.30 (8) |
Baiv—Ba—Bi5i | 125.52 (7) | Baviii—Bi3—O2xii | 59.70 (8) |
Baiv—Ba—Bi5ii | 54.48 (3) | Baviii—Bi3—O3ix | 52.20 (6) |
Baiv—Ba—O1 | 132.08 (7) | Baviii—Bi3—O3xv | 127.80 (6) |
Baiv—Ba—O1i | 144.01 (7) | Baxxi—Bi3—O1 | 122.82 (6) |
Baiv—Ba—O2v | 91.03 (8) | Baxxi—Bi3—O1xii | 57.18 (6) |
Baiv—Ba—O2xx | 41.44 (6) | Baxxi—Bi3—O2 | 46.52 (6) |
Baiv—Ba—O3x | 41.95 (6) | Baxxi—Bi3—O2xii | 133.48 (6) |
Baiv—Ba—O3xx | 87.68 (9) | Baxxi—Bi3—O3ix | 116.41 (7) |
Bav—Ba—Bavi | 175.55 (12) | Baxxi—Bi3—O3xv | 63.59 (7) |
Bav—Ba—Bi3 | 54.73 (4) | O1—Bi3—O1xii | 179.972 |
Bav—Ba—Bi3vii | 55.35 (4) | O1—Bi3—O2 | 90.13 (8) |
Bav—Ba—Bi3i | 128.13 (9) | O1—Bi3—O2xii | 89.87 (8) |
Bav—Ba—Bi3ii | 122.51 (8) | O1—Bi3—O3ix | 90.82 (8) |
Bav—Ba—Bi5 | 124.22 (7) | O1—Bi3—O3xv | 89.18 (8) |
Bav—Ba—Bi5vii | 125.80 (7) | O1xii—Bi3—O2 | 89.87 (8) |
Bav—Ba—Bi5i | 56.24 (5) | O1xii—Bi3—O2xii | 90.13 (8) |
Bav—Ba—Bi5ii | 53.43 (5) | O1xii—Bi3—O3ix | 89.18 (8) |
Bav—Ba—O1 | 91.66 (7) | O1xii—Bi3—O3xv | 90.82 (8) |
Bav—Ba—O1i | 90.26 (9) | O2—Bi3—O2xii | 180.0 |
Bav—Ba—O2v | 52.21 (6) | O2—Bi3—O3ix | 87.41 (9) |
Bav—Ba—O2xx | 130.43 (10) | O2—Bi3—O3xv | 92.59 (9) |
Bav—Ba—O3x | 47.09 (6) | O2xii—Bi3—O3ix | 92.59 (9) |
Bav—Ba—O3xx | 131.10 (9) | O2xii—Bi3—O3xv | 87.41 (9) |
Bavi—Ba—Bi3 | 123.70 (7) | O3ix—Bi3—O3xv | 180.0 |
Bavi—Ba—Bi3vii | 125.99 (7) | Baxi—Bi5—Ba | 109.76 (6) |
Bavi—Ba—Bi3i | 56.06 (5) | Baxi—Bi5—Bai | 69.56 (4) |
Bavi—Ba—Bi3ii | 53.27 (5) | Baxi—Bi5—Baii | 70.96 (4) |
Bavi—Ba—Bi5 | 54.21 (4) | Baxi—Bi5—Baxvi | 70.24 (6) |
Bavi—Ba—Bi5vii | 55.55 (4) | Baxi—Bi5—Bavi | 180.0 |
Bavi—Ba—Bi5i | 127.95 (9) | Baxi—Bi5—Baxvii | 109.04 (4) |
Bavi—Ba—Bi5ii | 122.36 (8) | Baxi—Bi5—Baxviii | 110.44 (4) |
Bavi—Ba—O1 | 86.70 (6) | Baxi—Bi5—O1 | 66.51 (5) |
Bavi—Ba—O1i | 93.67 (9) | Baxi—Bi5—O1xvi | 113.49 (5) |
Bavi—Ba—O2v | 131.82 (11) | Baxi—Bi5—O2i | 132.48 (8) |
Bavi—Ba—O2xx | 47.67 (7) | Baxi—Bi5—O2xxii | 47.52 (8) |
Bavi—Ba—O3x | 130.68 (11) | Baxi—Bi5—O3i | 129.11 (7) |
Bavi—Ba—O3xx | 52.78 (6) | Baxi—Bi5—O3xxii | 50.89 (7) |
Bi3—Ba—Bi3vii | 110.09 (6) | Ba—Bi5—Bai | 70.36 (4) |
Bi3—Ba—Bi3i | 110.12 (5) | Ba—Bi5—Baii | 71.74 (4) |
Bi3—Ba—Bi3ii | 107.38 (5) | Ba—Bi5—Baxvi | 179.9802 |
Bi3—Ba—Bi5 | 69.54 (3) | Ba—Bi5—Bavi | 70.24 (6) |
Bi3—Ba—Bi5vii | 177.50 (7) | Ba—Bi5—Baxvii | 108.26 (4) |
Bi3—Ba—Bi5i | 71.27 (4) | Ba—Bi5—Baxviii | 109.64 (4) |
Bi3—Ba—Bi5ii | 69.89 (4) | Ba—Bi5—O1 | 43.38 (5) |
Bi3—Ba—O1 | 37.01 (4) | Ba—Bi5—O1xvi | 136.62 (5) |
Bi3—Ba—O1i | 83.02 (6) | Ba—Bi5—O2i | 57.59 (7) |
Bi3—Ba—O2v | 95.04 (7) | Ba—Bi5—O2xxii | 122.41 (7) |
Bi3—Ba—O2xx | 143.58 (9) | Ba—Bi5—O3i | 64.57 (6) |
Bi3—Ba—O3x | 90.65 (7) | Ba—Bi5—O3xxii | 115.43 (6) |
Bi3—Ba—O3xx | 147.72 (9) | Bai—Bi5—Baii | 109.67 (6) |
Bi3vii—Ba—Bi3i | 111.31 (5) | Bai—Bi5—Baxvi | 109.64 (4) |
Bi3vii—Ba—Bi3ii | 108.50 (5) | Bai—Bi5—Bavi | 110.44 (4) |
Bi3vii—Ba—Bi5 | 177.57 (7) | Bai—Bi5—Baxvii | 70.33 (6) |
Bi3vii—Ba—Bi5vii | 70.50 (3) | Bai—Bi5—Baxviii | 180.0 |
Bi3vii—Ba—Bi5i | 71.60 (4) | Bai—Bi5—O1 | 57.56 (6) |
Bi3vii—Ba—Bi5ii | 70.19 (4) | Bai—Bi5—O1xvi | 122.44 (6) |
Bi3vii—Ba—O1 | 146.92 (8) | Bai—Bi5—O2i | 63.07 (7) |
Bi3vii—Ba—O1i | 97.34 (6) | Bai—Bi5—O2xxii | 116.93 (7) |
Bi3vii—Ba—O2v | 37.50 (4) | Bai—Bi5—O3i | 134.81 (7) |
Bi3vii—Ba—O2xx | 86.28 (6) | Bai—Bi5—O3xxii | 45.19 (7) |
Bi3vii—Ba—O3x | 37.38 (4) | Baii—Bi5—Baxvi | 108.26 (4) |
Bi3vii—Ba—O3xx | 84.51 (6) | Baii—Bi5—Bavi | 109.04 (4) |
Bi3i—Ba—Bi3ii | 109.34 (6) | Baii—Bi5—Baxvii | 180.0 |
Bi3i—Ba—Bi5 | 70.92 (4) | Baii—Bi5—Baxviii | 70.33 (6) |
Bi3i—Ba—Bi5vii | 71.61 (4) | Baii—Bi5—O1 | 53.97 (6) |
Bi3i—Ba—Bi5i | 71.89 (4) | Baii—Bi5—O1xvi | 126.03 (6) |
Bi3i—Ba—Bi5ii | 178.22 (6) | Baii—Bi5—O2i | 128.52 (8) |
Bi3i—Ba—O1 | 90.20 (6) | Baii—Bi5—O2xxii | 51.48 (8) |
Bi3i—Ba—O1i | 38.51 (5) | Baii—Bi5—O3i | 59.09 (7) |
Bi3i—Ba—O2v | 86.18 (8) | Baii—Bi5—O3xxii | 120.91 (7) |
Bi3i—Ba—O2xx | 92.28 (8) | Baxvi—Bi5—Bavi | 109.76 (6) |
Bi3i—Ba—O3x | 148.45 (7) | Baxvi—Bi5—Baxvii | 71.74 (4) |
Bi3i—Ba—O3xx | 38.35 (5) | Baxvi—Bi5—Baxviii | 70.36 (4) |
Bi3ii—Ba—Bi5 | 69.56 (4) | Baxvi—Bi5—O1 | 136.62 (5) |
Bi3ii—Ba—Bi5vii | 70.20 (4) | Baxvi—Bi5—O1xvi | 43.38 (5) |
Bi3ii—Ba—Bi5i | 178.51 (7) | Baxvi—Bi5—O2i | 122.41 (7) |
Bi3ii—Ba—Bi5ii | 69.09 (4) | Baxvi—Bi5—O2xxii | 57.59 (7) |
Bi3ii—Ba—O1 | 86.05 (6) | Baxvi—Bi5—O3i | 115.43 (6) |
Bi3ii—Ba—O1i | 145.97 (9) | Baxvi—Bi5—O3xxii | 64.57 (6) |
Bi3ii—Ba—O2v | 145.37 (7) | Bavi—Bi5—Baxvii | 70.96 (4) |
Bi3ii—Ba—O2xx | 36.46 (5) | Bavi—Bi5—Baxviii | 69.56 (4) |
Bi3ii—Ba—O3x | 85.30 (7) | Bavi—Bi5—O1 | 113.49 (5) |
Bi3ii—Ba—O3xx | 94.00 (8) | Bavi—Bi5—O1xvi | 66.51 (5) |
Bi5—Ba—Bi5vii | 109.76 (6) | Bavi—Bi5—O2i | 47.52 (8) |
Bi5—Ba—Bi5i | 110.31 (5) | Bavi—Bi5—O2xxii | 132.48 (8) |
Bi5—Ba—Bi5ii | 107.56 (5) | Bavi—Bi5—O3i | 50.89 (7) |
Bi5—Ba—O1 | 32.56 (4) | Bavi—Bi5—O3xxii | 129.11 (7) |
Bi5—Ba—O1i | 85.02 (6) | Baxvii—Bi5—Baxviii | 109.67 (6) |
Bi5—Ba—O2v | 144.62 (8) | Baxxiii—Bi5—O1 | 126.03 (6) |
Bi5—Ba—O2xx | 92.72 (7) | Baxxiii—Bi5—O1xvi | 53.97 (6) |
Bi5—Ba—O3x | 140.30 (8) | Baxxiii—Bi5—O2i | 51.48 (8) |
Bi5—Ba—O3xx | 97.01 (7) | Baxxiii—Bi5—O2xxii | 128.52 (8) |
Bi5vii—Ba—Bi5i | 111.14 (5) | Baxxiii—Bi5—O3i | 120.91 (7) |
Bi5vii—Ba—Bi5ii | 108.32 (5) | Baxxiii—Bi5—O3xxii | 59.09 (7) |
Bi5vii—Ba—O1 | 142.17 (7) | Baxxii—Bi5—O1 | 122.44 (6) |
Bi5vii—Ba—O1i | 99.36 (7) | Baxxii—Bi5—O1xvi | 57.56 (6) |
Bi5vii—Ba—O2v | 86.84 (6) | Baxxii—Bi5—O2i | 116.93 (7) |
Bi5vii—Ba—O2xx | 33.96 (5) | Baxxii—Bi5—O2xxii | 63.07 (7) |
Bi5vii—Ba—O3x | 88.51 (6) | Baxxii—Bi5—O3i | 45.19 (7) |
Bi5vii—Ba—O3xx | 34.33 (5) | Baxxii—Bi5—O3xxii | 134.81 (7) |
Bi5i—Ba—Bi5ii | 109.67 (6) | O1—Bi5—O1xvi | 180.0 |
Bi5i—Ba—O1 | 93.12 (6) | O1—Bi5—O2i | 90.38 (9) |
Bi5i—Ba—O1i | 34.99 (4) | O1—Bi5—O2xxii | 89.62 (9) |
Bi5i—Ba—O2v | 34.98 (5) | O1—Bi5—O3i | 90.00 (8) |
Bi5i—Ba—O2xx | 144.81 (8) | O1—Bi5—O3xxii | 90.00 (8) |
Bi5i—Ba—O3x | 94.04 (8) | O1xvi—Bi5—O2i | 89.62 (9) |
Bi5i—Ba—O3xx | 87.49 (7) | O1xvi—Bi5—O2xxii | 90.38 (9) |
Bi5ii—Ba—O1 | 88.87 (6) | O1xvi—Bi5—O3i | 90.00 (8) |
Bi5ii—Ba—O1i | 142.79 (9) | O1xvi—Bi5—O3xxii | 90.00 (8) |
Bi5ii—Ba—O2v | 95.60 (7) | O2i—Bi5—O2xxii | 179.9657 |
Bi5ii—Ba—O2xx | 86.85 (8) | O2i—Bi5—O3i | 89.37 (10) |
Bi5ii—Ba—O3x | 32.96 (5) | O2i—Bi5—O3xxii | 90.63 (10) |
Bi5ii—Ba—O3xx | 141.89 (8) | O2xxii—Bi5—O3i | 90.63 (10) |
O1—Ba—O1i | 83.90 (7) | O2xxii—Bi5—O3xxii | 89.37 (10) |
O1—Ba—O2v | 125.77 (9) | O3i—Bi5—O3xxii | 180.0 |
O1—Ba—O2xx | 118.81 (9) | Ba—O1—Baii | 101.25 (8) |
O1—Ba—O3x | 119.30 (8) | Ba—O1—Bi3 | 98.13 (6) |
O1—Ba—O3xx | 125.00 (8) | Ba—O1—Bi5 | 104.05 (7) |
O1i—Ba—O2v | 61.02 (7) | Baii—O1—Bi3 | 87.73 (8) |
O1i—Ba—O2xx | 128.33 (11) | Baii—O1—Bi5 | 91.04 (8) |
O1i—Ba—O3x | 127.71 (10) | Bi3—O1—Bi5 | 157.59 (7) |
O1i—Ba—O3xx | 66.26 (7) | Bav—O2—Baxiv | 98.76 (8) |
O2v—Ba—O2xx | 115.40 (7) | Bav—O2—Bi3 | 92.29 (9) |
O2v—Ba—O3x | 68.02 (8) | Bav—O2—Bi5ii | 93.54 (8) |
O2v—Ba—O3xx | 79.08 (7) | Baxxi—O2—Bi3 | 97.02 (8) |
O2xx—Ba—O3x | 83.34 (7) | Baxxi—O2—Bi5ii | 98.53 (10) |
O2xx—Ba—O3xx | 62.83 (9) | Bi3—O2—Bi5ii | 162.36 (13) |
O3x—Ba—O3xx | 115.49 (7) | Bax—O3—Baxiv | 98.73 (8) |
Baxi—Bi3—Ba | 110.09 (6) | Bax—O3—Bi3xix | 95.50 (8) |
Baxi—Bi3—Bai | 69.39 (4) | Bax—O3—Bi5ii | 101.85 (8) |
Baxi—Bi3—Baii | 70.77 (4) | Baxxi—O3—Bi3xix | 89.46 (7) |
Baxi—Bi3—Baxii | 69.91 (6) | Baxxi—O3—Bi5ii | 94.78 (9) |
Baxi—Bi3—Bav | 179.9802 | Bi3xix—O3—Bi5ii | 161.27 (12) |
Symmetry codes: (i) −x+1/2, y−1/2, −z+1/2; (ii) −x+1/2, y+1/2, −z+1/2; (iii) −x+3/2, y−1/2, −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, y−1, z; (x) −x+1, −y+1, −z; (xi) x−1, y, z; (xii) −x, −y, −z; (xiii) x−1/2, −y−1/2, z−1/2; (xiv) x−1/2, −y+1/2, z−1/2; (xv) −x, −y+1, −z; (xvi) −x, −y, −z+1; (xvii) x−1/2, −y−1/2, z+1/2; (xviii) x−1/2, −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 | β = 90.2288 (6)° |
Mr = 394.31 | V = 328.40 (1) Å3 |
Monoclinic, I2/m | Z = 4 |
a = 6.18505 (7) Å | ? radiation, λ = ? Å |
b = 6.13219 (7) Å | T = 200 K |
c = 8.65846 (10) Å | ?, ? × ? × ? mm |
Least-squares matrix: full | Excluded region(s): Excluded features attributed to V and stainless steel frame |
Rp = 0.051 | Profile 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 = 0.057 | 50 parameters |
Rexp = 0.042 | 0 restraints |
R(F2) = 0.13819 | (Δ/σ)max = 0.03 |
χ2 = 4.162 | Background 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 |
BaBiO3 | β = 90.2288 (6)° |
Mr = 394.31 | V = 328.40 (1) Å3 |
Monoclinic, I2/m | Z = 4 |
a = 6.18505 (7) Å | ? radiation, λ = ? Å |
b = 6.13219 (7) Å | T = 200 K |
c = 8.65846 (10) Å | ?, ? × ? × ? mm |
Rp = 0.051 | χ2 = 4.162 |
Rwp = 0.057 | 4404 data points |
Rexp = 0.042 | 50 parameters |
R(F2) = 0.13819 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
Ba | 0.5034 (3) | 0.0 | 0.2490 (3) | 0.0099 (3)* | |
Bi3 | 0.0 | 0.0 | 0.0 | 0.0083 (4)* | |
Bi5 | 0.0 | 0.0 | 0.5 | 0.0090 (4)* | |
O1 | 0.0664 (2) | 0.0 | 0.2611 (2) | 0.01812 | |
O2 | 0.2623 (2) | 0.2580 (3) | −0.03547 (11) | 0.02138 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0152 (9) | 0.0246 (12) | 0.0146 (10) | 0.0 | −0.0009 (10) | 0.0 |
O2 | 0.0212 (6) | 0.0226 (8) | 0.0203 (7) | −0.0084 (5) | −0.0027 (6) | 0.0000 (11) |
Ba—Bai | 4.312 (5) | Bi3—Baiv | 3.7582 (15) |
Ba—Baii | 4.347 (5) | Bi3—O1 | 2.296 (2) |
Ba—Baiii | 4.385 (3) | Bi3—O1xvii | 2.296 (2) |
Ba—Baiv | 4.385 (3) | Bi3—O2 | 2.2877 (16) |
Ba—Bav | 4.325 (3) | Bi3—O2xvii | 2.2877 (16) |
Ba—Bavi | 4.325 (3) | Bi3—O2xx | 2.2877 (16) |
Ba—Bi3 | 3.780 (2) | Bi3—O2xiii | 2.2877 (16) |
Ba—Bi3vii | 3.760 (2) | Bi5—Baxvi | 3.755 (2) |
Ba—Bi3viii | 3.7582 (15) | Bi5—Ba | 3.804 (2) |
Ba—Bi3ix | 3.7582 (15) | Bi5—Baxxi | 3.804 (2) |
Ba—Bi5 | 3.804 (2) | Bi5—Baii | 3.755 (2) |
Ba—Bi5vii | 3.755 (2) | Bi5—Baxxii | 3.7483 (15) |
Ba—Bi5x | 3.7483 (15) | Bi5—Baxxiii | 3.7483 (15) |
Ba—Bi5xi | 3.7483 (15) | Bi5—Baiii | 3.7483 (15) |
Ba—O1 | 2.705 (2) | Bi5—Baiv | 3.7483 (15) |
Ba—O1vii | 3.483 (2) | Bi5—O1 | 2.110 (2) |
Ba—O1iii | 3.0976 (3) | Bi5—O1xxi | 2.110 (2) |
Ba—O1iv | 3.0976 (3) | Bi5—O2xxii | 2.1105 (16) |
Ba—O2 | 3.281 (2) | Bi5—O2iii | 2.1105 (16) |
Ba—O2i | 2.836 (3) | Bi5—O2xiv | 2.1105 (16) |
Ba—O2xii | 2.836 (3) | Bi5—O2xxiv | 2.1105 (16) |
Ba—O2xiii | 3.281 (2) | O1—Baxvi | 3.483 (2) |
Ba—O2viii | 2.868 (2) | O1—Ba | 2.705 (2) |
Ba—O2iii | 3.330 (3) | O1—Baiii | 3.0976 (3) |
Ba—O2xiv | 3.330 (3) | O1—Baiv | 3.0976 (3) |
Ba—O2xv | 2.868 (2) | O1—Bi3 | 2.296 (2) |
Bi3—Baxvi | 3.760 (2) | O1—Bi5 | 2.110 (2) |
Bi3—Ba | 3.780 (2) | O2—Ba | 3.281 (2) |
Bi3—Baxvii | 3.780 (2) | O2—Bai | 2.836 (3) |
Bi3—Bai | 3.760 (2) | O2—Baxix | 2.868 (2) |
Bi3—Baxviii | 3.7582 (15) | O2—Baiv | 3.330 (3) |
Bi3—Baxix | 3.7582 (15) | O2—Bi3 | 2.2877 (16) |
Bi3—Baiii | 3.7582 (15) | O2—Bi5xi | 2.1105 (16) |
Bai—Ba—Baii | 178.88 (10) | O2i—Ba—O2xii | 67.82 (8) |
Bai—Ba—Baiii | 89.98 (8) | O2i—Ba—O2viii | 115.31 (6) |
Bai—Ba—Baiv | 89.98 (8) | O2i—Ba—O2xxv | 81.38 (4) |
Bai—Ba—Bav | 90.46 (8) | O2xii—Ba—O2viii | 81.38 (4) |
Bai—Ba—Bavi | 90.46 (8) | O2xii—Ba—O2xxv | 115.31 (6) |
Bai—Ba—Bi3 | 54.89 (5) | O2viii—Ba—O2xxv | 62.32 (10) |
Bai—Ba—Bi3vii | 55.34 (5) | Baxvi—Bi3—Ba | 110.23 (7) |
Bai—Ba—Bi3viii | 125.32 (3) | Baxvi—Bi3—Baxvii | 69.77 (7) |
Bai—Ba—Bi3ix | 125.32 (3) | Baxvi—Bi3—Bai | 179.9802 |
Bai—Ba—Bi5 | 124.50 (7) | Baxvi—Bi3—Baxviii | 109.76 (3) |
Bai—Ba—Bi5vii | 125.69 (7) | Baxvi—Bi3—Baxix | 109.76 (3) |
Bai—Ba—Bi5x | 54.88 (3) | Baxvi—Bi3—Baiii | 70.24 (3) |
Bai—Ba—Bi5xi | 54.88 (3) | Baxvi—Bi3—Baiv | 70.24 (3) |
Bai—Ba—O1 | 91.88 (8) | Baxvi—Bi3—O1 | 65.09 (5) |
Bai—Ba—O1iii | 88.33 (7) | Baxvi—Bi3—O1xvii | 114.91 (5) |
Bai—Ba—O1iv | 88.33 (7) | Baxvi—Bi3—O2 | 131.17 (4) |
Bai—Ba—O2i | 49.54 (5) | Baxvi—Bi3—O2xvii | 48.83 (4) |
Bai—Ba—O2xii | 49.54 (5) | Baxvi—Bi3—O2xx | 48.83 (4) |
Bai—Ba—O2viii | 130.84 (6) | Baxvi—Bi3—O2xiii | 131.17 (4) |
Bai—Ba—O2xxv | 130.84 (6) | Ba—Bi3—Baxvii | 179.9802 |
Baii—Ba—Baiii | 89.21 (8) | Ba—Bi3—Bai | 69.77 (7) |
Baii—Ba—Baiv | 89.21 (8) | Ba—Bi3—Baxviii | 108.86 (3) |
Baii—Ba—Bav | 90.33 (8) | Ba—Bi3—Baxix | 108.86 (3) |
Baii—Ba—Bavi | 90.33 (8) | Ba—Bi3—Baiii | 71.14 (3) |
Baii—Ba—Bi3 | 123.99 (7) | Ba—Bi3—Baiv | 71.14 (3) |
Baii—Ba—Bi3vii | 125.78 (7) | Ba—Bi3—O1 | 45.14 (5) |
Baii—Ba—Bi3viii | 54.67 (3) | Ba—Bi3—O1xvii | 134.86 (5) |
Baii—Ba—Bi3ix | 54.67 (3) | Ba—Bi3—O2 | 59.58 (4) |
Baii—Ba—Bi5 | 54.38 (5) | Ba—Bi3—O2xvii | 120.42 (4) |
Baii—Ba—Bi5vii | 55.43 (5) | Ba—Bi3—O2xx | 120.42 (4) |
Baii—Ba—Bi5x | 125.11 (3) | Ba—Bi3—O2xiii | 59.58 (4) |
Baii—Ba—Bi5xi | 125.11 (3) | Baxvii—Bi3—Bai | 110.23 (7) |
Baii—Ba—O1 | 86.99 (7) | Baxvii—Bi3—Baxviii | 71.14 (3) |
Baii—Ba—O1iii | 91.51 (7) | Baxvii—Bi3—Baxix | 71.14 (3) |
Baii—Ba—O1iv | 91.51 (7) | Baxvii—Bi3—Baiii | 108.86 (3) |
Baii—Ba—O2i | 131.22 (7) | Baxvii—Bi3—Baiv | 108.86 (3) |
Baii—Ba—O2xii | 131.22 (7) | Baxvii—Bi3—O1 | 134.86 (5) |
Baii—Ba—O2viii | 49.99 (6) | Baxvii—Bi3—O1xvii | 45.14 (5) |
Baii—Ba—O2xxv | 49.99 (6) | Baxvii—Bi3—O2 | 120.42 (4) |
Baiii—Ba—Baiv | 88.72 (7) | Baxvii—Bi3—O2xvii | 59.58 (4) |
Baiii—Ba—Bav | 90.4853 (14) | Baxvii—Bi3—O2xx | 59.58 (4) |
Baiii—Ba—Bavi | 179.09 (9) | Baxvii—Bi3—O2xiii | 120.42 (4) |
Baiii—Ba—Bi3 | 54.19 (5) | Bai—Bi3—Baxviii | 70.24 (3) |
Baiii—Ba—Bi3vii | 126.01 (7) | Bai—Bi3—Baxix | 70.24 (3) |
Baiii—Ba—Bi3viii | 54.67 (3) | Bai—Bi3—Baiii | 109.76 (3) |
Baiii—Ba—Bi3ix | 124.23 (8) | Bai—Bi3—Baiv | 109.76 (3) |
Baiii—Ba—Bi5 | 53.91 (4) | Bai—Bi3—O1 | 114.91 (5) |
Baiii—Ba—Bi5vii | 125.51 (7) | Bai—Bi3—O1xvii | 65.09 (5) |
Baiii—Ba—Bi5x | 55.10 (3) | Bai—Bi3—O2 | 48.83 (4) |
Baiii—Ba—Bi5xi | 124.87 (8) | Bai—Bi3—O2xvii | 131.17 (4) |
Baiii—Ba—O1 | 44.40 (3) | Bai—Bi3—O2xx | 131.17 (4) |
Baiii—Ba—O1iii | 37.66 (2) | Bai—Bi3—O2xiii | 48.83 (4) |
Baiii—Ba—O1iv | 126.34 (7) | Baxviii—Bi3—Baxix | 109.34 (7) |
Baiii—Ba—O2i | 139.44 (12) | Baxviii—Bi3—Baiii | 70.66 (7) |
Baiii—Ba—O2xii | 88.83 (5) | Baxviii—Bi3—Baiv | 179.9802 |
Baiii—Ba—O2viii | 91.89 (5) | Baxviii—Bi3—O1 | 124.60 (3) |
Baiii—Ba—O2xxv | 139.16 (11) | Baxviii—Bi3—O1xvii | 55.40 (3) |
Baiv—Ba—Bav | 179.09 (9) | Baxviii—Bi3—O2 | 118.75 (6) |
Baiv—Ba—Bavi | 90.4853 (14) | Baxviii—Bi3—O2xvii | 130.36 (4) |
Baiv—Ba—Bi3 | 54.19 (5) | Baxviii—Bi3—O2xx | 61.25 (6) |
Baiv—Ba—Bi3vii | 126.01 (7) | Baxviii—Bi3—O2xiii | 49.64 (4) |
Baiv—Ba—Bi3viii | 124.23 (8) | Baxix—Bi3—Baiii | 179.972 |
Baiv—Ba—Bi3ix | 54.67 (3) | Baxix—Bi3—Baiv | 70.66 (7) |
Baiv—Ba—Bi5 | 53.91 (4) | Baxix—Bi3—O1 | 124.60 (3) |
Baiv—Ba—Bi5vii | 125.51 (7) | Baxix—Bi3—O1xvii | 55.40 (3) |
Baiv—Ba—Bi5x | 124.87 (8) | Baxix—Bi3—O2 | 49.64 (4) |
Baiv—Ba—Bi5xi | 55.10 (3) | Baxix—Bi3—O2xvii | 61.25 (6) |
Baiv—Ba—O1 | 44.40 (3) | Baxix—Bi3—O2xx | 130.36 (4) |
Baiv—Ba—O1iii | 126.34 (7) | Baxix—Bi3—O2xiii | 118.75 (6) |
Baiv—Ba—O1iv | 37.66 (2) | Baiii—Bi3—Baiv | 109.34 (7) |
Baiv—Ba—O2i | 88.83 (5) | Baiii—Bi3—O1 | 55.40 (3) |
Baiv—Ba—O2xii | 139.44 (12) | Baiii—Bi3—O1xvii | 124.60 (3) |
Baiv—Ba—O2viii | 139.16 (11) | Baiii—Bi3—O2 | 130.36 (4) |
Baiv—Ba—O2xxv | 91.89 (5) | Baiii—Bi3—O2xvii | 118.75 (6) |
Bav—Ba—Bavi | 90.30 (7) | Baiii—Bi3—O2xx | 49.64 (4) |
Bav—Ba—Bi3 | 125.56 (7) | Baiii—Bi3—O2xiii | 61.25 (6) |
Bav—Ba—Bi3vii | 54.87 (5) | Baiv—Bi3—O1 | 55.40 (3) |
Bav—Ba—Bi3viii | 54.90 (3) | Baiv—Bi3—O1xvii | 124.60 (3) |
Bav—Ba—Bi3ix | 125.57 (8) | Baiv—Bi3—O2 | 61.25 (6) |
Bav—Ba—Bi5 | 125.21 (7) | Baiv—Bi3—O2xvii | 49.64 (4) |
Bav—Ba—Bi5vii | 54.73 (5) | Baiv—Bi3—O2xx | 118.75 (6) |
Bav—Ba—Bi5x | 54.88 (3) | Baiv—Bi3—O2xiii | 130.36 (4) |
Bav—Ba—Bi5xi | 125.77 (8) | O1—Bi3—O1xvii | 179.972 |
Bav—Ba—O1 | 134.79 (4) | O1—Bi3—O2 | 90.46 (4) |
Bav—Ba—O1iii | 52.89 (2) | O1—Bi3—O2xvii | 89.54 (4) |
Bav—Ba—O1iv | 143.15 (7) | O1—Bi3—O2xx | 89.54 (4) |
Bav—Ba—O2i | 92.06 (7) | O1—Bi3—O2xiii | 90.46 (4) |
Bav—Ba—O2xii | 40.96 (4) | O1xvii—Bi3—O2 | 89.54 (4) |
Bav—Ba—O2viii | 40.42 (4) | O1xvii—Bi3—O2xvii | 90.46 (4) |
Bav—Ba—O2xxv | 88.42 (8) | O1xvii—Bi3—O2xx | 90.46 (4) |
Bavi—Ba—Bi3 | 125.56 (7) | O1xvii—Bi3—O2xiii | 89.54 (4) |
Bavi—Ba—Bi3vii | 54.87 (5) | O2—Bi3—O2xvii | 92.48 (9) |
Bavi—Ba—Bi3viii | 125.57 (8) | O2—Bi3—O2xx | 180.0 |
Bavi—Ba—Bi3ix | 54.90 (3) | O2—Bi3—O2xiii | 87.52 (9) |
Bavi—Ba—Bi5 | 125.21 (7) | O2xvii—Bi3—O2xx | 87.52 (9) |
Bavi—Ba—Bi5vii | 54.73 (5) | O2xvii—Bi3—O2xiii | 180.0 |
Bavi—Ba—Bi5x | 125.77 (8) | O2xx—Bi3—O2xiii | 92.48 (9) |
Bavi—Ba—Bi5xi | 54.88 (3) | Baxvi—Bi5—Ba | 109.81 (7) |
Bavi—Ba—O1 | 134.79 (4) | Baxvi—Bi5—Baxxi | 70.19 (7) |
Bavi—Ba—O1iii | 143.15 (7) | Baxvi—Bi5—Baii | 180.0 |
Bavi—Ba—O1iv | 52.89 (2) | Baxvi—Bi5—Baxxii | 109.61 (3) |
Bavi—Ba—O2i | 40.96 (4) | Baxvi—Bi5—Baxxiii | 109.61 (3) |
Bavi—Ba—O2xii | 92.06 (7) | Baxvi—Bi5—Baiii | 70.39 (3) |
Bavi—Ba—O2viii | 88.42 (8) | Baxvi—Bi5—Baiv | 70.39 (3) |
Bavi—Ba—O2xxv | 40.42 (4) | Baxvi—Bi5—O1 | 66.10 (5) |
Bi3—Ba—Bi3vii | 110.23 (7) | Baxvi—Bi5—O1xxi | 113.90 (5) |
Bi3—Ba—Bi3viii | 108.86 (3) | Baxvi—Bi5—O2xxii | 49.32 (4) |
Bi3—Ba—Bi3ix | 108.86 (3) | Baxvi—Bi5—O2iii | 130.68 (4) |
Bi3—Ba—Bi5 | 69.61 (3) | Baxvi—Bi5—O2xxvi | 130.68 (4) |
Bi3—Ba—Bi5vii | 179.4175 (7) | Baxvi—Bi5—O2xxvii | 49.32 (4) |
Bi3—Ba—Bi5x | 70.68 (4) | Ba—Bi5—Baxxi | 179.9604 |
Bi3—Ba—Bi5xi | 70.68 (4) | Ba—Bi5—Baii | 70.19 (7) |
Bi3—Ba—O1 | 36.99 (5) | Ba—Bi5—Baxxii | 109.02 (3) |
Bi3—Ba—O1iii | 82.49 (5) | Ba—Bi5—Baxxiii | 109.02 (3) |
Bi3—Ba—O1iv | 82.49 (5) | Ba—Bi5—Baiii | 70.99 (3) |
Bi3—Ba—O2i | 92.86 (6) | Ba—Bi5—Baiv | 70.99 (3) |
Bi3—Ba—O2xii | 92.86 (6) | Ba—Bi5—O1 | 43.71 (5) |
Bi3—Ba—O2viii | 145.85 (5) | Ba—Bi5—O1xxi | 136.29 (5) |
Bi3—Ba—O2xxv | 145.85 (5) | Ba—Bi5—O2xxii | 119.22 (4) |
Bi3vii—Ba—Bi3viii | 109.76 (3) | Ba—Bi5—O2iii | 60.78 (4) |
Bi3vii—Ba—Bi3ix | 109.76 (3) | Ba—Bi5—O2xxvi | 60.78 (4) |
Bi3vii—Ba—Bi5 | 179.8393 (2) | Ba—Bi5—O2xxvii | 119.22 (4) |
Bi3vii—Ba—Bi5vii | 70.35 (3) | Baxxi—Bi5—Baii | 109.81 (7) |
Bi3vii—Ba—Bi5x | 70.91 (4) | Baxxi—Bi5—Baxxii | 70.99 (3) |
Bi3vii—Ba—Bi5xi | 70.91 (4) | Baxxi—Bi5—Baxxiii | 70.99 (3) |
Bi3vii—Ba—O1 | 147.22 (9) | Baxxi—Bi5—Baiii | 109.02 (3) |
Bi3vii—Ba—O1iii | 95.62 (5) | Baxxi—Bi5—Baiv | 109.02 (3) |
Bi3vii—Ba—O1iv | 95.62 (5) | Baxxi—Bi5—O1 | 136.29 (5) |
Bi3vii—Ba—O2i | 37.39 (4) | Baxxi—Bi5—O1xxi | 43.71 (5) |
Bi3vii—Ba—O2xii | 37.39 (4) | Baxxi—Bi5—O2xxii | 60.78 (4) |
Bi3vii—Ba—O2viii | 85.29 (4) | Baxxi—Bi5—O2iii | 119.22 (4) |
Bi3vii—Ba—O2xxv | 85.29 (4) | Baxxi—Bi5—O2xxvi | 119.22 (4) |
Bi3viii—Ba—Bi3ix | 109.34 (7) | Baxxi—Bi5—O2xxvii | 60.78 (4) |
Bi3viii—Ba—Bi5 | 70.32 (4) | Baii—Bi5—Baxxii | 70.39 (3) |
Bi3viii—Ba—Bi5vii | 70.85 (4) | Baii—Bi5—Baxxiii | 70.39 (3) |
Bi3viii—Ba—Bi5x | 70.4414 (9) | Baii—Bi5—Baiii | 109.61 (3) |
Bi3viii—Ba—Bi5xi | 179.3167 (7) | Baii—Bi5—Baiv | 109.61 (3) |
Bi3viii—Ba—O1 | 88.26 (4) | Baii—Bi5—O1 | 113.90 (5) |
Bi3viii—Ba—O1iii | 37.60 (5) | Baii—Bi5—O1xxi | 66.10 (5) |
Bi3viii—Ba—O1iv | 145.37 (10) | Baii—Bi5—O2xxii | 130.68 (4) |
Bi3viii—Ba—O2i | 146.74 (6) | Baii—Bi5—O2iii | 49.32 (4) |
Bi3viii—Ba—O2xii | 85.75 (4) | Baii—Bi5—O2xxvi | 49.32 (4) |
Bi3viii—Ba—O2viii | 37.44 (3) | Baii—Bi5—O2xxvii | 130.68 (4) |
Bi3viii—Ba—O2xxv | 92.89 (8) | Baxxii—Bi5—Baxxiii | 109.77 (7) |
Bi3ix—Ba—Bi5 | 70.32 (4) | Baxxii—Bi5—Baiii | 70.23 (7) |
Bi3ix—Ba—Bi5vii | 70.85 (4) | Baxxii—Bi5—Baiv | 180.0 |
Bi3ix—Ba—Bi5x | 179.3170 (7) | Baxxii—Bi5—O1 | 124.27 (3) |
Bi3ix—Ba—Bi5xi | 70.4414 (9) | Baxxii—Bi5—O1xxi | 55.73 (3) |
Bi3ix—Ba—O1 | 88.26 (4) | Baxxii—Bi5—O2xxii | 60.72 (4) |
Bi3ix—Ba—O1iii | 145.37 (10) | Baxxii—Bi5—O2iii | 48.61 (6) |
Bi3ix—Ba—O1iv | 37.60 (5) | Baxxii—Bi5—O2xxvi | 119.28 (4) |
Bi3ix—Ba—O2i | 85.75 (4) | Baxxii—Bi5—O2xxvii | 131.39 (6) |
Bi3ix—Ba—O2xii | 146.74 (6) | Baxxiii—Bi5—Baiii | 180.0 |
Bi3ix—Ba—O2viii | 92.89 (8) | Baxxiii—Bi5—Baiv | 70.23 (7) |
Bi3ix—Ba—O2xxv | 37.44 (3) | Baxxiii—Bi5—O1 | 124.27 (3) |
Bi5—Ba—Bi5vii | 109.81 (7) | Baxxiii—Bi5—O1xxi | 55.73 (3) |
Bi5—Ba—Bi5x | 109.02 (3) | Baxxiii—Bi5—O2xxii | 131.39 (6) |
Bi5—Ba—Bi5xi | 109.02 (3) | Baxxiii—Bi5—O2iii | 119.28 (4) |
Bi5—Ba—O1 | 32.62 (4) | Baxxiii—Bi5—O2xxvi | 48.61 (6) |
Bi5—Ba—O1iii | 84.36 (5) | Baxxiii—Bi5—O2xxvii | 60.72 (4) |
Bi5—Ba—O1iv | 84.36 (5) | Baiii—Bi5—Baiv | 109.77 (7) |
Bi5—Ba—O2i | 142.55 (4) | Baiii—Bi5—O1 | 55.73 (3) |
Bi5—Ba—O2xii | 142.55 (4) | Baiii—Bi5—O1xxi | 124.27 (3) |
Bi5—Ba—O2viii | 94.84 (6) | Baiii—Bi5—O2xxii | 48.61 (6) |
Bi5—Ba—O2xxv | 94.84 (6) | Baiii—Bi5—O2iii | 60.72 (4) |
Bi5vii—Ba—Bi5x | 109.61 (3) | Baiii—Bi5—O2xxvi | 131.39 (6) |
Bi5vii—Ba—Bi5xi | 109.61 (3) | Baiii—Bi5—O2xxvii | 119.28 (4) |
Bi5vii—Ba—O1 | 142.42 (9) | Baiv—Bi5—O1 | 55.73 (3) |
Bi5vii—Ba—O1iii | 97.48 (5) | Baiv—Bi5—O1xxi | 124.27 (3) |
Bi5vii—Ba—O1iv | 97.48 (5) | Baiv—Bi5—O2xxii | 119.28 (4) |
Bi5vii—Ba—O2i | 87.62 (5) | Baiv—Bi5—O2iii | 131.39 (6) |
Bi5vii—Ba—O2xii | 87.62 (5) | Baiv—Bi5—O2xxvi | 60.72 (4) |
Bi5vii—Ba—O2viii | 33.92 (5) | Baiv—Bi5—O2xxvii | 48.61 (6) |
Bi5vii—Ba—O2xxv | 33.92 (5) | O1—Bi5—O1xxi | 179.9657 |
Bi5x—Ba—Bi5xi | 109.77 (7) | O1—Bi5—O2xxii | 89.75 (4) |
Bi5x—Ba—O1 | 91.08 (4) | O1—Bi5—O2iii | 90.25 (4) |
Bi5x—Ba—O1iii | 34.26 (4) | O1—Bi5—O2xxvi | 90.25 (4) |
Bi5x—Ba—O1iv | 142.46 (10) | O1—Bi5—O2xxvii | 89.75 (4) |
Bi5x—Ba—O2i | 94.76 (7) | O1xxi—Bi5—O2xxii | 90.25 (4) |
Bi5x—Ba—O2xii | 33.94 (3) | O1xxi—Bi5—O2iii | 89.75 (4) |
Bi5x—Ba—O2viii | 87.30 (3) | O1xxi—Bi5—O2xxvi | 89.75 (4) |
Bi5x—Ba—O2xxv | 143.08 (7) | O1xxi—Bi5—O2xxvii | 90.25 (4) |
Bi5xi—Ba—O1 | 91.08 (4) | O2xxii—Bi5—O2iii | 90.65 (10) |
Bi5xi—Ba—O1iii | 142.46 (10) | O2xxii—Bi5—O2xxvi | 180.0 |
Bi5xi—Ba—O1iv | 34.26 (4) | O2xxii—Bi5—O2xxvii | 89.35 (10) |
Bi5xi—Ba—O2i | 33.94 (3) | O2iii—Bi5—O2xxvi | 89.35 (10) |
Bi5xi—Ba—O2xii | 94.76 (7) | O2iii—Bi5—O2xxvii | 179.9802 |
Bi5xi—Ba—O2viii | 143.08 (7) | O2xxvi—Bi5—O2xxvii | 90.65 (10) |
Bi5xi—Ba—O2xxv | 87.30 (3) | Ba—O1—Baiii | 97.94 (4) |
O1—Ba—O1iii | 82.06 (4) | Ba—O1—Baiv | 97.94 (4) |
O1—Ba—O1iv | 82.06 (4) | Ba—O1—Bi3 | 97.86 (7) |
O1—Ba—O2i | 122.57 (7) | Ba—O1—Bi5 | 103.68 (7) |
O1—Ba—O2xii | 122.57 (7) | Baiii—O1—Baiv | 163.64 (9) |
O1—Ba—O2viii | 122.01 (7) | Baiii—O1—Bi3 | 87.00 (7) |
O1—Ba—O2xxv | 122.01 (7) | Baiii—O1—Bi5 | 90.01 (7) |
O1iii—Ba—O1iv | 163.64 (9) | Baiv—O1—Bi3 | 87.00 (7) |
O1iii—Ba—O2i | 127.25 (10) | Baiv—O1—Bi5 | 90.01 (7) |
O1iii—Ba—O2xii | 60.06 (5) | Bi3—O1—Bi5 | 158.46 (7) |
O1iii—Ba—O2viii | 65.40 (5) | Bai—O2—Baxix | 98.62 (4) |
O1iii—Ba—O2xxv | 127.45 (10) | Bai—O2—Bi3 | 93.79 (6) |
O1iv—Ba—O2i | 60.06 (5) | Bai—O2—Bi5xi | 97.45 (6) |
O1iv—Ba—O2xii | 127.25 (10) | Baxix—O2—Bi3 | 92.92 (5) |
O1iv—Ba—O2viii | 127.45 (10) | Baxix—O2—Bi5xi | 96.76 (8) |
O1iv—Ba—O2xxv | 65.40 (5) | Bi3—O2—Bi5xi | 163.89 (5) |
Symmetry codes: (i) −x+1, y, −z; (ii) −x+1, y, −z+1; (iii) −x+1/2, y−1/2, −z+1/2; (iv) −x+1/2, y+1/2, −z+1/2; (v) −x+3/2, y−1/2, −z+1/2; (vi) −x+3/2, y+1/2, −z+1/2; (vii) x+1, y, z; (viii) x+1/2, y−1/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+1/2, y−1/2, z−1/2; (xi) x+1/2, y+1/2, z−1/2; (xii) −x+1, −y, −z; (xiii) x, −y, z; (xiv) −x−1/2, −y−1/2, −z−1/2; (xv) x−1/2, −y−1/2, z−1/2; (xvi) x−1, y, z; (xvii) −x, y, −z; (xviii) x−1/2, y−1/2, z−1/2; (xix) x−1/2, y+1/2, z−1/2; (xx) −x, −y, −z; (xxi) −x, y, −z+1; (xxii) x−1/2, y−1/2, z+1/2; (xxiii) x−1/2, y+1/2, z+1/2; (xxiv) x−3/2, −y−1/2, z−1/2; (xxv) x+1/2, −y+1/2, z+1/2; (xxvi) −x+1/2, −y+1/2, −z+1/2; (xxvii) x−1/2, −y+1/2, z+1/2. |
BaBiO3 | V = 497.34 (3) Å3 |
Mr = 394.31 | Z = 6 |
Trigonal, R3 | ? radiation, λ = ? Å |
a = 6.17944 (13) Å | T = 498 K |
c = 15.0393 (3) Å | ?, ? × ? × ? mm |
Least-squares matrix: full | Excluded region(s): Various unidentified features in this repeat longer run |
Rp = 0.087 | Profile 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 = 0.100 | 34 parameters |
Rexp = 0.111 | 0 restraints |
R(F2) = 0.14504 | (Δ/σ)max = 0.07 |
χ2 = 1.664 | Background 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 |
BaBiO3 | V = 497.34 (3) Å3 |
Mr = 394.31 | Z = 6 |
Trigonal, R3 | ? radiation, λ = ? Å |
a = 6.17944 (13) Å | T = 498 K |
c = 15.0393 (3) Å | ?, ? × ? × ? mm |
Rp = 0.087 | χ2 = 1.664 |
Rwp = 0.100 | 4404 data points |
Rexp = 0.111 | 34 parameters |
R(F2) = 0.14504 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
Ba | 0.0 | 0.0 | 0.2503 (8) | 0.0279 (6)* | |
Bi3 | 0.0 | 0.0 | 0.0 | 0.0215 (4)* | |
Bi5 | 0.0 | 0.0 | 0.5 | 0.0215 (4)* | |
O | 0.5414 (6) | −0.0107 (11) | 0.2522 (4) | 0.04859 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O | 0.053 (3) | 0.0451 (14) | 0.0527 (11) | 0.028 (3) | −0.025 (3) | −0.0064 (9) |
Ba—Bai | 4.355 (13) | Bi3—Baxii | 3.780 (4) |
Ba—Baii | 4.355 (13) | Bi3—Baiv | 3.780 (4) |
Ba—Baiii | 4.355 (13) | Bi3—Bav | 3.780 (4) |
Ba—Baiv | 4.365 (14) | Bi3—Bavi | 3.780 (4) |
Ba—Bav | 4.365 (14) | Bi3—Ox | 2.228 (6) |
Ba—Bavi | 4.365 (14) | Bi3—Oxxiii | 2.228 (6) |
Ba—Bi3 | 3.764 (12) | Bi3—Oxxiv | 2.228 (6) |
Ba—Bi3vii | 3.780 (4) | Bi3—Ovi | 2.228 (6) |
Ba—Bi3viii | 3.780 (4) | Bi3—Oxx | 2.228 (6) |
Ba—Bi3ix | 3.780 (4) | Bi3—Oxxi | 2.228 (6) |
Ba—Bi5 | 3.755 (12) | Bi5—Ba | 3.755 (12) |
Ba—Bi5x | 3.783 (4) | Bi5—Baxxv | 3.755 (12) |
Ba—Bi5xi | 3.783 (4) | Bi5—Bai | 3.783 (4) |
Ba—Bi5xii | 3.783 (4) | Bi5—Baii | 3.783 (4) |
Ba—Oxiii | 2.8015 (15) | Bi5—Baiii | 3.783 (4) |
Ba—O | 3.3793 (14) | Bi5—Bavii | 3.783 (4) |
Ba—Oxiv | 2.8015 (15) | Bi5—Baviii | 3.783 (4) |
Ba—Oxv | 3.3793 (14) | Bi5—Baix | 3.783 (4) |
Ba—Oxvi | 3.3793 (14) | Bi5—Oii | 2.172 (6) |
Ba—Oxvii | 2.8015 (15) | Bi5—Oxviii | 2.172 (6) |
Ba—Oii | 3.027 (9) | Bi5—Oxix | 2.172 (6) |
Ba—Oxviii | 3.027 (9) | Bi5—Oviii | 2.172 (6) |
Ba—Oxix | 3.027 (9) | Bi5—Oxxvi | 2.172 (6) |
Ba—Ovi | 3.153 (9) | Bi5—Oxxvii | 2.172 (6) |
Ba—Oxx | 3.153 (9) | O—Ba | 3.3793 (14) |
Ba—Oxxi | 3.153 (9) | O—Baxxviii | 2.8015 (15) |
Bi3—Ba | 3.764 (12) | O—Baii | 3.027 (9) |
Bi3—Baxxii | 3.764 (12) | O—Bavi | 3.153 (9) |
Bi3—Bax | 3.780 (4) | O—Bi3ix | 2.228 (6) |
Bi3—Baxi | 3.780 (4) | O—Bi5xi | 2.172 (6) |
Bai—Ba—Baii | 90.4 (4) | Oxviii—Ba—Oxix | 60.1 (2) |
Bai—Ba—Baiii | 90.4 (4) | Ba—Bi3—Baxxii | 180.0 |
Bai—Ba—Baiv | 89.7543 (17) | Ba—Bi3—Bax | 109.29 (17) |
Bai—Ba—Bav | 89.7543 (17) | Ba—Bi3—Baxi | 109.29 (17) |
Bai—Ba—Bavi | 179.8113 (17) | Ba—Bi3—Baxii | 109.29 (17) |
Bai—Ba—Bi3 | 125.0 (3) | Ba—Bi3—Baiv | 70.71 (17) |
Bai—Ba—Bi3vii | 54.82 (8) | Ba—Bi3—Bav | 70.71 (17) |
Bai—Ba—Bi3viii | 54.82 (8) | Ba—Bi3—Bavi | 70.71 (17) |
Bai—Ba—Bi3ix | 125.7 (4) | Ba—Bi3—Ox | 123.22 (14) |
Bai—Ba—Bi5 | 55.0 (3) | Ba—Bi3—Oxxiii | 123.22 (14) |
Bai—Ba—Bi5x | 54.41 (9) | Ba—Bi3—Oxxiv | 123.22 (14) |
Bai—Ba—Bi5xi | 125.24 (8) | Ba—Bi3—Ovi | 56.78 (14) |
Bai—Ba—Bi5xii | 125.24 (8) | Ba—Bi3—Oxx | 56.78 (14) |
Bai—Ba—Oxiii | 43.66 (12) | Ba—Bi3—Oxxi | 56.78 (14) |
Bai—Ba—Oxiv | 90.6 (2) | Baxxii—Bi3—Bax | 70.71 (17) |
Bai—Ba—Oxvii | 134.0 (4) | Baxxii—Bi3—Baxi | 70.71 (17) |
Bai—Ba—Oii | 39.71 (16) | Baxxii—Bi3—Baxii | 70.71 (17) |
Bai—Ba—Oxviii | 90.0 (4) | Baxxii—Bi3—Baiv | 109.29 (17) |
Bai—Ba—Oxix | 50.7 (2) | Baxxii—Bi3—Bav | 109.29 (17) |
Baii—Ba—Baiii | 90.4 (4) | Baxxii—Bi3—Bavi | 109.29 (17) |
Baii—Ba—Baiv | 89.7543 (17) | Baxxii—Bi3—Ox | 56.78 (14) |
Baii—Ba—Bav | 179.8102 (17) | Baxxii—Bi3—Oxxiii | 56.78 (14) |
Baii—Ba—Bavi | 89.7543 (17) | Baxxii—Bi3—Oxxiv | 56.78 (14) |
Baii—Ba—Bi3 | 125.0 (3) | Baxxii—Bi3—Ovi | 123.22 (14) |
Baii—Ba—Bi3vii | 54.82 (8) | Baxxii—Bi3—Oxx | 123.22 (14) |
Baii—Ba—Bi3viii | 125.7 (4) | Baxxii—Bi3—Oxxi | 123.22 (14) |
Baii—Ba—Bi3ix | 54.82 (8) | Bax—Bi3—Baxi | 109.65 (17) |
Baii—Ba—Bi5 | 55.0 (3) | Bax—Bi3—Baxii | 109.65 (17) |
Baii—Ba—Bi5x | 125.24 (8) | Bax—Bi3—Baiv | 70.35 (17) |
Baii—Ba—Bi5xi | 54.41 (9) | Bax—Bi3—Bav | 70.35 (17) |
Baii—Ba—Bi5xii | 125.24 (8) | Bax—Bi3—Bavi | 180.0 |
Baii—Ba—Oxiii | 134.0 (4) | Bax—Bi3—Ox | 62.29 (9) |
Baii—Ba—Oxiv | 43.66 (12) | Bax—Bi3—Oxxiii | 126.80 (17) |
Baii—Ba—Oxvii | 90.6 (2) | Bax—Bi3—Oxxiv | 47.39 (8) |
Baii—Ba—Oii | 50.7 (2) | Bax—Bi3—Ovi | 117.71 (9) |
Baii—Ba—Oxviii | 39.71 (16) | Bax—Bi3—Oxx | 53.20 (17) |
Baii—Ba—Oxix | 90.0 (4) | Bax—Bi3—Oxxi | 132.61 (8) |
Baiii—Ba—Baiv | 179.8092 (17) | Baxi—Bi3—Baxii | 109.65 (17) |
Baiii—Ba—Bav | 89.7543 (17) | Baxi—Bi3—Baiv | 70.35 (17) |
Baiii—Ba—Bavi | 89.7543 (17) | Baxi—Bi3—Bav | 179.9802 |
Baiii—Ba—Bi3 | 125.0 (3) | Baxi—Bi3—Bavi | 70.35 (17) |
Baiii—Ba—Bi3vii | 125.7 (4) | Baxi—Bi3—Ox | 47.39 (8) |
Baiii—Ba—Bi3viii | 54.82 (8) | Baxi—Bi3—Oxxiii | 62.29 (9) |
Baiii—Ba—Bi3ix | 54.82 (8) | Baxi—Bi3—Oxxiv | 126.80 (17) |
Baiii—Ba—Bi5 | 55.0 (3) | Baxi—Bi3—Ovi | 132.61 (8) |
Baiii—Ba—Bi5x | 125.24 (8) | Baxi—Bi3—Oxx | 117.71 (9) |
Baiii—Ba—Bi5xi | 125.24 (8) | Baxi—Bi3—Oxxi | 53.20 (17) |
Baiii—Ba—Bi5xii | 54.41 (9) | Baxii—Bi3—Baiv | 180.0 |
Baiii—Ba—Oxiii | 90.6 (2) | Baxii—Bi3—Bav | 70.35 (17) |
Baiii—Ba—Oxiv | 134.0 (4) | Baxii—Bi3—Bavi | 70.35 (17) |
Baiii—Ba—Oxvii | 43.66 (12) | Baxii—Bi3—Ox | 126.80 (17) |
Baiii—Ba—Oii | 90.0 (4) | Baxii—Bi3—Oxxiii | 47.39 (8) |
Baiii—Ba—Oxviii | 50.7 (2) | Baxii—Bi3—Oxxiv | 62.29 (9) |
Baiii—Ba—Oxix | 39.71 (16) | Baxii—Bi3—Ovi | 53.20 (17) |
Baiv—Ba—Bav | 90.1 (4) | Baxii—Bi3—Oxx | 132.61 (8) |
Baiv—Ba—Bavi | 90.1 (4) | Baxii—Bi3—Oxxi | 117.71 (9) |
Baiv—Ba—Bi3 | 54.8 (3) | Baiv—Bi3—Bav | 109.65 (17) |
Baiv—Ba—Bi3vii | 54.48 (8) | Baiv—Bi3—Bavi | 109.65 (17) |
Baiv—Ba—Bi3viii | 125.18 (8) | Baiv—Bi3—Ox | 53.20 (17) |
Baiv—Ba—Bi3ix | 125.18 (8) | Baiv—Bi3—Oxxiii | 132.61 (8) |
Baiv—Ba—Bi5 | 125.2 (3) | Baiv—Bi3—Oxxiv | 117.71 (9) |
Baiv—Ba—Bi5x | 54.76 (8) | Baiv—Bi3—Ovi | 126.80 (17) |
Baiv—Ba—Bi5xi | 54.76 (8) | Baiv—Bi3—Oxx | 47.39 (8) |
Baiv—Ba—Bi5xii | 125.4 (4) | Baiv—Bi3—Oxxi | 62.29 (9) |
Baiv—Ba—Oxiii | 89.4 (2) | Bav—Bi3—Bavi | 109.65 (17) |
Baiv—Ba—Oxiv | 46.10 (12) | Bav—Bi3—Ox | 132.61 (8) |
Baiv—Ba—Oxvii | 136.2 (4) | Bav—Bi3—Oxxiii | 117.71 (9) |
Baiv—Ba—Oii | 90.2 (2) | Bav—Bi3—Oxxiv | 53.20 (17) |
Baiv—Ba—Oxviii | 129.47 (16) | Bav—Bi3—Ovi | 47.39 (8) |
Baiv—Ba—Oxix | 140.4 (2) | Bav—Bi3—Oxx | 62.29 (9) |
Bav—Ba—Bavi | 90.1 (4) | Bav—Bi3—Oxxi | 126.80 (17) |
Bav—Ba—Bi3 | 54.8 (3) | Bavi—Bi3—Ox | 117.71 (9) |
Bav—Ba—Bi3vii | 125.18 (8) | Bavi—Bi3—Oxxiii | 53.20 (17) |
Bav—Ba—Bi3viii | 54.48 (8) | Bavi—Bi3—Oxxiv | 132.61 (8) |
Bav—Ba—Bi3ix | 125.18 (8) | Bavi—Bi3—Ovi | 62.29 (9) |
Bav—Ba—Bi5 | 125.2 (3) | Bavi—Bi3—Oxx | 126.80 (17) |
Bav—Ba—Bi5x | 54.76 (8) | Bavi—Bi3—Oxxi | 47.39 (8) |
Bav—Ba—Bi5xi | 125.4 (4) | Ox—Bi3—Oxxiii | 92.9 (2) |
Bav—Ba—Bi5xii | 54.76 (8) | Ox—Bi3—Oxxiv | 92.9 (2) |
Bav—Ba—Oxiii | 46.10 (12) | Ox—Bi3—Ovi | 180.0 |
Bav—Ba—Oxiv | 136.2 (4) | Ox—Bi3—Oxx | 87.2 (2) |
Bav—Ba—Oxvii | 89.4 (2) | Ox—Bi3—Oxxi | 87.2 (2) |
Bav—Ba—Oii | 129.47 (16) | Oxxiii—Bi3—Oxxiv | 92.9 (2) |
Bav—Ba—Oxviii | 140.4 (2) | Oxxiii—Bi3—Ovi | 87.2 (2) |
Bav—Ba—Oxix | 90.2 (2) | Oxxiii—Bi3—Oxx | 180.0 |
Bavi—Ba—Bi3 | 54.8 (3) | Oxxiii—Bi3—Oxxi | 87.2 (2) |
Bavi—Ba—Bi3vii | 125.18 (8) | Oxxiv—Bi3—Ovi | 87.2 (2) |
Bavi—Ba—Bi3viii | 125.18 (8) | Oxxiv—Bi3—Oxx | 87.2 (2) |
Bavi—Ba—Bi3ix | 54.48 (8) | Oxxiv—Bi3—Oxxi | 179.9802 |
Bavi—Ba—Bi5 | 125.2 (3) | Ovi—Bi3—Oxx | 92.9 (2) |
Bavi—Ba—Bi5x | 125.4 (4) | Ovi—Bi3—Oxxi | 92.9 (2) |
Bavi—Ba—Bi5xi | 54.76 (8) | Oxx—Bi3—Oxxi | 92.9 (2) |
Bavi—Ba—Bi5xii | 54.76 (8) | Ba—Bi5—Baxxv | 180.0 |
Bavi—Ba—Oxiii | 136.2 (4) | Ba—Bi5—Bai | 70.58 (17) |
Bavi—Ba—Oxiv | 89.4 (2) | Ba—Bi5—Baii | 70.58 (17) |
Bavi—Ba—Oxvii | 46.10 (12) | Ba—Bi5—Baiii | 70.58 (17) |
Bavi—Ba—Oii | 140.4 (2) | Ba—Bi5—Bavii | 109.42 (17) |
Bavi—Ba—Oxviii | 90.2 (2) | Ba—Bi5—Baviii | 109.42 (17) |
Bavi—Ba—Oxix | 129.47 (16) | Ba—Bi5—Baix | 109.42 (17) |
Bi3—Ba—Bi3vii | 109.29 (17) | Ba—Bi5—Oii | 53.70 (15) |
Bi3—Ba—Bi3viii | 109.29 (17) | Ba—Bi5—Oxviii | 53.70 (15) |
Bi3—Ba—Bi3ix | 109.29 (17) | Ba—Bi5—Oxix | 53.70 (15) |
Bi3—Ba—Bi5 | 180.0 | Ba—Bi5—Oviii | 126.30 (15) |
Bi3—Ba—Bi5x | 70.58 (17) | Ba—Bi5—Oxxvi | 126.30 (15) |
Bi3—Ba—Bi5xi | 70.58 (17) | Ba—Bi5—Oxxvii | 126.30 (15) |
Bi3—Ba—Bi5xii | 70.58 (17) | Baxxv—Bi5—Bai | 109.42 (17) |
Bi3—Ba—Oxiii | 90.6 (3) | Baxxv—Bi5—Baii | 109.42 (17) |
Bi3—Ba—Oxiv | 90.6 (3) | Baxxv—Bi5—Baiii | 109.42 (17) |
Bi3—Ba—Oxvii | 90.6 (3) | Baxxv—Bi5—Bavii | 70.58 (17) |
Bi3—Ba—Oii | 144.66 (14) | Baxxv—Bi5—Baviii | 70.58 (17) |
Bi3—Ba—Oxviii | 144.66 (14) | Baxxv—Bi5—Baix | 70.58 (17) |
Bi3—Ba—Oxix | 144.66 (14) | Baxxv—Bi5—Oii | 126.30 (15) |
Bi3vii—Ba—Bi3viii | 109.65 (17) | Baxxv—Bi5—Oxviii | 126.30 (15) |
Bi3vii—Ba—Bi3ix | 109.65 (17) | Baxxv—Bi5—Oxix | 126.30 (15) |
Bi3vii—Ba—Bi5 | 70.71 (17) | Baxxv—Bi5—Oviii | 53.70 (15) |
Bi3vii—Ba—Bi5x | 70.4133 (6) | Baxxv—Bi5—Oxxvi | 53.70 (15) |
Bi3vii—Ba—Bi5xi | 70.4133 (6) | Baxxv—Bi5—Oxxvii | 53.70 (15) |
Bi3vii—Ba—Bi5xii | 179.8764 (7) | Bai—Bi5—Baii | 109.52 (17) |
Bi3vii—Ba—Oxiii | 88.71 (15) | Bai—Bi5—Baiii | 109.52 (17) |
Bi3vii—Ba—Oxiv | 35.81 (16) | Bai—Bi5—Bavii | 70.48 (17) |
Bi3vii—Ba—Oxvii | 145.4 (3) | Bai—Bi5—Baviii | 70.48 (17) |
Bi3vii—Ba—Oii | 36.10 (14) | Bai—Bi5—Baix | 180.0 |
Bi3vii—Ba—Oxviii | 85.51 (18) | Bai—Bi5—Oii | 47.13 (12) |
Bi3vii—Ba—Oxix | 94.5 (2) | Bai—Bi5—Oxviii | 123.56 (17) |
Bi3viii—Ba—Bi3ix | 109.65 (17) | Bai—Bi5—Oxix | 62.42 (8) |
Bi3viii—Ba—Bi5 | 70.71 (17) | Bai—Bi5—Oviii | 132.87 (12) |
Bi3viii—Ba—Bi5x | 70.4133 (6) | Bai—Bi5—Oxxvi | 56.44 (17) |
Bi3viii—Ba—Bi5xi | 179.8718 (7) | Bai—Bi5—Oxxvii | 117.58 (8) |
Bi3viii—Ba—Bi5xii | 70.4133 (6) | Baii—Bi5—Baiii | 109.52 (17) |
Bi3viii—Ba—Oxiii | 35.81 (16) | Baii—Bi5—Bavii | 70.48 (17) |
Bi3viii—Ba—Oxiv | 145.4 (3) | Baii—Bi5—Baviii | 179.9802 |
Bi3viii—Ba—Oxvii | 88.71 (15) | Baii—Bi5—Baix | 70.48 (17) |
Bi3viii—Ba—Oii | 85.51 (18) | Baii—Bi5—Oii | 62.42 (8) |
Bi3viii—Ba—Oxviii | 94.5 (2) | Baii—Bi5—Oxviii | 47.13 (12) |
Bi3viii—Ba—Oxix | 36.10 (14) | Baii—Bi5—Oxix | 123.56 (17) |
Bi3ix—Ba—Bi5 | 70.71 (17) | Baii—Bi5—Oviii | 117.58 (8) |
Bi3ix—Ba—Bi5x | 179.8733 (7) | Baii—Bi5—Oxxvi | 132.87 (12) |
Bi3ix—Ba—Bi5xi | 70.4133 (6) | Baii—Bi5—Oxxvii | 56.44 (17) |
Bi3ix—Ba—Bi5xii | 70.4133 (6) | Baiii—Bi5—Bavii | 179.9802 |
Bi3ix—Ba—Oxiii | 145.4 (3) | Baiii—Bi5—Baviii | 70.48 (17) |
Bi3ix—Ba—Oxiv | 88.71 (15) | Baiii—Bi5—Baix | 70.48 (17) |
Bi3ix—Ba—Oxvii | 35.81 (16) | Baiii—Bi5—Oii | 123.56 (17) |
Bi3ix—Ba—Oii | 94.5 (2) | Baiii—Bi5—Oxviii | 62.42 (8) |
Bi3ix—Ba—Oxviii | 36.10 (14) | Baiii—Bi5—Oxix | 47.13 (12) |
Bi3ix—Ba—Oxix | 85.51 (18) | Baiii—Bi5—Oviii | 56.44 (17) |
Bi5—Ba—Bi5x | 109.42 (17) | Baiii—Bi5—Oxxvi | 117.58 (8) |
Bi5—Ba—Bi5xi | 109.42 (17) | Baiii—Bi5—Oxxvii | 132.87 (12) |
Bi5—Ba—Bi5xii | 109.42 (17) | Bavii—Bi5—Baviii | 109.52 (17) |
Bi5—Ba—Oxiii | 89.4 (3) | Bavii—Bi5—Baix | 109.52 (17) |
Bi5—Ba—Oxiv | 89.4 (3) | Bavii—Bi5—Oii | 56.44 (17) |
Bi5—Ba—Oxvii | 89.4 (3) | Bavii—Bi5—Oxviii | 117.58 (8) |
Bi5—Ba—Oii | 35.34 (14) | Bavii—Bi5—Oxix | 132.87 (12) |
Bi5—Ba—Oxviii | 35.34 (14) | Bavii—Bi5—Oviii | 123.56 (17) |
Bi5—Ba—Oxix | 35.34 (14) | Bavii—Bi5—Oxxvi | 62.42 (8) |
Bi5x—Ba—Bi5xi | 109.52 (17) | Bavii—Bi5—Oxxvii | 47.13 (12) |
Bi5x—Ba—Bi5xii | 109.52 (17) | Baviii—Bi5—Baix | 109.52 (17) |
Bi5x—Ba—Oxiii | 34.64 (16) | Baviii—Bi5—Oii | 117.58 (8) |
Bi5x—Ba—Oxiv | 91.29 (15) | Baviii—Bi5—Oxviii | 132.87 (12) |
Bi5x—Ba—Oxvii | 144.1 (3) | Baviii—Bi5—Oxix | 56.44 (17) |
Bi5x—Ba—Oii | 85.65 (10) | Baviii—Bi5—Oviii | 62.42 (8) |
Bi5x—Ba—Oxviii | 144.0 (3) | Baviii—Bi5—Oxxvi | 47.13 (12) |
Bi5x—Ba—Oxix | 94.60 (13) | Baviii—Bi5—Oxxvii | 123.56 (17) |
Bi5xi—Ba—Bi5xii | 109.52 (17) | Baix—Bi5—Oii | 132.87 (12) |
Bi5xi—Ba—Oxiii | 144.1 (3) | Baix—Bi5—Oxviii | 56.44 (17) |
Bi5xi—Ba—Oxiv | 34.64 (16) | Baix—Bi5—Oxix | 117.58 (8) |
Bi5xi—Ba—Oxvii | 91.29 (15) | Baix—Bi5—Oviii | 47.13 (12) |
Bi5xi—Ba—Oii | 94.60 (13) | Baix—Bi5—Oxxvi | 123.56 (17) |
Bi5xi—Ba—Oxviii | 85.65 (10) | Baix—Bi5—Oxxvii | 62.42 (8) |
Bi5xi—Ba—Oxix | 144.0 (3) | Oii—Bi5—Oxviii | 88.5 (2) |
Bi5xii—Ba—Oxiii | 91.29 (15) | Oii—Bi5—Oxix | 88.5 (2) |
Bi5xii—Ba—Oxiv | 144.1 (3) | Oii—Bi5—Oviii | 180.0 |
Bi5xii—Ba—Oxvii | 34.64 (16) | Oii—Bi5—Oxxvi | 91.5 (2) |
Bi5xii—Ba—Oii | 144.0 (3) | Oii—Bi5—Oxxvii | 91.5 (2) |
Bi5xii—Ba—Oxviii | 94.60 (13) | Oxviii—Bi5—Oxix | 88.5 (2) |
Bi5xii—Ba—Oxix | 85.65 (10) | Oxviii—Bi5—Oviii | 91.5 (2) |
Oxiii—Ba—Oxiv | 119.990 (11) | Oxviii—Bi5—Oxxvi | 179.972 |
Oxiii—Ba—Oxvii | 119.990 (11) | Oxviii—Bi5—Oxxvii | 91.5 (2) |
Oxiii—Ba—Oii | 83.4 (2) | Oxix—Bi5—Oviii | 91.5 (2) |
Oxiii—Ba—Oxviii | 122.5 (4) | Oxix—Bi5—Oxxvi | 91.5 (2) |
Oxiii—Ba—Oxix | 63.5 (3) | Oxix—Bi5—Oxxvii | 180.0 |
Oxiv—Ba—Oxvii | 119.990 (11) | Oviii—Bi5—Oxxvi | 88.5 (2) |
Oxiv—Ba—Oii | 63.5 (3) | Oviii—Bi5—Oxxvii | 88.5 (2) |
Oxiv—Ba—Oxviii | 83.4 (2) | Oxxvi—Bi5—Oxxvii | 88.5 (2) |
Oxiv—Ba—Oxix | 122.5 (4) | Baxxviii—O—Baii | 96.6 (2) |
Oxvii—Ba—Oii | 122.5 (4) | Baxxviii—O—Bi3ix | 96.8 (2) |
Oxvii—Ba—Oxviii | 63.5 (3) | Baxxviii—O—Bi5xi | 98.2 (3) |
Oxvii—Ba—Oxix | 83.4 (2) | Baii—O—Bi3ix | 90.70 (17) |
Oii—Ba—Oxviii | 60.1 (2) | Baii—O—Bi5xi | 91.0 (2) |
Oii—Ba—Oxix | 60.1 (2) | Bi3ix—O—Bi5xi | 164.58 (7) |
Symmetry codes: (i) −x−4/3, −y−5/3, −z−2/3; (ii) −x−1/3, −y−5/3, −z−2/3; (iii) −x−1/3, −y−2/3, −z−2/3; (iv) −x−5/3, −y−4/3, −z−1/3; (v) −x−5/3, −y−1/3, −z−1/3; (vi) −x−2/3, −y−1/3, −z−1/3; (vii) x−1/3, y−2/3, z+1/3; (viii) x−1/3, y+1/3, z+1/3; (ix) x+2/3, y+1/3, z+1/3; (x) x−2/3, y−1/3, z−1/3; (xi) x+1/3, y−1/3, z−1/3; (xii) x+1/3, y+2/3, z−1/3; (xiii) x−1, y, z; (xiv) −y, x−y−1, z; (xv) −y, x−y, z; (xvi) y−x, −x, z; (xvii) y−x+1, −x+1, z; (xviii) y−1/3, y−x−2/3, −z−2/3; (xix) x−y−4/3, x−5/3, −z−2/3; (xx) y−5/3, y−x−1/3, −z−1/3; (xxi) x−y−5/3, x−4/3, −z−1/3; (xxii) −x, −y, −z; (xxiii) −y+1/3, x−y−1/3, z−1/3; (xxiv) y−x+1/3, −x+2/3, z−1/3; (xxv) −x, −y, −z+1; (xxvi) −y−1/3, x−y−2/3, z+1/3; (xxvii) y−x+2/3, −x+1/3, z+1/3; (xxviii) x+1, y, z. |
BaBiO3 | Z = 8 |
Mr = 394.31 | ? radiation, λ = ? Å |
Cubic, Fm3m | T = 893 K |
a = 8.77586 (15) Å | ?, ? × ? × ? mm |
V = 675.88 (4) Å3 |
Least-squares matrix: full | 4404 data points |
Rp = 0.092 | Profile 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 = 0.100 | 27 parameters |
Rexp = 0.109 | 0 restraints |
R(F2) = 0.11218 | (Δ/σ)max = 0.04 |
χ2 = 1.690 | Background 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 |
BaBiO3 | Z = 8 |
Mr = 394.31 | ? radiation, λ = ? Å |
Cubic, Fm3m | T = 893 K |
a = 8.77586 (15) Å | ?, ? × ? × ? mm |
V = 675.88 (4) Å3 |
Rp = 0.092 | χ2 = 1.690 |
Rwp = 0.100 | 4404 data points |
Rexp = 0.109 | 27 parameters |
R(F2) = 0.11218 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
Ba | 0.25 | 0.25 | 0.25 | 0.0434 (7)* | |
Bi3 | 0.0 | 0.0 | 0.0 | 0.0286 (10)* | |
Bi5 | 0.5 | 0.5 | 0.5 | 0.0235 (10)* | |
O | 0.2607 (2) | 0.0 | 0.0 | 0.08113 |
Ba—Bai | 4.3879 (1) | Bi3—Baxxiii | 3.8001 (1) |
Ba—Baii | 4.3879 (1) | Bi3—Baxxiv | 3.8001 (1) |
Ba—Baiii | 4.3879 (1) | Bi3—Baxxv | 3.8001 (1) |
Ba—Baiv | 4.3879 (1) | Bi3—Baxxvi | 3.8001 (1) |
Ba—Bav | 4.3879 (1) | Bi3—O | 2.2882 (19) |
Ba—Bavi | 4.3879 (1) | Bi3—Oxiii | 2.2882 (19) |
Ba—Bi3 | 3.8001 (1) | Bi3—Oxiv | 2.2882 (19) |
Ba—Bi3vii | 3.8001 (1) | Bi3—Oxxv | 2.2882 (19) |
Ba—Bi3viii | 3.8001 (1) | Bi3—Oxxvii | 2.2882 (19) |
Ba—Bi3ix | 3.8001 (1) | Bi3—Oxxviii | 2.2882 (19) |
Ba—Bi5 | 3.8001 (1) | Bi5—Ba | 3.8001 (1) |
Ba—Bi5x | 3.8001 (1) | Bi5—Baii | 3.8001 (1) |
Ba—Bi5xi | 3.8001 (1) | Bi5—Baiv | 3.8001 (1) |
Ba—Bi5xii | 3.8001 (1) | Bi5—Bavi | 3.8001 (1) |
Ba—O | 3.1042 (1) | Bi5—Baxxix | 3.8001 (1) |
Ba—Oxiii | 3.1042 (1) | Bi5—Baxxx | 3.8001 (1) |
Ba—Oxiv | 3.1042 (1) | Bi5—Baxxxi | 3.8001 (1) |
Ba—Ovii | 3.1042 (1) | Bi5—Baxxxii | 3.8001 (1) |
Ba—Oxv | 3.1042 (1) | Bi5—Ovii | 2.0998 (19) |
Ba—Oxvi | 3.1042 (1) | Bi5—Oxxxiii | 2.0998 (19) |
Ba—Oxvii | 3.1042 (1) | Bi5—Oxvii | 2.0998 (19) |
Ba—Oxviii | 3.1042 (1) | Bi5—Oxxxiv | 2.0998 (19) |
Ba—Oxix | 3.1042 (1) | Bi5—Oxx | 2.0998 (19) |
Ba—Oxx | 3.1042 (1) | Bi5—Oxxxv | 2.0998 (19) |
Ba—Oxxi | 3.1042 (1) | O—Ba | 3.1042 (1) |
Ba—Oxxii | 3.1042 (1) | O—Bai | 3.1042 (1) |
Bi3—Ba | 3.8001 (1) | O—Bav | 3.1042 (1) |
Bi3—Bai | 3.8001 (1) | O—Baxxv | 3.1042 (1) |
Bi3—Baiii | 3.8001 (1) | O—Bi3 | 2.2882 (19) |
Bi3—Bav | 3.8001 (1) | O—Bi5x | 2.0998 (19) |
Bai—Ba—Baii | 180.0 | O—Ba—Oxvi | 119.9695 (15) |
Bai—Ba—Baiii | 90.0 | O—Ba—Oxvii | 119.9696 (15) |
Bai—Ba—Baiv | 90.0 | O—Ba—Oxviii | 57.15 (6) |
Bai—Ba—Bav | 90.0 | O—Ba—Oxix | 90.053 (3) |
Bai—Ba—Bavi | 90.0 | O—Ba—Oxx | 119.9696 (13) |
Bai—Ba—Bi3 | 54.7356 (7) | O—Ba—Oxxi | 90.053 (3) |
Bai—Ba—Bi3vii | 125.2644 (7) | Oxiii—Ba—Oxiv | 62.83 (6) |
Bai—Ba—Bi3viii | 125.2644 (7) | Oxiii—Ba—Ovii | 119.9696 (15) |
Bai—Ba—Bi3ix | 54.7356 (7) | Oxiii—Ba—Oxv | 57.15 (6) |
Bai—Ba—Bi5 | 125.2644 (7) | Oxiii—Ba—Oxvi | 90.053 (3) |
Bai—Ba—Bi5x | 54.7356 (7) | Oxiii—Ba—Oxvii | 176.52 (7) |
Bai—Ba—Bi5xi | 54.7356 (7) | Oxiii—Ba—Oxviii | 119.9695 (13) |
Bai—Ba—Bi5xii | 125.2644 (7) | Oxiii—Ba—Oxix | 119.9695 (15) |
Bai—Ba—O | 45.0264 (13) | Oxiii—Ba—Oxx | 119.9696 (13) |
Bai—Ba—Oxiii | 45.0264 (13) | Oxiii—Ba—Oxxi | 57.15 (6) |
Bai—Ba—Oxiv | 91.74 (4) | Oxiv—Ba—Ovii | 119.9696 (13) |
Bai—Ba—Ovii | 134.9736 (13) | Oxiv—Ba—Oxv | 90.053 (2) |
Bai—Ba—Oxv | 88.26 (4) | Oxiv—Ba—Oxvi | 57.15 (6) |
Bai—Ba—Oxvi | 134.9736 (13) | Oxiv—Ba—Oxvii | 119.9696 (13) |
Bai—Ba—Oxvii | 134.9736 (13) | Oxiv—Ba—Oxviii | 90.053 (2) |
Bai—Ba—Oxviii | 88.26 (4) | Oxiv—Ba—Oxix | 57.15 (6) |
Bai—Ba—Oxix | 134.9736 (13) | Oxiv—Ba—Oxx | 176.52 (7) |
Bai—Ba—Oxx | 91.74 (4) | Oxiv—Ba—Oxxi | 119.9695 (13) |
Bai—Ba—Oxxi | 45.0264 (13) | Ovii—Ba—Oxv | 62.83 (6) |
Baii—Ba—Baiii | 90.0 | Ovii—Ba—Oxvi | 62.83 (6) |
Baii—Ba—Baiv | 90.0 | Ovii—Ba—Oxvii | 57.15 (6) |
Baii—Ba—Bav | 90.0 | Ovii—Ba—Oxviii | 119.9695 (13) |
Baii—Ba—Bavi | 90.0 | Ovii—Ba—Oxix | 90.053 (3) |
Baii—Ba—Bi3 | 125.2644 (7) | Ovii—Ba—Oxx | 57.15 (6) |
Baii—Ba—Bi3vii | 54.7356 (7) | Ovii—Ba—Oxxi | 90.053 (3) |
Baii—Ba—Bi3viii | 54.7356 (7) | Oxv—Ba—Oxvi | 62.83 (6) |
Baii—Ba—Bi3ix | 125.2644 (7) | Oxv—Ba—Oxvii | 119.9695 (13) |
Baii—Ba—Bi5 | 54.7356 (7) | Oxv—Ba—Oxviii | 176.52 (7) |
Baii—Ba—Bi5x | 125.2644 (7) | Oxv—Ba—Oxix | 119.9695 (13) |
Baii—Ba—Bi5xi | 125.2644 (7) | Oxv—Ba—Oxx | 90.053 (2) |
Baii—Ba—Bi5xii | 54.7356 (7) | Oxv—Ba—Oxxi | 57.15 (6) |
Baii—Ba—O | 134.9736 (13) | Oxvi—Ba—Oxvii | 90.053 (3) |
Baii—Ba—Oxiii | 134.9736 (13) | Oxvi—Ba—Oxviii | 119.9695 (13) |
Baii—Ba—Oxiv | 88.26 (4) | Oxvi—Ba—Oxix | 57.15 (6) |
Baii—Ba—Ovii | 45.0264 (13) | Oxvi—Ba—Oxx | 119.9695 (13) |
Baii—Ba—Oxv | 91.74 (4) | Oxvi—Ba—Oxxi | 119.9695 (15) |
Baii—Ba—Oxvi | 45.0264 (13) | Oxvii—Ba—Oxviii | 62.83 (6) |
Baii—Ba—Oxvii | 45.0264 (13) | Oxvii—Ba—Oxix | 62.83 (6) |
Baii—Ba—Oxviii | 91.74 (4) | Oxvii—Ba—Oxx | 57.15 (6) |
Baii—Ba—Oxix | 45.0264 (13) | Oxvii—Ba—Oxxi | 119.9695 (15) |
Baii—Ba—Oxx | 88.26 (4) | Oxviii—Ba—Oxix | 62.83 (6) |
Baii—Ba—Oxxi | 134.9736 (13) | Oxviii—Ba—Oxx | 90.053 (2) |
Baiii—Ba—Baiv | 180.0 | Oxviii—Ba—Oxxi | 119.9695 (13) |
Baiii—Ba—Bav | 90.0 | Oxix—Ba—Oxx | 119.9695 (13) |
Baiii—Ba—Bavi | 90.0 | Oxix—Ba—Oxxi | 176.52 (7) |
Baiii—Ba—Bi3 | 54.7356 (3) | Oxx—Ba—Oxxi | 62.83 (6) |
Baiii—Ba—Bi3vii | 54.7356 (3) | Ba—Bi3—Bai | 70.5288 (13) |
Baiii—Ba—Bi3viii | 125.2644 (3) | Ba—Bi3—Baiii | 70.5288 (7) |
Baiii—Ba—Bi3ix | 125.2644 (3) | Ba—Bi3—Bav | 70.5288 (7) |
Baiii—Ba—Bi5 | 125.2644 (3) | Ba—Bi3—Baxxiii | 109.4712 (7) |
Baiii—Ba—Bi5x | 125.2644 (3) | Ba—Bi3—Baxxiv | 109.4712 (13) |
Baiii—Ba—Bi5xi | 54.7356 (3) | Ba—Bi3—Baxxv | 109.4712 (7) |
Baiii—Ba—Bi5xii | 54.7356 (3) | Ba—Bi3—Baxxvi | 180.0 |
Baiii—Ba—O | 91.74 (4) | Ba—Bi3—O | 54.7356 (3) |
Baiii—Ba—Oxiii | 45.0264 (13) | Ba—Bi3—Oxiii | 54.7356 (3) |
Baiii—Ba—Oxiv | 45.0264 (11) | Ba—Bi3—Oxiv | 54.7356 (7) |
Baiii—Ba—Ovii | 91.74 (4) | Ba—Bi3—Oxxv | 125.2644 (7) |
Baiii—Ba—Oxv | 45.0264 (11) | Ba—Bi3—Oxxvii | 125.2644 (3) |
Baiii—Ba—Oxvi | 45.0264 (13) | Ba—Bi3—Oxxviii | 125.2644 (3) |
Baiii—Ba—Oxvii | 134.9736 (13) | Bai—Bi3—Baiii | 109.4712 (7) |
Baiii—Ba—Oxviii | 134.9736 (11) | Bai—Bi3—Bav | 109.4712 (7) |
Baiii—Ba—Oxix | 88.26 (4) | Bai—Bi3—Baxxiii | 70.5288 (7) |
Baiii—Ba—Oxx | 134.9736 (11) | Bai—Bi3—Baxxiv | 180.0 |
Baiii—Ba—Oxxi | 88.26 (4) | Bai—Bi3—Baxxv | 70.5288 (7) |
Baiv—Ba—Bav | 90.0 | Bai—Bi3—Baxxvi | 109.4712 (13) |
Baiv—Ba—Bavi | 90.0 | Bai—Bi3—O | 54.7356 (3) |
Baiv—Ba—Bi3 | 125.2644 (3) | Bai—Bi3—Oxiii | 54.7356 (3) |
Baiv—Ba—Bi3vii | 125.2644 (3) | Bai—Bi3—Oxiv | 125.2644 (7) |
Baiv—Ba—Bi3viii | 54.7356 (3) | Bai—Bi3—Oxxv | 54.7356 (7) |
Baiv—Ba—Bi3ix | 54.7356 (3) | Bai—Bi3—Oxxvii | 125.2644 (3) |
Baiv—Ba—Bi5 | 54.7356 (3) | Bai—Bi3—Oxxviii | 125.2644 (3) |
Baiv—Ba—Bi5x | 54.7356 (3) | Baiii—Bi3—Bav | 109.4712 (13) |
Baiv—Ba—Bi5xi | 125.2644 (3) | Baiii—Bi3—Baxxiii | 70.5288 (13) |
Baiv—Ba—Bi5xii | 125.2644 (3) | Baiii—Bi3—Baxxiv | 70.5288 (7) |
Baiv—Ba—O | 88.26 (4) | Baiii—Bi3—Baxxv | 180.0 |
Baiv—Ba—Oxiii | 134.9736 (13) | Baiii—Bi3—Baxxvi | 109.4712 (7) |
Baiv—Ba—Oxiv | 134.9736 (11) | Baiii—Bi3—O | 125.2644 (3) |
Baiv—Ba—Ovii | 88.26 (4) | Baiii—Bi3—Oxiii | 54.7356 (3) |
Baiv—Ba—Oxv | 134.9736 (11) | Baiii—Bi3—Oxiv | 54.7356 (7) |
Baiv—Ba—Oxvi | 134.9736 (13) | Baiii—Bi3—Oxxv | 125.2644 (7) |
Baiv—Ba—Oxvii | 45.0264 (13) | Baiii—Bi3—Oxxvii | 54.7356 (3) |
Baiv—Ba—Oxviii | 45.0264 (11) | Baiii—Bi3—Oxxviii | 125.2644 (3) |
Baiv—Ba—Oxix | 91.74 (4) | Bav—Bi3—Baxxiii | 180.0 |
Baiv—Ba—Oxx | 45.0264 (11) | Bav—Bi3—Baxxiv | 70.5288 (7) |
Baiv—Ba—Oxxi | 91.74 (4) | Bav—Bi3—Baxxv | 70.5288 (13) |
Bav—Ba—Bavi | 180.0 | Bav—Bi3—Baxxvi | 109.4712 (7) |
Bav—Ba—Bi3 | 54.7356 (3) | Bav—Bi3—O | 54.7356 (3) |
Bav—Ba—Bi3vii | 125.2644 (3) | Bav—Bi3—Oxiii | 125.2644 (3) |
Bav—Ba—Bi3viii | 54.7356 (3) | Bav—Bi3—Oxiv | 54.7356 (7) |
Bav—Ba—Bi3ix | 125.2644 (3) | Bav—Bi3—Oxxv | 125.2644 (7) |
Bav—Ba—Bi5 | 125.2644 (3) | Bav—Bi3—Oxxvii | 125.2644 (3) |
Bav—Ba—Bi5x | 54.7356 (3) | Bav—Bi3—Oxxviii | 54.7356 (3) |
Bav—Ba—Bi5xi | 125.2644 (3) | Baxxiii—Bi3—Baxxiv | 109.4712 (7) |
Bav—Ba—Bi5xii | 54.7356 (3) | Baxxiii—Bi3—Baxxv | 109.4712 (13) |
Bav—Ba—O | 45.0264 (13) | Baxxiii—Bi3—Baxxvi | 70.5288 (7) |
Bav—Ba—Oxiii | 91.74 (4) | Baxxiii—Bi3—O | 125.2644 (3) |
Bav—Ba—Oxiv | 45.0264 (11) | Baxxiii—Bi3—Oxiii | 54.7356 (3) |
Bav—Ba—Ovii | 134.9736 (13) | Baxxiii—Bi3—Oxiv | 125.2644 (7) |
Bav—Ba—Oxv | 134.9736 (11) | Baxxiii—Bi3—Oxxv | 54.7356 (7) |
Bav—Ba—Oxvi | 88.26 (4) | Baxxiii—Bi3—Oxxvii | 54.7356 (3) |
Bav—Ba—Oxvii | 91.74 (4) | Baxxiii—Bi3—Oxxviii | 125.2644 (3) |
Bav—Ba—Oxviii | 45.0264 (11) | Baxxiv—Bi3—Baxxv | 109.4712 (7) |
Bav—Ba—Oxix | 45.0264 (13) | Baxxiv—Bi3—Baxxvi | 70.5288 (13) |
Bav—Ba—Oxx | 134.9736 (11) | Baxxiv—Bi3—O | 125.2644 (3) |
Bav—Ba—Oxxi | 134.9736 (13) | Baxxiv—Bi3—Oxiii | 125.2644 (3) |
Bavi—Ba—Bi3 | 125.2644 (3) | Baxxiv—Bi3—Oxiv | 54.7356 (7) |
Bavi—Ba—Bi3vii | 54.7356 (3) | Baxxiv—Bi3—Oxxv | 125.2644 (7) |
Bavi—Ba—Bi3viii | 125.2644 (3) | Baxxiv—Bi3—Oxxvii | 54.7356 (3) |
Bavi—Ba—Bi3ix | 54.7356 (3) | Baxxiv—Bi3—Oxxviii | 54.7356 (3) |
Bavi—Ba—Bi5 | 54.7356 (3) | Baxxv—Bi3—Baxxvi | 70.5288 (7) |
Bavi—Ba—Bi5x | 125.2644 (3) | Baxxv—Bi3—O | 54.7356 (3) |
Bavi—Ba—Bi5xi | 54.7356 (3) | Baxxv—Bi3—Oxiii | 125.2644 (3) |
Bavi—Ba—Bi5xii | 125.2644 (3) | Baxxv—Bi3—Oxiv | 125.2644 (7) |
Bavi—Ba—O | 134.9736 (13) | Baxxv—Bi3—Oxxv | 54.7356 (7) |
Bavi—Ba—Oxiii | 88.26 (4) | Baxxv—Bi3—Oxxvii | 125.2644 (3) |
Bavi—Ba—Oxiv | 134.9736 (11) | Baxxv—Bi3—Oxxviii | 54.7356 (3) |
Bavi—Ba—Ovii | 45.0264 (13) | Baxxvi—Bi3—O | 125.2644 (3) |
Bavi—Ba—Oxv | 45.0264 (11) | Baxxvi—Bi3—Oxiii | 125.2644 (3) |
Bavi—Ba—Oxvi | 91.74 (4) | Baxxvi—Bi3—Oxiv | 125.2644 (7) |
Bavi—Ba—Oxvii | 88.26 (4) | Baxxvi—Bi3—Oxxv | 54.7356 (7) |
Bavi—Ba—Oxviii | 134.9736 (11) | Baxxvi—Bi3—Oxxvii | 54.7356 (3) |
Bavi—Ba—Oxix | 134.9736 (13) | Baxxvi—Bi3—Oxxviii | 54.7356 (3) |
Bavi—Ba—Oxx | 45.0264 (11) | O—Bi3—Oxiii | 90.0 |
Bavi—Ba—Oxxi | 45.0264 (13) | O—Bi3—Oxiv | 90.0 |
Bi3—Ba—Bi3vii | 109.4712 (7) | O—Bi3—Oxxv | 90.0 |
Bi3—Ba—Bi3viii | 109.4712 (7) | O—Bi3—Oxxvii | 180.0 |
Bi3—Ba—Bi3ix | 109.4712 (13) | O—Bi3—Oxxviii | 90.0 |
Bi3—Ba—Bi5 | 180.0 | Oxiii—Bi3—Oxiv | 90.0 |
Bi3—Ba—Bi5x | 70.5288 (7) | Oxiii—Bi3—Oxxv | 90.0 |
Bi3—Ba—Bi5xi | 70.5288 (7) | Oxiii—Bi3—Oxxvii | 90.0 |
Bi3—Ba—Bi5xii | 70.5288 (13) | Oxiii—Bi3—Oxxviii | 180.0 |
Bi3—Ba—O | 37.00 (4) | Oxiv—Bi3—Oxxv | 180.0 |
Bi3—Ba—Oxiii | 37.00 (4) | Oxiv—Bi3—Oxxvii | 90.0 |
Bi3—Ba—Oxiv | 37.00 (4) | Oxiv—Bi3—Oxxviii | 90.0 |
Bi3—Ba—Ovii | 146.47 (4) | Oxxv—Bi3—Oxxvii | 90.0 |
Bi3—Ba—Oxv | 89.00 (2) | Oxxv—Bi3—Oxxviii | 90.0 |
Bi3—Ba—Oxvi | 89.00 (2) | Oxxvii—Bi3—Oxxviii | 90.0 |
Bi3—Ba—Oxvii | 146.47 (4) | Ba—Bi5—Baii | 70.5288 (13) |
Bi3—Ba—Oxviii | 89.00 (2) | Ba—Bi5—Baiv | 70.5288 (7) |
Bi3—Ba—Oxix | 89.00 (2) | Ba—Bi5—Bavi | 70.5288 (7) |
Bi3—Ba—Oxx | 146.47 (4) | Ba—Bi5—Baxxix | 109.4712 (7) |
Bi3—Ba—Oxxi | 89.00 (2) | Ba—Bi5—Baxxx | 109.4712 (13) |
Bi3vii—Ba—Bi3viii | 109.4712 (13) | Ba—Bi5—Baxxxi | 109.4712 (7) |
Bi3vii—Ba—Bi3ix | 109.4712 (7) | Ba—Bi5—Baxxxii | 180.0 |
Bi3vii—Ba—Bi5 | 70.5288 (7) | Ba—Bi5—Ovii | 54.7356 (3) |
Bi3vii—Ba—Bi5x | 180.0 | Ba—Bi5—Oxxxiii | 125.2644 (3) |
Bi3vii—Ba—Bi5xi | 70.5288 (13) | Ba—Bi5—Oxvii | 54.7356 (3) |
Bi3vii—Ba—Bi5xii | 70.5288 (7) | Ba—Bi5—Oxxxiv | 125.2644 (3) |
Bi3vii—Ba—O | 146.47 (4) | Ba—Bi5—Oxx | 54.7356 (7) |
Bi3vii—Ba—Oxiii | 89.00 (2) | Ba—Bi5—Oxxxv | 125.2644 (7) |
Bi3vii—Ba—Oxiv | 89.00 (2) | Baii—Bi5—Baiv | 109.4712 (7) |
Bi3vii—Ba—Ovii | 37.00 (4) | Baii—Bi5—Bavi | 109.4712 (7) |
Bi3vii—Ba—Oxv | 37.00 (4) | Baii—Bi5—Baxxix | 70.5288 (7) |
Bi3vii—Ba—Oxvi | 37.00 (4) | Baii—Bi5—Baxxx | 180.0 |
Bi3vii—Ba—Oxvii | 89.00 (2) | Baii—Bi5—Baxxxi | 70.5288 (7) |
Bi3vii—Ba—Oxviii | 146.47 (4) | Baii—Bi5—Baxxxii | 109.4712 (13) |
Bi3vii—Ba—Oxix | 89.00 (2) | Baii—Bi5—Ovii | 54.7356 (3) |
Bi3vii—Ba—Oxx | 89.00 (2) | Baii—Bi5—Oxxxiii | 125.2644 (3) |
Bi3vii—Ba—Oxxi | 89.00 (2) | Baii—Bi5—Oxvii | 54.7356 (3) |
Bi3viii—Ba—Bi3ix | 109.4712 (7) | Baii—Bi5—Oxxxiv | 125.2644 (3) |
Bi3viii—Ba—Bi5 | 70.5288 (7) | Baii—Bi5—Oxx | 125.2644 (7) |
Bi3viii—Ba—Bi5x | 70.5288 (13) | Baii—Bi5—Oxxxv | 54.7356 (7) |
Bi3viii—Ba—Bi5xi | 180.0 | Baiv—Bi5—Bavi | 109.4712 (13) |
Bi3viii—Ba—Bi5xii | 70.5288 (7) | Baiv—Bi5—Baxxix | 70.5288 (13) |
Bi3viii—Ba—O | 89.00 (2) | Baiv—Bi5—Baxxx | 70.5288 (7) |
Bi3viii—Ba—Oxiii | 146.47 (4) | Baiv—Bi5—Baxxxi | 180.0 |
Bi3viii—Ba—Oxiv | 89.00 (2) | Baiv—Bi5—Baxxxii | 109.4712 (7) |
Bi3viii—Ba—Ovii | 89.00 (2) | Baiv—Bi5—Ovii | 125.2644 (3) |
Bi3viii—Ba—Oxv | 146.47 (4) | Baiv—Bi5—Oxxxiii | 54.7356 (3) |
Bi3viii—Ba—Oxvi | 89.00 (2) | Baiv—Bi5—Oxvii | 54.7356 (3) |
Bi3viii—Ba—Oxvii | 37.00 (4) | Baiv—Bi5—Oxxxiv | 125.2644 (3) |
Bi3viii—Ba—Oxviii | 37.00 (4) | Baiv—Bi5—Oxx | 54.7356 (7) |
Bi3viii—Ba—Oxix | 37.00 (4) | Baiv—Bi5—Oxxxv | 125.2644 (7) |
Bi3viii—Ba—Oxx | 89.00 (2) | Bavi—Bi5—Baxxix | 180.0 |
Bi3viii—Ba—Oxxi | 146.47 (4) | Bavi—Bi5—Baxxx | 70.5288 (7) |
Bi3ix—Ba—Bi5 | 70.5288 (13) | Bavi—Bi5—Baxxxi | 70.5288 (13) |
Bi3ix—Ba—Bi5x | 70.5288 (7) | Bavi—Bi5—Baxxxii | 109.4712 (7) |
Bi3ix—Ba—Bi5xi | 70.5288 (7) | Bavi—Bi5—Ovii | 54.7356 (3) |
Bi3ix—Ba—Bi5xii | 180.0 | Bavi—Bi5—Oxxxiii | 125.2644 (3) |
Bi3ix—Ba—O | 89.00 (2) | Bavi—Bi5—Oxvii | 125.2644 (3) |
Bi3ix—Ba—Oxiii | 89.00 (2) | Bavi—Bi5—Oxxxiv | 54.7356 (3) |
Bi3ix—Ba—Oxiv | 146.47 (4) | Bavi—Bi5—Oxx | 54.7356 (7) |
Bi3ix—Ba—Ovii | 89.00 (2) | Bavi—Bi5—Oxxxv | 125.2644 (7) |
Bi3ix—Ba—Oxv | 89.00 (2) | Baxxix—Bi5—Baxxx | 109.4712 (7) |
Bi3ix—Ba—Oxvi | 146.47 (4) | Baxxix—Bi5—Baxxxi | 109.4712 (13) |
Bi3ix—Ba—Oxvii | 89.00 (2) | Baxxix—Bi5—Baxxxii | 70.5288 (7) |
Bi3ix—Ba—Oxviii | 89.00 (2) | Baxxix—Bi5—Ovii | 125.2644 (3) |
Bi3ix—Ba—Oxix | 146.47 (4) | Baxxix—Bi5—Oxxxiii | 54.7356 (3) |
Bi3ix—Ba—Oxx | 37.00 (4) | Baxxix—Bi5—Oxvii | 54.7356 (3) |
Bi3ix—Ba—Oxxi | 37.00 (4) | Baxxix—Bi5—Oxxxiv | 125.2644 (3) |
Bi5—Ba—Bi5x | 109.4712 (7) | Baxxix—Bi5—Oxx | 125.2644 (7) |
Bi5—Ba—Bi5xi | 109.4712 (7) | Baxxix—Bi5—Oxxxv | 54.7356 (7) |
Bi5—Ba—Bi5xii | 109.4712 (13) | Baxxx—Bi5—Baxxxi | 109.4712 (7) |
Bi5—Ba—O | 143.00 (4) | Baxxx—Bi5—Baxxxii | 70.5288 (13) |
Bi5—Ba—Oxiii | 143.00 (4) | Baxxx—Bi5—Ovii | 125.2644 (3) |
Bi5—Ba—Oxiv | 143.00 (4) | Baxxx—Bi5—Oxxxiii | 54.7356 (3) |
Bi5—Ba—Ovii | 33.53 (4) | Baxxx—Bi5—Oxvii | 125.2644 (3) |
Bi5—Ba—Oxv | 91.00 (2) | Baxxx—Bi5—Oxxxiv | 54.7356 (3) |
Bi5—Ba—Oxvi | 91.00 (2) | Baxxx—Bi5—Oxx | 54.7356 (7) |
Bi5—Ba—Oxvii | 33.53 (4) | Baxxx—Bi5—Oxxxv | 125.2644 (7) |
Bi5—Ba—Oxviii | 91.00 (2) | Baxxxi—Bi5—Baxxxii | 70.5288 (7) |
Bi5—Ba—Oxix | 91.00 (2) | Baxxxi—Bi5—Ovii | 54.7356 (3) |
Bi5—Ba—Oxx | 33.53 (4) | Baxxxi—Bi5—Oxxxiii | 125.2644 (3) |
Bi5—Ba—Oxxi | 91.00 (2) | Baxxxi—Bi5—Oxvii | 125.2644 (3) |
Bi5x—Ba—Bi5xi | 109.4712 (13) | Baxxxi—Bi5—Oxxxiv | 54.7356 (3) |
Bi5x—Ba—Bi5xii | 109.4712 (7) | Baxxxi—Bi5—Oxx | 125.2644 (7) |
Bi5x—Ba—O | 33.53 (4) | Baxxxi—Bi5—Oxxxv | 54.7356 (7) |
Bi5x—Ba—Oxiii | 91.00 (2) | Baxxxii—Bi5—Ovii | 125.2644 (3) |
Bi5x—Ba—Oxiv | 91.00 (2) | Baxxxii—Bi5—Oxxxiii | 54.7356 (3) |
Bi5x—Ba—Ovii | 143.00 (4) | Baxxxii—Bi5—Oxvii | 125.2644 (3) |
Bi5x—Ba—Oxv | 143.00 (4) | Baxxxii—Bi5—Oxxxiv | 54.7356 (3) |
Bi5x—Ba—Oxvi | 143.00 (4) | Baxxxii—Bi5—Oxx | 125.2644 (7) |
Bi5x—Ba—Oxvii | 91.00 (2) | Baxxxii—Bi5—Oxxxv | 54.7356 (7) |
Bi5x—Ba—Oxviii | 33.53 (4) | Ovii—Bi5—Oxxxiii | 180.0 |
Bi5x—Ba—Oxix | 91.00 (2) | Ovii—Bi5—Oxvii | 90.0 |
Bi5x—Ba—Oxx | 91.00 (2) | Ovii—Bi5—Oxxxiv | 90.0 |
Bi5x—Ba—Oxxi | 91.00 (2) | Ovii—Bi5—Oxx | 90.0 |
Bi5xi—Ba—Bi5xii | 109.4712 (7) | Ovii—Bi5—Oxxxv | 90.0 |
Bi5xi—Ba—O | 91.00 (2) | Oxxxiii—Bi5—Oxvii | 90.0 |
Bi5xi—Ba—Oxiii | 33.53 (4) | Oxxxiii—Bi5—Oxxxiv | 90.0 |
Bi5xi—Ba—Oxiv | 91.00 (2) | Oxxxiii—Bi5—Oxx | 90.0 |
Bi5xi—Ba—Ovii | 91.00 (2) | Oxxxiii—Bi5—Oxxxv | 90.0 |
Bi5xi—Ba—Oxv | 33.53 (4) | Oxvii—Bi5—Oxxxiv | 180.0 |
Bi5xi—Ba—Oxvi | 91.00 (2) | Oxvii—Bi5—Oxx | 90.0 |
Bi5xi—Ba—Oxvii | 143.00 (4) | Oxvii—Bi5—Oxxxv | 90.0 |
Bi5xi—Ba—Oxviii | 143.00 (4) | Oxxxiv—Bi5—Oxx | 90.0 |
Bi5xi—Ba—Oxix | 143.00 (4) | Oxxxiv—Bi5—Oxxxv | 90.0 |
Bi5xi—Ba—Oxx | 91.00 (2) | Oxx—Bi5—Oxxxv | 180.0 |
Bi5xi—Ba—Oxxi | 33.53 (4) | Ba—O—Bai | 89.947 (3) |
Bi5xii—Ba—O | 91.00 (2) | Ba—O—Bav | 89.947 (3) |
Bi5xii—Ba—Oxiii | 91.00 (2) | Ba—O—Baxxv | 176.52 (7) |
Bi5xii—Ba—Oxiv | 33.53 (4) | Ba—O—Bi3 | 88.26 (4) |
Bi5xii—Ba—Ovii | 91.00 (2) | Ba—O—Bi5x | 91.74 (4) |
Bi5xii—Ba—Oxv | 91.00 (2) | Bai—O—Bav | 176.52 (7) |
Bi5xii—Ba—Oxvi | 33.53 (4) | Bai—O—Baxxv | 89.947 (3) |
Bi5xii—Ba—Oxvii | 91.00 (2) | Bai—O—Bi3 | 88.26 (4) |
Bi5xii—Ba—Oxviii | 91.00 (2) | Bai—O—Bi5x | 91.74 (4) |
Bi5xii—Ba—Oxix | 33.53 (4) | Bav—O—Baxxv | 89.947 (3) |
Bi5xii—Ba—Oxx | 143.00 (4) | Bav—O—Bi3 | 88.26 (4) |
Bi5xii—Ba—Oxxi | 143.00 (4) | Bav—O—Bi5x | 91.74 (4) |
O—Ba—Oxiii | 62.83 (6) | Baxxv—O—Bi3 | 88.26 (4) |
O—Ba—Oxiv | 62.83 (6) | Baxxv—O—Bi5x | 91.74 (4) |
O—Ba—Ovii | 176.52 (7) | Bi3—O—Bi5x | 180.0 |
O—Ba—Oxv | 119.9695 (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, y−1/2, z−1/2; (xi) x−1/2, y, z−1/2; (xii) x−1/2, y−1/2, 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. |
Ba2BiO6Sb | β = 90.2161 (10)° |
Mr = 701.38 | V = 310.71 (2) Å3 |
Monoclinic, I2/m | Z = 2 |
a = 6.06777 (12) Å | ? radiation, λ = ? Å |
b = 6.01862 (11) Å | T = 4 K |
c = 8.50818 (16) Å | ?, ? × ? × ? mm |
Least-squares matrix: full | 4404 data points |
Rp = 0.048 | Profile 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 = 0.056 | 44 parameters |
Rexp = 0.034 | 0 restraints |
R(F2) = 0.09490 | (Δ/σ)max = 0.02 |
χ2 = 5.856 | Background 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 |
Ba2BiO6Sb | β = 90.2161 (10)° |
Mr = 701.38 | V = 310.71 (2) Å3 |
Monoclinic, I2/m | Z = 2 |
a = 6.06777 (12) Å | ? radiation, λ = ? Å |
b = 6.01862 (11) Å | T = 4 K |
c = 8.50818 (16) Å | ?, ? × ? × ? mm |
Rp = 0.048 | χ2 = 5.856 |
Rwp = 0.056 | 4404 data points |
Rexp = 0.034 | 44 parameters |
R(F2) = 0.09490 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
Ba | 0.5025 (4) | 0.0 | 0.2484 (4) | 0.0047 (3)* | |
Bi | 0.0 | 0.0 | 0.0 | 0.0034 (4)* | |
Sb | 0.0 | 0.0 | 0.5 | 0.0107 (7)* | |
O1 | 0.0512 (3) | 0.0 | 0.2685 (3) | 0.01131 | |
O2 | 0.2697 (2) | 0.2660 (3) | −0.02718 (15) | 0.01184 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0062 (10) | 0.0154 (15) | 0.0123 (14) | 0.0 | 0.0002 (11) | 0.0 |
O2 | 0.0109 (7) | 0.0177 (10) | 0.0069 (8) | −0.0004 (6) | −0.0072 (6) | 0.0004 (10) |
Ba—Bai | 4.227 (6) | Bi—Baiv | 3.6930 (19) |
Ba—Baii | 4.281 (6) | Bi—O1 | 2.304 (2) |
Ba—Baiii | 4.295 (3) | Bi—O1xvii | 2.304 (2) |
Ba—Baiv | 4.295 (3) | Bi—O2 | 2.3015 (14) |
Ba—Bav | 4.252 (3) | Bi—O2xvii | 2.3015 (14) |
Ba—Bavi | 4.252 (3) | Bi—O2xx | 2.3015 (14) |
Ba—Bi | 3.703 (3) | Bi—O2xiii | 2.3015 (14) |
Ba—Bivii | 3.692 (3) | Sb—Baxvi | 3.694 (3) |
Ba—Biviii | 3.6930 (19) | Sb—Ba | 3.732 (3) |
Ba—Biix | 3.6930 (19) | Sb—Baxxi | 3.732 (3) |
Ba—Sb | 3.732 (3) | Sb—Baii | 3.694 (3) |
Ba—Sbvii | 3.694 (3) | Sb—Baxxii | 3.6774 (18) |
Ba—Sbx | 3.6774 (18) | Sb—Baxxiii | 3.6774 (18) |
Ba—Sbxi | 3.6774 (18) | Sb—Baiii | 3.6774 (18) |
Ba—O1 | 2.744 (3) | Sb—Baiv | 3.6774 (18) |
Ba—O1vii | 3.333 (3) | Sb—O1 | 1.995 (2) |
Ba—O1iii | 3.0302 (4) | Sb—O1xxi | 1.995 (2) |
Ba—O1iv | 3.0302 (4) | Sb—O2xxii | 1.9969 (14) |
Ba—O2 | 3.167 (3) | Sb—O2iii | 1.9969 (14) |
Ba—O2i | 2.835 (3) | Sb—O2xiv | 1.9969 (14) |
Ba—O2xii | 2.835 (3) | Sb—O2xxiv | 1.9969 (14) |
Ba—O2xiii | 3.167 (3) | O1—Baxvi | 3.333 (3) |
Ba—O2viii | 2.870 (3) | O1—Ba | 2.744 (3) |
Ba—O2iii | 3.220 (3) | O1—Baiii | 3.0302 (4) |
Ba—O2xiv | 3.220 (3) | O1—Baiv | 3.0302 (4) |
Ba—O2xv | 2.870 (3) | O1—Bi | 2.304 (2) |
Bi—Baxvi | 3.692 (3) | O1—Sb | 1.995 (2) |
Bi—Ba | 3.703 (3) | O2—Ba | 3.167 (3) |
Bi—Baxvii | 3.703 (3) | O2—Bai | 2.835 (3) |
Bi—Bai | 3.692 (3) | O2—Baxix | 2.870 (3) |
Bi—Baxviii | 3.6930 (19) | O2—Baiv | 3.220 (3) |
Bi—Baxix | 3.6930 (19) | O2—Bi | 2.3015 (14) |
Bi—Baiii | 3.6930 (19) | O2—Sbxi | 1.9969 (14) |
Bai—Ba—Baii | 179.1971 (18) | O2i—Ba—O2xii | 68.76 (10) |
Bai—Ba—Baiii | 90.22 (10) | O2i—Ba—O2viii | 116.31 (8) |
Bai—Ba—Baiv | 90.22 (10) | O2i—Ba—O2xxv | 83.62 (5) |
Bai—Ba—Bav | 90.49 (9) | O2xii—Ba—O2viii | 83.62 (5) |
Bai—Ba—Bavi | 90.49 (9) | O2xii—Ba—O2xxv | 116.31 (8) |
Bai—Ba—Bi | 55.01 (6) | O2viii—Ba—O2xxv | 58.79 (10) |
Bai—Ba—Bivii | 55.26 (6) | Baxvi—Bi—Ba | 110.27 (8) |
Bai—Ba—Biviii | 125.42 (4) | Baxvi—Bi—Baxvii | 69.73 (8) |
Bai—Ba—Biix | 125.42 (4) | Baxvi—Bi—Bai | 180.0 |
Bai—Ba—Sb | 124.81 (10) | Baxvi—Bi—Baxviii | 109.69 (4) |
Bai—Ba—Sbvii | 125.60 (9) | Baxvi—Bi—Baxix | 109.69 (4) |
Bai—Ba—Sbx | 54.92 (4) | Baxvi—Bi—Baiii | 70.31 (4) |
Bai—Ba—Sbxi | 54.92 (4) | Baxvi—Bi—Baiv | 70.31 (4) |
Bai—Ba—O1 | 93.38 (10) | Baxvi—Bi—O1 | 62.60 (6) |
Bai—Ba—O1iii | 87.26 (8) | Baxvi—Bi—O1xvii | 117.40 (6) |
Bai—Ba—O1iv | 87.26 (8) | Baxvi—Bi—O2 | 129.86 (4) |
Bai—Ba—O2i | 48.52 (6) | Baxvi—Bi—O2xvii | 50.14 (4) |
Bai—Ba—O2xii | 48.52 (6) | Baxvi—Bi—O2xx | 50.14 (4) |
Bai—Ba—O2viii | 131.84 (8) | Baxvi—Bi—O2xiii | 129.86 (4) |
Bai—Ba—O2xxv | 131.84 (8) | Ba—Bi—Baxvii | 179.9802 |
Baii—Ba—Baiii | 89.20 (9) | Ba—Bi—Bai | 69.73 (8) |
Baii—Ba—Baiv | 89.20 (9) | Ba—Bi—Baxviii | 109.01 (4) |
Baii—Ba—Bav | 90.07 (10) | Ba—Bi—Baxix | 109.01 (4) |
Baii—Ba—Bavi | 90.07 (10) | Ba—Bi—Baiii | 70.99 (4) |
Baii—Ba—Bi | 124.19 (9) | Ba—Bi—Baiv | 70.99 (4) |
Baii—Ba—Bivii | 125.54 (10) | Ba—Bi—O1 | 47.67 (6) |
Baii—Ba—Biviii | 54.58 (4) | Ba—Bi—O1xvii | 132.33 (6) |
Baii—Ba—Biix | 54.58 (4) | Ba—Bi—O2 | 58.21 (4) |
Baii—Ba—Sb | 54.38 (6) | Ba—Bi—O2xvii | 121.79 (4) |
Baii—Ba—Sbvii | 55.21 (6) | Ba—Bi—O2xx | 121.79 (4) |
Baii—Ba—Sbx | 125.08 (4) | Ba—Bi—O2xiii | 58.21 (4) |
Baii—Ba—Sbxi | 125.08 (4) | Baxvii—Bi—Bai | 110.27 (8) |
Baii—Ba—O1 | 85.82 (9) | Baxvii—Bi—Baxviii | 70.99 (4) |
Baii—Ba—O1iii | 92.66 (8) | Baxvii—Bi—Baxix | 70.99 (4) |
Baii—Ba—O1iv | 92.66 (8) | Baxvii—Bi—Baiii | 109.01 (4) |
Baii—Ba—O2i | 132.01 (9) | Baxvii—Bi—Baiv | 109.01 (4) |
Baii—Ba—O2xii | 132.01 (9) | Baxvii—Bi—O1 | 132.33 (6) |
Baii—Ba—O2viii | 48.76 (7) | Baxvii—Bi—O1xvii | 47.67 (6) |
Baii—Ba—O2xxv | 48.76 (7) | Baxvii—Bi—O2 | 121.79 (4) |
Baiii—Ba—Baiv | 88.97 (9) | Baxvii—Bi—O2xvii | 58.21 (4) |
Baiii—Ba—Bav | 90.461 (2) | Baxvii—Bi—O2xx | 58.21 (4) |
Baiii—Ba—Bavi | 179.09 (14) | Baxvii—Bi—O2xiii | 121.79 (4) |
Baiii—Ba—Bi | 54.39 (6) | Bai—Bi—Baxviii | 70.31 (4) |
Baiii—Ba—Bivii | 126.05 (8) | Bai—Bi—Baxix | 70.31 (4) |
Baiii—Ba—Biviii | 54.62 (4) | Bai—Bi—Baiii | 109.69 (4) |
Baiii—Ba—Biix | 124.26 (10) | Bai—Bi—Baiv | 109.69 (4) |
Baiii—Ba—Sb | 53.99 (5) | Bai—Bi—O1 | 117.40 (6) |
Baiii—Ba—Sbvii | 125.30 (9) | Bai—Bi—O1xvii | 62.60 (6) |
Baiii—Ba—Sbx | 55.17 (4) | Bai—Bi—O2 | 50.14 (4) |
Baiii—Ba—Sbxi | 125.15 (11) | Bai—Bi—O2xvii | 129.86 (4) |
Baiii—Ba—O1 | 44.57 (4) | Bai—Bi—O2xx | 129.86 (4) |
Baiii—Ba—O1iii | 39.46 (3) | Bai—Bi—O2xiii | 50.14 (4) |
Baiii—Ba—O1iv | 128.29 (9) | Baxviii—Bi—Baxix | 109.15 (8) |
Baiii—Ba—O2i | 138.55 (15) | Baxviii—Bi—Baiii | 70.85 (8) |
Baiii—Ba—O2xii | 87.60 (6) | Baxviii—Bi—Baiv | 180.0 |
Baiii—Ba—O2viii | 93.05 (6) | Baxviii—Bi—O1 | 125.01 (4) |
Baiii—Ba—O2xxv | 137.83 (14) | Baxviii—Bi—O1xvii | 54.99 (4) |
Baiv—Ba—Bav | 179.09 (14) | Baxviii—Bi—O2 | 120.27 (7) |
Baiv—Ba—Bavi | 90.461 (2) | Baxviii—Bi—O2xvii | 129.01 (4) |
Baiv—Ba—Bi | 54.39 (6) | Baxviii—Bi—O2xx | 59.73 (7) |
Baiv—Ba—Bivii | 126.05 (8) | Baxviii—Bi—O2xiii | 50.99 (4) |
Baiv—Ba—Biviii | 124.26 (10) | Baxix—Bi—Baiii | 180.0 |
Baiv—Ba—Biix | 54.62 (4) | Baxix—Bi—Baiv | 70.85 (8) |
Baiv—Ba—Sb | 53.99 (5) | Baxix—Bi—O1 | 125.01 (4) |
Baiv—Ba—Sbvii | 125.30 (9) | Baxix—Bi—O1xvii | 54.99 (4) |
Baiv—Ba—Sbx | 125.15 (11) | Baxix—Bi—O2 | 50.99 (4) |
Baiv—Ba—Sbxi | 55.17 (4) | Baxix—Bi—O2xvii | 59.73 (7) |
Baiv—Ba—O1 | 44.57 (4) | Baxix—Bi—O2xx | 129.01 (4) |
Baiv—Ba—O1iii | 128.29 (9) | Baxix—Bi—O2xiii | 120.27 (7) |
Baiv—Ba—O1iv | 39.46 (3) | Baiii—Bi—Baiv | 109.15 (8) |
Baiv—Ba—O2i | 87.60 (6) | Baiii—Bi—O1 | 54.99 (4) |
Baiv—Ba—O2xii | 138.55 (15) | Baiii—Bi—O1xvii | 125.01 (4) |
Baiv—Ba—O2viii | 137.83 (14) | Baiii—Bi—O2 | 129.01 (4) |
Baiv—Ba—O2xxv | 93.05 (6) | Baiii—Bi—O2xvii | 120.27 (7) |
Bav—Ba—Bavi | 90.10 (9) | Baiii—Bi—O2xx | 50.99 (4) |
Bav—Ba—Bi | 125.71 (8) | Baiii—Bi—O2xiii | 59.73 (7) |
Bav—Ba—Bivii | 54.86 (6) | Baiv—Bi—O1 | 54.99 (4) |
Bav—Ba—Biviii | 54.83 (4) | Baiv—Bi—O1xvii | 125.01 (4) |
Bav—Ba—Biix | 125.27 (11) | Baiv—Bi—O2 | 59.73 (7) |
Bav—Ba—Sb | 125.11 (8) | Baiv—Bi—O2xvii | 50.99 (4) |
Bav—Ba—Sbvii | 54.59 (6) | Baiv—Bi—O2xx | 120.27 (7) |
Bav—Ba—Sbx | 54.96 (4) | Baiv—Bi—O2xiii | 129.01 (4) |
Bav—Ba—Sbxi | 125.74 (10) | O1—Bi—O1xvii | 180.0 |
Bav—Ba—O1 | 134.81 (5) | O1—Bi—O2 | 90.37 (5) |
Bav—Ba—O1iii | 51.19 (3) | O1—Bi—O2xvii | 89.63 (5) |
Bav—Ba—O1iv | 141.16 (9) | O1—Bi—O2xx | 89.63 (5) |
Bav—Ba—O2i | 93.30 (9) | O1—Bi—O2xiii | 90.37 (5) |
Bav—Ba—O2xii | 42.12 (5) | O1xvii—Bi—O2 | 89.63 (5) |
Bav—Ba—O2viii | 41.49 (5) | O1xvii—Bi—O2xvii | 90.37 (5) |
Bav—Ba—O2xxv | 86.89 (10) | O1xvii—Bi—O2xx | 90.37 (5) |
Bavi—Ba—Bi | 125.71 (8) | O1xvii—Bi—O2xiii | 89.63 (5) |
Bavi—Ba—Bivii | 54.86 (6) | O2—Bi—O2xvii | 91.87 (10) |
Bavi—Ba—Biviii | 125.27 (11) | O2—Bi—O2xx | 179.9604 |
Bavi—Ba—Biix | 54.83 (4) | O2—Bi—O2xiii | 88.13 (10) |
Bavi—Ba—Sb | 125.11 (8) | O2xvii—Bi—O2xx | 88.13 (10) |
Bavi—Ba—Sbvii | 54.59 (6) | O2xvii—Bi—O2xiii | 180.0 |
Bavi—Ba—Sbx | 125.74 (10) | O2xx—Bi—O2xiii | 91.87 (10) |
Bavi—Ba—Sbxi | 54.96 (4) | Baxvi—Sb—Ba | 109.59 (8) |
Bavi—Ba—O1 | 134.81 (5) | Baxvi—Sb—Baxxi | 70.41 (8) |
Bavi—Ba—O1iii | 141.16 (9) | Baxvi—Sb—Baii | 180.0 |
Bavi—Ba—O1iv | 51.19 (3) | Baxvi—Sb—Baxxii | 109.55 (4) |
Bavi—Ba—O2i | 42.12 (5) | Baxvi—Sb—Baxxiii | 109.55 (4) |
Bavi—Ba—O2xii | 93.30 (9) | Baxvi—Sb—Baiii | 70.45 (4) |
Bavi—Ba—O2viii | 86.89 (10) | Baxvi—Sb—Baiv | 70.45 (4) |
Bavi—Ba—O2xxv | 41.49 (5) | Baxvi—Sb—O1 | 63.76 (7) |
Bi—Ba—Bivii | 110.27 (8) | Baxvi—Sb—O1xxi | 116.24 (7) |
Bi—Ba—Biviii | 109.01 (4) | Baxvi—Sb—O2xxii | 50.43 (5) |
Bi—Ba—Biix | 109.01 (4) | Baxvi—Sb—O2iii | 129.57 (5) |
Bi—Ba—Sb | 69.80 (4) | Baxvi—Sb—O2xxvi | 129.57 (5) |
Bi—Ba—Sbvii | 179.3935 (9) | Baxvi—Sb—O2xxvii | 50.43 (5) |
Bi—Ba—Sbx | 70.76 (5) | Ba—Sb—Baxxi | 180.0 |
Bi—Ba—Sbxi | 70.76 (5) | Ba—Sb—Baii | 70.41 (8) |
Bi—Ba—O1 | 38.37 (5) | Ba—Sb—Baxxii | 109.16 (4) |
Bi—Ba—O1iii | 83.39 (7) | Ba—Sb—Baxxiii | 109.16 (4) |
Bi—Ba—O1iv | 83.39 (7) | Ba—Sb—Baiii | 70.84 (4) |
Bi—Ba—O2i | 91.35 (8) | Ba—Sb—Baiv | 70.84 (4) |
Bi—Ba—O2xii | 91.35 (8) | Ba—Sb—O1 | 45.83 (7) |
Bi—Ba—O2viii | 147.31 (5) | Ba—Sb—O1xxi | 134.17 (7) |
Bi—Ba—O2xxv | 147.31 (5) | Ba—Sb—O2xxii | 120.42 (5) |
Bivii—Ba—Biviii | 109.69 (4) | Ba—Sb—O2iii | 59.58 (5) |
Bivii—Ba—Biix | 109.69 (4) | Ba—Sb—O2xxvi | 59.58 (5) |
Bivii—Ba—Sb | 179.9287 (1) | Ba—Sb—O2xxvii | 120.42 (5) |
Bivii—Ba—Sbvii | 70.33 (4) | Baxxi—Sb—Baii | 109.59 (8) |
Bivii—Ba—Sbx | 70.88 (4) | Baxxi—Sb—Baxxii | 70.84 (4) |
Bivii—Ba—Sbxi | 70.88 (4) | Baxxi—Sb—Baxxiii | 70.84 (4) |
Bivii—Ba—O1 | 148.64 (11) | Baxxi—Sb—Baiii | 109.16 (4) |
Bivii—Ba—O1iii | 93.48 (6) | Baxxi—Sb—Baiv | 109.16 (4) |
Bivii—Ba—O1iv | 93.48 (6) | Baxxi—Sb—O1 | 134.17 (7) |
Bivii—Ba—O2i | 38.55 (4) | Baxxi—Sb—O1xxi | 45.83 (7) |
Bivii—Ba—O2xii | 38.55 (4) | Baxxi—Sb—O2xxii | 59.58 (5) |
Bivii—Ba—O2viii | 85.39 (5) | Baxxi—Sb—O2iii | 120.42 (5) |
Bivii—Ba—O2xxv | 85.39 (5) | Baxxi—Sb—O2xxvi | 120.42 (5) |
Biviii—Ba—Biix | 109.15 (8) | Baxxi—Sb—O2xxvii | 59.58 (5) |
Biviii—Ba—Sb | 70.27 (4) | Baii—Sb—Baxxii | 70.45 (4) |
Biviii—Ba—Sbvii | 70.69 (5) | Baii—Sb—Baxxiii | 70.45 (4) |
Biviii—Ba—Sbx | 70.5056 (15) | Baii—Sb—Baiii | 109.55 (4) |
Biviii—Ba—Sbxi | 179.4246 (7) | Baii—Sb—Baiv | 109.55 (4) |
Biviii—Ba—O1 | 87.58 (5) | Baii—Sb—O1 | 116.24 (7) |
Biviii—Ba—O1iii | 38.52 (5) | Baii—Sb—O1xxi | 63.76 (7) |
Biviii—Ba—O1iv | 146.73 (12) | Baii—Sb—O2xxii | 129.57 (5) |
Biviii—Ba—O2i | 148.00 (7) | Baii—Sb—O2iii | 50.43 (5) |
Biviii—Ba—O2xii | 85.86 (4) | Baii—Sb—O2xxvi | 50.43 (5) |
Biviii—Ba—O2viii | 38.55 (3) | Baii—Sb—O2xxvii | 129.57 (5) |
Biviii—Ba—O2xxv | 91.02 (9) | Baxxii—Sb—Baxxiii | 109.83 (8) |
Biix—Ba—Sb | 70.27 (4) | Baxxii—Sb—Baiii | 70.17 (8) |
Biix—Ba—Sbvii | 70.69 (5) | Baxxii—Sb—Baiv | 180.0 |
Biix—Ba—Sbx | 179.4243 (7) | Baxxii—Sb—O1 | 124.55 (4) |
Biix—Ba—Sbxi | 70.5056 (15) | Baxxii—Sb—O1xxi | 55.45 (4) |
Biix—Ba—O1 | 87.58 (5) | Baxxii—Sb—O2xxii | 59.38 (5) |
Biix—Ba—O1iii | 146.73 (12) | Baxxii—Sb—O2iii | 49.83 (7) |
Biix—Ba—O1iv | 38.52 (5) | Baxxii—Sb—O2xxvi | 120.62 (5) |
Biix—Ba—O2i | 85.86 (4) | Baxxii—Sb—O2xxvii | 130.17 (7) |
Biix—Ba—O2xii | 148.00 (7) | Baxxiii—Sb—Baiii | 179.972 |
Biix—Ba—O2viii | 91.02 (9) | Baxxiii—Sb—Baiv | 70.17 (8) |
Biix—Ba—O2xxv | 38.55 (3) | Baxxiii—Sb—O1 | 124.55 (4) |
Sb—Ba—Sbvii | 109.59 (8) | Baxxiii—Sb—O1xxi | 55.45 (4) |
Sb—Ba—Sbx | 109.16 (4) | Baxxiii—Sb—O2xxii | 130.17 (7) |
Sb—Ba—Sbxi | 109.16 (4) | Baxxiii—Sb—O2iii | 120.62 (5) |
Sb—Ba—O1 | 31.43 (5) | Baxxiii—Sb—O2xxvi | 49.83 (7) |
Sb—Ba—O1iii | 86.53 (6) | Baxxiii—Sb—O2xxvii | 59.38 (5) |
Sb—Ba—O1iv | 86.53 (6) | Baiii—Sb—Baiv | 109.83 (8) |
Sb—Ba—O2i | 141.48 (5) | Baiii—Sb—O1 | 55.45 (4) |
Sb—Ba—O2xii | 141.48 (5) | Baiii—Sb—O1xxi | 124.55 (4) |
Sb—Ba—O2viii | 94.55 (8) | Baiii—Sb—O2xxii | 49.83 (7) |
Sb—Ba—O2xxv | 94.55 (8) | Baiii—Sb—O2iii | 59.38 (5) |
Sbvii—Ba—Sbx | 109.55 (4) | Baiii—Sb—O2xxvi | 130.17 (7) |
Sbvii—Ba—Sbxi | 109.55 (4) | Baiii—Sb—O2xxvii | 120.62 (5) |
Sbvii—Ba—O1 | 141.02 (10) | Baiv—Sb—O1 | 55.45 (4) |
Sbvii—Ba—O1iii | 96.60 (7) | Baiv—Sb—O1xxi | 124.55 (4) |
Sbvii—Ba—O1iv | 96.60 (7) | Baiv—Sb—O2xxii | 120.62 (5) |
Sbvii—Ba—O2i | 89.15 (6) | Baiv—Sb—O2iii | 130.17 (7) |
Sbvii—Ba—O2xii | 89.15 (6) | Baiv—Sb—O2xxvi | 59.38 (5) |
Sbvii—Ba—O2viii | 32.44 (5) | Baiv—Sb—O2xxvii | 49.83 (7) |
Sbvii—Ba—O2xxv | 32.44 (5) | O1—Sb—O1xxi | 180.0 |
Sbx—Ba—Sbxi | 109.83 (8) | O1—Sb—O2xxii | 89.83 (6) |
Sbx—Ba—O1 | 91.94 (6) | O1—Sb—O2iii | 90.17 (6) |
Sbx—Ba—O1iii | 32.84 (5) | O1—Sb—O2xxvi | 90.17 (6) |
Sbx—Ba—O1iv | 141.74 (12) | O1—Sb—O2xxvii | 89.83 (6) |
Sbx—Ba—O2i | 94.67 (9) | O1xxi—Sb—O2xxii | 90.17 (6) |
Sbx—Ba—O2xii | 32.56 (3) | O1xxi—Sb—O2iii | 89.83 (6) |
Sbx—Ba—O2viii | 88.96 (3) | O1xxi—Sb—O2xxvi | 89.83 (6) |
Sbx—Ba—O2xxv | 141.73 (8) | O1xxi—Sb—O2xxvii | 90.17 (6) |
Sbxi—Ba—O1 | 91.94 (6) | O2xxii—Sb—O2iii | 90.28 (11) |
Sbxi—Ba—O1iii | 141.74 (12) | O2xxii—Sb—O2xxvi | 179.9802 |
Sbxi—Ba—O1iv | 32.84 (5) | O2xxii—Sb—O2xxvii | 89.72 (11) |
Sbxi—Ba—O2i | 32.56 (3) | O2iii—Sb—O2xxvi | 89.72 (11) |
Sbxi—Ba—O2xii | 94.67 (9) | O2iii—Sb—O2xxvii | 180.0 |
Sbxi—Ba—O2viii | 141.73 (8) | O2xxvi—Sb—O2xxvii | 90.28 (11) |
Sbxi—Ba—O2xxv | 88.96 (3) | Ba—O1—Baiii | 95.97 (5) |
O1—Ba—O1iii | 84.03 (5) | Ba—O1—Baiv | 95.97 (5) |
O1—Ba—O1iv | 84.03 (5) | Ba—O1—Bi | 93.96 (8) |
O1—Ba—O2i | 122.04 (9) | Ba—O1—Sb | 102.74 (9) |
O1—Ba—O2xii | 122.04 (9) | Baiii—O1—Baiv | 166.53 (12) |
O1—Ba—O2viii | 121.34 (9) | Baiii—O1—Bi | 86.50 (8) |
O1—Ba—O2xxv | 121.34 (9) | Baiii—O1—Sb | 91.71 (8) |
O1iii—Ba—O1iv | 166.53 (12) | Baiv—O1—Bi | 86.50 (8) |
O1iii—Ba—O2i | 125.58 (12) | Baiv—O1—Sb | 91.71 (8) |
O1iii—Ba—O2xii | 57.33 (5) | Bi—O1—Sb | 163.30 (9) |
O1iii—Ba—O2viii | 66.70 (5) | Bai—O2—Baxix | 96.38 (5) |
O1iii—Ba—O2xxv | 125.41 (12) | Bai—O2—Bi | 91.30 (5) |
O1iv—Ba—O2i | 57.33 (5) | Bai—O2—Sbxi | 97.61 (7) |
O1iv—Ba—O2xii | 125.58 (12) | Baxix—O2—Bi | 90.46 (5) |
O1iv—Ba—O2viii | 125.41 (12) | Baxix—O2—Sbxi | 97.14 (8) |
O1iv—Ba—O2xxv | 66.70 (5) | Bi—O2—Sbxi | 167.55 (7) |
Symmetry codes: (i) −x+1, y, −z; (ii) −x+1, y, −z+1; (iii) −x+1/2, y−1/2, −z+1/2; (iv) −x+1/2, y+1/2, −z+1/2; (v) −x+3/2, y−1/2, −z+1/2; (vi) −x+3/2, y+1/2, −z+1/2; (vii) x+1, y, z; (viii) x+1/2, y−1/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+1/2, y−1/2, z−1/2; (xi) x+1/2, y+1/2, z−1/2; (xii) −x+1, −y, −z; (xiii) x, −y, z; (xiv) −x−1/2, −y−1/2, −z−1/2; (xv) x−1/2, −y−1/2, z−1/2; (xvi) x−1, y, z; (xvii) −x, y, −z; (xviii) x−1/2, y−1/2, z−1/2; (xix) x−1/2, y+1/2, z−1/2; (xx) −x, −y, −z; (xxi) −x, y, −z+1; (xxii) x−1/2, y−1/2, z+1/2; (xxiii) x−1/2, y+1/2, z+1/2; (xxiv) x−3/2, −y−1/2, z−1/2; (xxv) x+1/2, −y+1/2, z+1/2; (xxvi) −x+1/2, −y+1/2, −z+1/2; (xxvii) x−1/2, −y+1/2, z+1/2. |
Ba2BiO6Sb | V = 469.66 (2) Å3 |
Mr = 701.38 | Z = 3 |
Trigonal, R3 | ? radiation, λ = ? Å |
a = 6.05716 (8) Å | T = 325 K |
c = 14.7813 (2) Å | ?, ? × ? × ? mm |
Least-squares matrix: full | 4404 data points |
Rp = 0.040 | Profile 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 = 0.050 | 35 parameters |
Rexp = 0.036 | 0 restraints |
R(F2) = 0.12803 | (Δ/σ)max = 0.02 |
χ2 = 4.121 | Background 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 |
Ba2BiO6Sb | V = 469.66 (2) Å3 |
Mr = 701.38 | Z = 3 |
Trigonal, R3 | ? radiation, λ = ? Å |
a = 6.05716 (8) Å | T = 325 K |
c = 14.7813 (2) Å | ?, ? × ? × ? mm |
Rp = 0.040 | χ2 = 4.121 |
Rwp = 0.050 | 4404 data points |
Rexp = 0.036 | 35 parameters |
R(F2) = 0.12803 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
BA1 | 0.0 | 0.0 | 0.2511 (2) | 0.0135 (3)* | |
BI2 | 0.0 | 0.0 | 0.0 | 0.0102 (4)* | |
SB3 | 0.0 | 0.0 | 0.5 | 0.0111 (6)* | |
O4 | 0.51973 (18) | −0.0241 (2) | 0.24381 (10) | 0.0256 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O4 | 0.0309 (13) | 0.0225 (8) | 0.0237 (5) | 0.0137 (11) | −0.0063 (11) | −0.0082 (5) |
BA1—BA1i | 4.260 (4) | BI2—BA1xii | 3.7025 (11) |
BA1—BA1ii | 4.260 (4) | BI2—BA1iv | 3.7025 (11) |
BA1—BA1iii | 4.260 (4) | BI2—BA1v | 3.7025 (11) |
BA1—BA1iv | 4.296 (4) | BI2—BA1vi | 3.7025 (11) |
BA1—BA1v | 4.296 (4) | BI2—O4x | 2.3029 (8) |
BA1—BA1vi | 4.296 (4) | BI2—O4xxiii | 2.3029 (8) |
BA1—BI2 | 3.711 (3) | BI2—O4xxiv | 2.3029 (8) |
BA1—BI2vii | 3.7025 (11) | BI2—O4vi | 2.3029 (8) |
BA1—BI2viii | 3.7025 (11) | BI2—O4xx | 2.3029 (8) |
BA1—BI2ix | 3.7025 (11) | BI2—O4xxi | 2.3029 (8) |
BA1—SB3 | 3.680 (3) | SB3—BA1 | 3.680 (3) |
BA1—SB3x | 3.7130 (12) | SB3—BA1xxv | 3.680 (3) |
BA1—SB3xi | 3.7130 (12) | SB3—BA1i | 3.7130 (12) |
BA1—SB3xii | 3.7130 (12) | SB3—BA1ii | 3.7130 (12) |
BA1—O4xiii | 2.8410 (8) | SB3—BA1iii | 3.7130 (12) |
BA1—O4 | 3.2253 (9) | SB3—BA1vii | 3.7130 (12) |
BA1—O4xiv | 2.8410 (8) | SB3—BA1viii | 3.7130 (12) |
BA1—O4xv | 3.2253 (9) | SB3—BA1ix | 3.7130 (12) |
BA1—O4xvi | 3.2253 (9) | SB3—O4ii | 1.9922 (8) |
BA1—O4xvii | 2.8410 (8) | SB3—O4xviii | 1.9922 (8) |
BA1—O4ii | 3.019 (3) | SB3—O4xix | 1.9922 (8) |
BA1—O4xviii | 3.019 (3) | SB3—O4viii | 1.9922 (8) |
BA1—O4xix | 3.019 (3) | SB3—O4xxvi | 1.9922 (8) |
BA1—O4vi | 3.042 (3) | SB3—O4xxvii | 1.9922 (8) |
BA1—O4xx | 3.042 (3) | O4—BA1 | 3.2253 (9) |
BA1—O4xxi | 3.042 (3) | O4—BA1xxviii | 2.8410 (8) |
BI2—BA1 | 3.711 (3) | O4—BA1ii | 3.019 (3) |
BI2—BA1xxii | 3.711 (3) | O4—BA1vi | 3.042 (3) |
BI2—BA1x | 3.7025 (11) | O4—BI2ix | 2.3029 (8) |
BI2—BA1xi | 3.7025 (11) | O4—SB3xi | 1.9922 (8) |
BA1i—BA1—BA1ii | 90.63 (11) | O4xiii—BA1—O4xx | 56.83 (5) |
BA1i—BA1—BA1iii | 90.63 (11) | O4xiii—BA1—O4xxi | 121.57 (10) |
BA1i—BA1—BA1iv | 89.8536 (16) | O4xiv—BA1—O4xvii | 119.858 (10) |
BA1i—BA1—BA1v | 89.8536 (16) | O4xiv—BA1—O4ii | 67.26 (5) |
BA1i—BA1—BA1vi | 179.3107 (18) | O4xiv—BA1—O4xviii | 86.80 (7) |
BA1i—BA1—BI2 | 124.82 (8) | O4xiv—BA1—O4xix | 122.52 (11) |
BA1i—BA1—BI2vii | 54.88 (3) | O4xiv—BA1—O4vi | 121.57 (10) |
BA1i—BA1—BI2viii | 54.88 (3) | O4xiv—BA1—O4xx | 86.25 (7) |
BA1i—BA1—BI2ix | 126.01 (13) | O4xiv—BA1—O4xxi | 56.83 (5) |
BA1i—BA1—SB3 | 55.18 (8) | O4xvii—BA1—O4ii | 122.52 (11) |
BA1i—BA1—SB3x | 54.45 (3) | O4xvii—BA1—O4xviii | 67.26 (5) |
BA1i—BA1—SB3xi | 125.34 (2) | O4xvii—BA1—O4xix | 86.80 (7) |
BA1i—BA1—SB3xii | 125.34 (2) | O4xvii—BA1—O4vi | 56.83 (5) |
BA1i—BA1—O4xiii | 45.05 (4) | O4xvii—BA1—O4xx | 121.57 (10) |
BA1i—BA1—O4xiv | 93.33 (4) | O4xvii—BA1—O4xxi | 86.25 (7) |
BA1i—BA1—O4xvii | 135.49 (11) | O4ii—BA1—O4xviii | 55.88 (6) |
BA1i—BA1—O4ii | 41.75 (5) | O4ii—BA1—O4xix | 55.88 (6) |
BA1i—BA1—O4xviii | 87.76 (11) | O4ii—BA1—O4vi | 170.84 (5) |
BA1i—BA1—O4xix | 49.05 (6) | O4ii—BA1—O4xx | 115.667 (18) |
BA1i—BA1—O4vi | 131.01 (5) | O4ii—BA1—O4xxi | 124.06 (2) |
BA1i—BA1—O4xx | 86.68 (4) | O4xviii—BA1—O4xix | 55.88 (6) |
BA1i—BA1—O4xxi | 138.26 (5) | O4xviii—BA1—O4vi | 124.06 (2) |
BA1ii—BA1—BA1iii | 90.63 (11) | O4xviii—BA1—O4xx | 170.84 (5) |
BA1ii—BA1—BA1iv | 89.8536 (16) | O4xviii—BA1—O4xxi | 115.667 (18) |
BA1ii—BA1—BA1v | 179.3104 (18) | O4xix—BA1—O4vi | 115.667 (18) |
BA1ii—BA1—BA1vi | 89.8536 (16) | O4xix—BA1—O4xx | 124.06 (2) |
BA1ii—BA1—BI2 | 124.82 (8) | O4xix—BA1—O4xxi | 170.84 (5) |
BA1ii—BA1—BI2vii | 54.88 (3) | O4vi—BA1—O4xx | 64.90 (7) |
BA1ii—BA1—BI2viii | 126.01 (13) | O4vi—BA1—O4xxi | 64.90 (7) |
BA1ii—BA1—BI2ix | 54.88 (3) | O4xx—BA1—O4xxi | 64.90 (7) |
BA1ii—BA1—SB3 | 55.18 (8) | BA1—BI2—BA1xxii | 180.0 |
BA1ii—BA1—SB3x | 125.34 (2) | BA1—BI2—BA1x | 109.17 (5) |
BA1ii—BA1—SB3xi | 54.45 (3) | BA1—BI2—BA1xi | 109.17 (5) |
BA1ii—BA1—SB3xii | 125.34 (2) | BA1—BI2—BA1xii | 109.17 (5) |
BA1ii—BA1—O4xiii | 135.49 (11) | BA1—BI2—BA1iv | 70.83 (5) |
BA1ii—BA1—O4xiv | 45.05 (4) | BA1—BI2—BA1v | 70.83 (5) |
BA1ii—BA1—O4xvii | 93.33 (4) | BA1—BI2—BA1vi | 70.83 (5) |
BA1ii—BA1—O4ii | 49.05 (6) | BA1—BI2—O4x | 125.07 (4) |
BA1ii—BA1—O4xviii | 41.75 (5) | BA1—BI2—O4xxiii | 125.07 (4) |
BA1ii—BA1—O4xix | 87.76 (11) | BA1—BI2—O4xxiv | 125.07 (4) |
BA1ii—BA1—O4vi | 138.26 (5) | BA1—BI2—O4vi | 54.93 (4) |
BA1ii—BA1—O4xx | 131.01 (5) | BA1—BI2—O4xx | 54.93 (4) |
BA1ii—BA1—O4xxi | 86.68 (4) | BA1—BI2—O4xxi | 54.93 (4) |
BA1iii—BA1—BA1iv | 179.3102 (18) | BA1xxii—BI2—BA1x | 70.83 (5) |
BA1iii—BA1—BA1v | 89.8536 (16) | BA1xxii—BI2—BA1xi | 70.83 (5) |
BA1iii—BA1—BA1vi | 89.8536 (16) | BA1xxii—BI2—BA1xii | 70.83 (5) |
BA1iii—BA1—BI2 | 124.82 (8) | BA1xxii—BI2—BA1iv | 109.17 (5) |
BA1iii—BA1—BI2vii | 126.01 (13) | BA1xxii—BI2—BA1v | 109.17 (5) |
BA1iii—BA1—BI2viii | 54.88 (3) | BA1xxii—BI2—BA1vi | 109.17 (5) |
BA1iii—BA1—BI2ix | 54.88 (3) | BA1xxii—BI2—O4x | 54.93 (4) |
BA1iii—BA1—SB3 | 55.18 (8) | BA1xxii—BI2—O4xxiii | 54.93 (4) |
BA1iii—BA1—SB3x | 125.34 (2) | BA1xxii—BI2—O4xxiv | 54.93 (4) |
BA1iii—BA1—SB3xi | 125.34 (2) | BA1xxii—BI2—O4vi | 125.07 (4) |
BA1iii—BA1—SB3xii | 54.45 (3) | BA1xxii—BI2—O4xx | 125.07 (4) |
BA1iii—BA1—O4xiii | 93.33 (4) | BA1xxii—BI2—O4xxi | 125.07 (4) |
BA1iii—BA1—O4xiv | 135.49 (11) | BA1x—BI2—BA1xi | 109.77 (5) |
BA1iii—BA1—O4xvii | 45.05 (4) | BA1x—BI2—BA1xii | 109.77 (5) |
BA1iii—BA1—O4ii | 87.76 (11) | BA1x—BI2—BA1iv | 70.23 (5) |
BA1iii—BA1—O4xviii | 49.05 (6) | BA1x—BI2—BA1v | 70.23 (5) |
BA1iii—BA1—O4xix | 41.75 (5) | BA1x—BI2—BA1vi | 180.0 |
BA1iii—BA1—O4vi | 86.68 (4) | BA1x—BI2—O4x | 59.68 (3) |
BA1iii—BA1—O4xx | 138.26 (5) | BA1x—BI2—O4xxiii | 125.47 (6) |
BA1iii—BA1—O4xxi | 131.01 (5) | BA1x—BI2—O4xxiv | 50.09 (3) |
BA1iv—BA1—BA1v | 89.66 (11) | BA1x—BI2—O4vi | 120.32 (3) |
BA1iv—BA1—BA1vi | 89.66 (11) | BA1x—BI2—O4xx | 54.53 (6) |
BA1iv—BA1—BI2 | 54.49 (7) | BA1x—BI2—O4xxi | 129.91 (3) |
BA1iv—BA1—BI2vii | 54.68 (2) | BA1xi—BI2—BA1xii | 109.77 (5) |
BA1iv—BA1—BI2viii | 125.11 (3) | BA1xi—BI2—BA1iv | 70.23 (5) |
BA1iv—BA1—BI2ix | 125.11 (3) | BA1xi—BI2—BA1v | 180.0 |
BA1iv—BA1—SB3 | 125.51 (7) | BA1xi—BI2—BA1vi | 70.23 (5) |
BA1iv—BA1—SB3x | 54.65 (3) | BA1xi—BI2—O4x | 50.09 (3) |
BA1iv—BA1—SB3xi | 54.65 (3) | BA1xi—BI2—O4xxiii | 59.68 (3) |
BA1iv—BA1—SB3xii | 124.86 (12) | BA1xi—BI2—O4xxiv | 125.47 (6) |
BA1iv—BA1—O4xiii | 86.67 (4) | BA1xi—BI2—O4vi | 129.91 (3) |
BA1iv—BA1—O4xiv | 44.96 (4) | BA1xi—BI2—O4xx | 120.32 (3) |
BA1iv—BA1—O4xvii | 134.42 (13) | BA1xi—BI2—O4xxi | 54.53 (6) |
BA1iv—BA1—O4ii | 92.93 (4) | BA1xii—BI2—BA1iv | 179.9802 |
BA1iv—BA1—O4xviii | 131.47 (6) | BA1xii—BI2—BA1v | 70.23 (5) |
BA1iv—BA1—O4xix | 138.77 (6) | BA1xii—BI2—BA1vi | 70.23 (5) |
BA1iv—BA1—O4vi | 92.63 (12) | BA1xii—BI2—O4x | 125.47 (6) |
BA1iv—BA1—O4xx | 41.29 (5) | BA1xii—BI2—O4xxiii | 50.09 (3) |
BA1iv—BA1—O4xxi | 48.54 (6) | BA1xii—BI2—O4xxiv | 59.68 (3) |
BA1v—BA1—BA1vi | 89.66 (11) | BA1xii—BI2—O4vi | 54.53 (6) |
BA1v—BA1—BI2 | 54.49 (7) | BA1xii—BI2—O4xx | 129.91 (3) |
BA1v—BA1—BI2vii | 125.11 (3) | BA1xii—BI2—O4xxi | 120.32 (3) |
BA1v—BA1—BI2viii | 54.68 (2) | BA1iv—BI2—BA1v | 109.77 (5) |
BA1v—BA1—BI2ix | 125.11 (3) | BA1iv—BI2—BA1vi | 109.77 (5) |
BA1v—BA1—SB3 | 125.51 (7) | BA1iv—BI2—O4x | 54.53 (6) |
BA1v—BA1—SB3x | 54.65 (3) | BA1iv—BI2—O4xxiii | 129.91 (3) |
BA1v—BA1—SB3xi | 124.86 (12) | BA1iv—BI2—O4xxiv | 120.32 (3) |
BA1v—BA1—SB3xii | 54.65 (3) | BA1iv—BI2—O4vi | 125.47 (6) |
BA1v—BA1—O4xiii | 44.96 (4) | BA1iv—BI2—O4xx | 50.09 (3) |
BA1v—BA1—O4xiv | 134.42 (13) | BA1iv—BI2—O4xxi | 59.68 (3) |
BA1v—BA1—O4xvii | 86.67 (4) | BA1v—BI2—BA1vi | 109.77 (5) |
BA1v—BA1—O4ii | 131.47 (6) | BA1v—BI2—O4x | 129.91 (3) |
BA1v—BA1—O4xviii | 138.77 (6) | BA1v—BI2—O4xxiii | 120.32 (3) |
BA1v—BA1—O4xix | 92.93 (4) | BA1v—BI2—O4xxiv | 54.53 (6) |
BA1v—BA1—O4vi | 41.29 (5) | BA1v—BI2—O4vi | 50.09 (3) |
BA1v—BA1—O4xx | 48.54 (6) | BA1v—BI2—O4xx | 59.68 (3) |
BA1v—BA1—O4xxi | 92.63 (12) | BA1v—BI2—O4xxi | 125.47 (6) |
BA1vi—BA1—BI2 | 54.49 (7) | BA1vi—BI2—O4x | 120.32 (3) |
BA1vi—BA1—BI2vii | 125.11 (3) | BA1vi—BI2—O4xxiii | 54.53 (6) |
BA1vi—BA1—BI2viii | 125.11 (3) | BA1vi—BI2—O4xxiv | 129.91 (3) |
BA1vi—BA1—BI2ix | 54.68 (2) | BA1vi—BI2—O4vi | 59.68 (3) |
BA1vi—BA1—SB3 | 125.51 (7) | BA1vi—BI2—O4xx | 125.47 (6) |
BA1vi—BA1—SB3x | 124.86 (12) | BA1vi—BI2—O4xxi | 50.09 (3) |
BA1vi—BA1—SB3xi | 54.65 (3) | O4x—BI2—O4xxiii | 90.27 (6) |
BA1vi—BA1—SB3xii | 54.65 (3) | O4x—BI2—O4xxiv | 90.27 (6) |
BA1vi—BA1—O4xiii | 134.42 (13) | O4x—BI2—O4vi | 180.0 |
BA1vi—BA1—O4xiv | 86.67 (4) | O4x—BI2—O4xx | 89.73 (6) |
BA1vi—BA1—O4xvii | 44.96 (4) | O4x—BI2—O4xxi | 89.73 (6) |
BA1vi—BA1—O4ii | 138.77 (6) | O4xxiii—BI2—O4xxiv | 90.27 (6) |
BA1vi—BA1—O4xviii | 92.93 (4) | O4xxiii—BI2—O4vi | 89.73 (6) |
BA1vi—BA1—O4xix | 131.47 (6) | O4xxiii—BI2—O4xx | 180.0 |
BA1vi—BA1—O4vi | 48.54 (6) | O4xxiii—BI2—O4xxi | 89.73 (6) |
BA1vi—BA1—O4xx | 92.63 (12) | O4xxiv—BI2—O4vi | 89.73 (6) |
BA1vi—BA1—O4xxi | 41.29 (5) | O4xxiv—BI2—O4xx | 89.73 (6) |
BI2—BA1—BI2vii | 109.17 (5) | O4xxiv—BI2—O4xxi | 179.972 |
BI2—BA1—BI2viii | 109.17 (5) | O4vi—BI2—O4xx | 90.27 (6) |
BI2—BA1—BI2ix | 109.17 (5) | O4vi—BI2—O4xxi | 90.27 (6) |
BI2—BA1—SB3 | 180.0 | O4xx—BI2—O4xxi | 90.27 (6) |
BI2—BA1—SB3x | 70.37 (5) | BA1—SB3—BA1xxv | 180.0 |
BI2—BA1—SB3xi | 70.37 (5) | BA1—SB3—BA1i | 70.37 (5) |
BI2—BA1—SB3xii | 70.37 (5) | BA1—SB3—BA1ii | 70.37 (5) |
BI2—BA1—O4xiii | 87.84 (8) | BA1—SB3—BA1iii | 70.37 (5) |
BI2—BA1—O4xiv | 87.84 (8) | BA1—SB3—BA1vii | 109.63 (5) |
BI2—BA1—O4xvii | 87.84 (8) | BA1—SB3—BA1viii | 109.63 (5) |
BI2—BA1—O4ii | 147.25 (4) | BA1—SB3—BA1ix | 109.63 (5) |
BI2—BA1—O4xviii | 147.25 (4) | BA1—SB3—O4ii | 55.09 (5) |
BI2—BA1—O4xix | 147.25 (4) | BA1—SB3—O4xviii | 55.09 (5) |
BI2—BA1—O4vi | 38.28 (4) | BA1—SB3—O4xix | 55.09 (5) |
BI2—BA1—O4xx | 38.28 (4) | BA1—SB3—O4viii | 124.91 (5) |
BI2—BA1—O4xxi | 38.28 (4) | BA1—SB3—O4xxvi | 124.91 (5) |
BI2vii—BA1—BI2viii | 109.77 (5) | BA1—SB3—O4xxvii | 124.91 (5) |
BI2vii—BA1—BI2ix | 109.77 (5) | BA1xxv—SB3—BA1i | 109.63 (5) |
BI2vii—BA1—SB3 | 70.83 (5) | BA1xxv—SB3—BA1ii | 109.63 (5) |
BI2vii—BA1—SB3x | 70.4605 (5) | BA1xxv—SB3—BA1iii | 109.63 (5) |
BI2vii—BA1—SB3xi | 70.4605 (5) | BA1xxv—SB3—BA1vii | 70.37 (5) |
BI2vii—BA1—SB3xii | 179.5407 (8) | BA1xxv—SB3—BA1viii | 70.37 (5) |
BI2vii—BA1—O4xiii | 88.30 (4) | BA1xxv—SB3—BA1ix | 70.37 (5) |
BI2vii—BA1—O4xiv | 38.45 (2) | BA1xxv—SB3—O4ii | 124.91 (5) |
BI2vii—BA1—O4xvii | 148.21 (6) | BA1xxv—SB3—O4xviii | 124.91 (5) |
BI2vii—BA1—O4ii | 38.40 (2) | BA1xxv—SB3—O4xix | 124.91 (5) |
BI2vii—BA1—O4xviii | 85.72 (6) | BA1xxv—SB3—O4viii | 55.09 (5) |
BI2vii—BA1—O4xix | 91.70 (7) | BA1xxv—SB3—O4xxvi | 55.09 (5) |
BI2vii—BA1—O4vi | 147.13 (9) | BA1xxv—SB3—O4xxvii | 55.09 (5) |
BI2vii—BA1—O4xx | 85.12 (2) | BA1i—SB3—BA1ii | 109.31 (5) |
BI2vii—BA1—O4xxi | 91.06 (3) | BA1i—SB3—BA1iii | 109.31 (5) |
BI2viii—BA1—BI2ix | 109.77 (5) | BA1i—SB3—BA1vii | 70.69 (5) |
BI2viii—BA1—SB3 | 70.83 (5) | BA1i—SB3—BA1viii | 70.69 (5) |
BI2viii—BA1—SB3x | 70.4605 (5) | BA1i—SB3—BA1ix | 180.0 |
BI2viii—BA1—SB3xi | 179.5407 (8) | BA1i—SB3—O4ii | 49.11 (4) |
BI2viii—BA1—SB3xii | 70.4605 (5) | BA1i—SB3—O4xviii | 125.08 (6) |
BI2viii—BA1—O4xiii | 38.45 (2) | BA1i—SB3—O4xix | 60.20 (3) |
BI2viii—BA1—O4xiv | 148.21 (6) | BA1i—SB3—O4viii | 130.89 (4) |
BI2viii—BA1—O4xvii | 88.30 (4) | BA1i—SB3—O4xxvi | 54.92 (6) |
BI2viii—BA1—O4ii | 85.72 (6) | BA1i—SB3—O4xxvii | 119.80 (3) |
BI2viii—BA1—O4xviii | 91.70 (7) | BA1ii—SB3—BA1iii | 109.31 (5) |
BI2viii—BA1—O4xix | 38.40 (2) | BA1ii—SB3—BA1vii | 70.69 (5) |
BI2viii—BA1—O4vi | 85.12 (2) | BA1ii—SB3—BA1viii | 180.0 |
BI2viii—BA1—O4xx | 91.06 (3) | BA1ii—SB3—BA1ix | 70.69 (5) |
BI2viii—BA1—O4xxi | 147.13 (9) | BA1ii—SB3—O4ii | 60.20 (3) |
BI2ix—BA1—SB3 | 70.83 (5) | BA1ii—SB3—O4xviii | 49.11 (4) |
BI2ix—BA1—SB3x | 179.5420 (8) | BA1ii—SB3—O4xix | 125.08 (6) |
BI2ix—BA1—SB3xi | 70.4605 (5) | BA1ii—SB3—O4viii | 119.80 (3) |
BI2ix—BA1—SB3xii | 70.4605 (5) | BA1ii—SB3—O4xxvi | 130.89 (4) |
BI2ix—BA1—O4xiii | 148.21 (6) | BA1ii—SB3—O4xxvii | 54.92 (6) |
BI2ix—BA1—O4xiv | 88.30 (4) | BA1iii—SB3—BA1vii | 180.0 |
BI2ix—BA1—O4xvii | 38.45 (2) | BA1iii—SB3—BA1viii | 70.69 (5) |
BI2ix—BA1—O4ii | 91.70 (7) | BA1iii—SB3—BA1ix | 70.69 (5) |
BI2ix—BA1—O4xviii | 38.40 (2) | BA1iii—SB3—O4ii | 125.08 (6) |
BI2ix—BA1—O4xix | 85.72 (6) | BA1iii—SB3—O4xviii | 60.20 (3) |
BI2ix—BA1—O4vi | 91.06 (3) | BA1iii—SB3—O4xix | 49.11 (4) |
BI2ix—BA1—O4xx | 147.13 (9) | BA1iii—SB3—O4viii | 54.92 (6) |
BI2ix—BA1—O4xxi | 85.12 (2) | BA1iii—SB3—O4xxvi | 119.80 (3) |
SB3—BA1—SB3x | 109.63 (5) | BA1iii—SB3—O4xxvii | 130.89 (4) |
SB3—BA1—SB3xi | 109.63 (5) | BA1vii—SB3—BA1viii | 109.31 (5) |
SB3—BA1—SB3xii | 109.63 (5) | BA1vii—SB3—BA1ix | 109.31 (5) |
SB3—BA1—O4xiii | 92.16 (8) | BA1vii—SB3—O4ii | 54.92 (6) |
SB3—BA1—O4xiv | 92.16 (8) | BA1vii—SB3—O4xviii | 119.80 (3) |
SB3—BA1—O4xvii | 92.16 (8) | BA1vii—SB3—O4xix | 130.89 (4) |
SB3—BA1—O4ii | 32.75 (4) | BA1vii—SB3—O4viii | 125.08 (6) |
SB3—BA1—O4xviii | 32.75 (4) | BA1vii—SB3—O4xxvi | 60.20 (3) |
SB3—BA1—O4xix | 32.75 (4) | BA1vii—SB3—O4xxvii | 49.11 (4) |
SB3—BA1—O4vi | 141.72 (4) | BA1viii—SB3—BA1ix | 109.31 (5) |
SB3—BA1—O4xx | 141.72 (4) | BA1viii—SB3—O4ii | 119.80 (3) |
SB3—BA1—O4xxi | 141.72 (4) | BA1viii—SB3—O4xviii | 130.89 (4) |
SB3x—BA1—SB3xi | 109.31 (5) | BA1viii—SB3—O4xix | 54.92 (6) |
SB3x—BA1—SB3xii | 109.31 (5) | BA1viii—SB3—O4viii | 60.20 (3) |
SB3x—BA1—O4xiii | 32.01 (2) | BA1viii—SB3—O4xxvi | 49.11 (4) |
SB3x—BA1—O4xiv | 91.67 (4) | BA1viii—SB3—O4xxvii | 125.08 (6) |
SB3x—BA1—O4xvii | 141.32 (7) | BA1ix—SB3—O4ii | 130.89 (4) |
SB3x—BA1—O4ii | 88.72 (3) | BA1ix—SB3—O4xviii | 54.92 (6) |
SB3x—BA1—O4xviii | 142.06 (9) | BA1ix—SB3—O4xix | 119.80 (3) |
SB3x—BA1—O4xix | 94.68 (3) | BA1ix—SB3—O4viii | 49.11 (4) |
SB3x—BA1—O4vi | 88.56 (6) | BA1ix—SB3—O4xxvi | 125.08 (6) |
SB3x—BA1—O4xx | 32.410 (17) | BA1ix—SB3—O4xxvii | 60.20 (3) |
SB3x—BA1—O4xxi | 94.48 (7) | O4ii—SB3—O4xviii | 90.49 (7) |
SB3xi—BA1—SB3xii | 109.31 (5) | O4ii—SB3—O4xix | 90.49 (7) |
SB3xi—BA1—O4xiii | 141.32 (7) | O4ii—SB3—O4viii | 180.0 |
SB3xi—BA1—O4xiv | 32.01 (2) | O4ii—SB3—O4xxvi | 89.51 (7) |
SB3xi—BA1—O4xvii | 91.67 (4) | O4ii—SB3—O4xxvii | 89.51 (7) |
SB3xi—BA1—O4ii | 94.68 (3) | O4xviii—SB3—O4xix | 90.49 (7) |
SB3xi—BA1—O4xviii | 88.72 (3) | O4xviii—SB3—O4viii | 89.51 (7) |
SB3xi—BA1—O4xix | 142.06 (9) | O4xviii—SB3—O4xxvi | 180.0 |
SB3xi—BA1—O4vi | 94.48 (7) | O4xviii—SB3—O4xxvii | 89.51 (7) |
SB3xi—BA1—O4xx | 88.56 (6) | O4xix—SB3—O4viii | 89.51 (7) |
SB3xi—BA1—O4xxi | 32.410 (17) | O4xix—SB3—O4xxvi | 89.51 (7) |
SB3xii—BA1—O4xiii | 91.67 (4) | O4xix—SB3—O4xxvii | 179.9802 |
SB3xii—BA1—O4xiv | 141.32 (7) | O4viii—SB3—O4xxvi | 90.49 (7) |
SB3xii—BA1—O4xvii | 32.01 (2) | O4viii—SB3—O4xxvii | 90.49 (7) |
SB3xii—BA1—O4ii | 142.06 (9) | O4xxvi—SB3—O4xxvii | 90.49 (7) |
SB3xii—BA1—O4xviii | 94.68 (3) | BA1xxviii—O4—BA1ii | 93.20 (7) |
SB3xii—BA1—O4xix | 88.72 (3) | BA1xxviii—O4—BA1vi | 93.75 (7) |
SB3xii—BA1—O4vi | 32.410 (17) | BA1xxviii—O4—BI2ix | 91.46 (5) |
SB3xii—BA1—O4xx | 94.48 (7) | BA1xxviii—O4—SB3xi | 98.87 (5) |
SB3xii—BA1—O4xxi | 88.56 (6) | BA1ii—O4—BA1vi | 170.84 (5) |
O4xiii—BA1—O4xiv | 119.858 (10) | BA1ii—O4—BI2ix | 87.07 (5) |
O4xiii—BA1—O4xvii | 119.858 (10) | BA1ii—O4—SB3xi | 92.16 (7) |
O4xiii—BA1—O4ii | 86.80 (7) | BA1vi—O4—BI2ix | 86.79 (7) |
O4xiii—BA1—O4xviii | 122.52 (11) | BA1vi—O4—SB3xi | 92.67 (6) |
O4xiii—BA1—O4xix | 67.26 (5) | BI2ix—O4—SB3xi | 169.66 (4) |
O4xiii—BA1—O4vi | 86.25 (7) |
Symmetry codes: (i) −x−4/3, −y−5/3, −z−2/3; (ii) −x−1/3, −y−5/3, −z−2/3; (iii) −x−1/3, −y−2/3, −z−2/3; (iv) −x−5/3, −y−4/3, −z−1/3; (v) −x−5/3, −y−1/3, −z−1/3; (vi) −x−2/3, −y−1/3, −z−1/3; (vii) x−1/3, y−2/3, z+1/3; (viii) x−1/3, y+1/3, z+1/3; (ix) x+2/3, y+1/3, z+1/3; (x) x−2/3, y−1/3, z−1/3; (xi) x+1/3, y−1/3, z−1/3; (xii) x+1/3, y+2/3, z−1/3; (xiii) x−1, y, z; (xiv) −y, x−y−1, z; (xv) −y, x−y, z; (xvi) y−x, −x, z; (xvii) y−x+1, −x+1, z; (xviii) y−1/3, y−x−2/3, −z−2/3; (xix) x−y−4/3, x−5/3, −z−2/3; (xx) y−5/3, y−x−1/3, −z−1/3; (xxi) x−y−5/3, x−4/3, −z−1/3; (xxii) −x, −y, −z; (xxiii) −y+1/3, x−y−1/3, z−1/3; (xxiv) y−x+1/3, −x+2/3, z−1/3; (xxv) −x, −y, −z+1; (xxvi) −y−1/3, x−y−2/3, z+1/3; (xxvii) y−x+2/3, −x+1/3, z+1/3; (xxviii) x+1, y, z. |
Ba2BiO6Sb | Z = 4 |
Mr = 701.38 | ? radiation, λ = ? Å |
Cubic, Fm3m | T = 570 K |
a = 8.5793 (2) Å | ?, ? × ? × ? mm |
V = 631.48 (5) Å3 |
Least-squares matrix: full | 4404 data points |
Rp = 0.079 | Profile 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 = 0.108 | 27 parameters |
Rexp = 0.129 | 0 restraints |
R(F2) = 0.12121 | (Δ/σ)max = 0.01 |
χ2 = 1.346 | Background 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 |
Ba2BiO6Sb | Z = 4 |
Mr = 701.38 | ? radiation, λ = ? Å |
Cubic, Fm3m | T = 570 K |
a = 8.5793 (2) Å | ?, ? × ? × ? mm |
V = 631.48 (5) Å3 |
Rp = 0.079 | χ2 = 1.346 |
Rwp = 0.108 | 4404 data points |
Rexp = 0.129 | 27 parameters |
R(F2) = 0.12121 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
Ba | 0.25 | 0.25 | 0.25 | 0.0291 (6)* | |
Bi | 0.0 | 0.0 | 0.0 | 0.0259 (10)* | |
Sb | 0.5 | 0.5 | 0.5 | 0.0217 (13)* | |
O | 0.26871 (17) | 0.0 | 0.0 | 0.05113 |
Ba—Bai | 4.2897 (1) | Bi—Baxxiii | 3.7150 (1) |
Ba—Baii | 4.2897 (1) | Bi—Baxxiv | 3.7150 (1) |
Ba—Baiii | 4.2897 (1) | Bi—Baxxv | 3.7150 (1) |
Ba—Baiv | 4.2897 (1) | Bi—Baxxvi | 3.7150 (1) |
Ba—Bav | 4.2897 (1) | Bi—O | 2.3054 (14) |
Ba—Bavi | 4.2897 (1) | Bi—Oxiii | 2.3054 (14) |
Ba—Bi | 3.7150 (1) | Bi—Oxiv | 2.3054 (14) |
Ba—Bivii | 3.7150 (1) | Bi—Oxxv | 2.3054 (14) |
Ba—Biviii | 3.7150 (1) | Bi—Oxxvii | 2.3054 (14) |
Ba—Biix | 3.7150 (1) | Bi—Oxxviii | 2.3054 (14) |
Ba—Sb | 3.7150 (1) | Sb—Ba | 3.7150 (1) |
Ba—Sbx | 3.7150 (1) | Sb—Baii | 3.7150 (1) |
Ba—Sbxi | 3.7150 (1) | Sb—Baiv | 3.7150 (1) |
Ba—Sbxii | 3.7150 (1) | Sb—Bavi | 3.7150 (1) |
Ba—O | 3.0375 (1) | Sb—Baxxix | 3.7150 (1) |
Ba—Oxiii | 3.0375 (1) | Sb—Baxxx | 3.7150 (1) |
Ba—Oxiv | 3.0375 (1) | Sb—Baxxxi | 3.7150 (1) |
Ba—Ovii | 3.0375 (1) | Sb—Baxxxii | 3.7150 (1) |
Ba—Oxv | 3.0375 (1) | Sb—Ovii | 1.9843 (14) |
Ba—Oxvi | 3.0375 (1) | Sb—Oxxxiii | 1.9843 (14) |
Ba—Oxvii | 3.0375 (1) | Sb—Oxvii | 1.9843 (14) |
Ba—Oxviii | 3.0375 (1) | Sb—Oxxxiv | 1.9843 (14) |
Ba—Oxix | 3.0375 (1) | Sb—Oxx | 1.9843 (14) |
Ba—Oxx | 3.0375 (1) | Sb—Oxxxv | 1.9843 (14) |
Ba—Oxxi | 3.0375 (1) | O—Ba | 3.0375 (1) |
Ba—Oxxii | 3.0375 (1) | O—Bai | 3.0375 (1) |
Bi—Ba | 3.7150 (1) | O—Bav | 3.0375 (1) |
Bi—Bai | 3.7150 (1) | O—Baxxv | 3.0375 (1) |
Bi—Baiii | 3.7150 (1) | O—Bi | 2.3054 (14) |
Bi—Bav | 3.7150 (1) | O—Sbx | 1.9843 (14) |
Bai—Ba—Baii | 180.0 | O—Ba—Oxvi | 119.908 (2) |
Bai—Ba—Baiii | 90.0 | O—Ba—Oxvii | 119.908 (2) |
Bai—Ba—Baiv | 90.0 | O—Ba—Oxviii | 55.02 (4) |
Bai—Ba—Bav | 90.0 | O—Ba—Oxix | 90.160 (4) |
Bai—Ba—Bavi | 90.0 | O—Ba—Oxx | 119.9076 (17) |
Bai—Ba—Bi | 54.7356 (10) | O—Ba—Oxxi | 90.160 (4) |
Bai—Ba—Bivii | 125.2644 (10) | Oxiii—Ba—Oxiv | 64.92 (4) |
Bai—Ba—Biviii | 125.2644 (10) | Oxiii—Ba—Ovii | 119.908 (2) |
Bai—Ba—Biix | 54.7356 (10) | Oxiii—Ba—Oxv | 55.02 (4) |
Bai—Ba—Sb | 125.2644 (10) | Oxiii—Ba—Oxvi | 90.160 (4) |
Bai—Ba—Sbx | 54.7356 (10) | Oxiii—Ba—Oxvii | 173.94 (5) |
Bai—Ba—Sbxi | 54.7356 (10) | Oxiii—Ba—Oxviii | 119.9076 (18) |
Bai—Ba—Sbxii | 125.2644 (10) | Oxiii—Ba—Oxix | 119.908 (2) |
Bai—Ba—O | 45.0800 (18) | Oxiii—Ba—Oxx | 119.9076 (17) |
Bai—Ba—Oxiii | 45.0800 (18) | Oxiii—Ba—Oxxi | 55.02 (4) |
Bai—Ba—Oxiv | 93.03 (3) | Oxiv—Ba—Ovii | 119.9076 (18) |
Bai—Ba—Ovii | 134.9200 (18) | Oxiv—Ba—Oxv | 90.160 (3) |
Bai—Ba—Oxv | 86.97 (3) | Oxiv—Ba—Oxvi | 55.02 (4) |
Bai—Ba—Oxvi | 134.9200 (18) | Oxiv—Ba—Oxvii | 119.9076 (18) |
Bai—Ba—Oxvii | 134.9200 (18) | Oxiv—Ba—Oxviii | 90.160 (3) |
Bai—Ba—Oxviii | 86.97 (3) | Oxiv—Ba—Oxix | 55.02 (4) |
Bai—Ba—Oxix | 134.9200 (18) | Oxiv—Ba—Oxx | 173.94 (5) |
Bai—Ba—Oxx | 93.03 (3) | Oxiv—Ba—Oxxi | 119.9076 (17) |
Bai—Ba—Oxxi | 45.0800 (18) | Ovii—Ba—Oxv | 64.92 (4) |
Baii—Ba—Baiii | 90.0 | Ovii—Ba—Oxvi | 64.92 (4) |
Baii—Ba—Baiv | 90.0 | Ovii—Ba—Oxvii | 55.02 (4) |
Baii—Ba—Bav | 90.0 | Ovii—Ba—Oxviii | 119.9076 (17) |
Baii—Ba—Bavi | 90.0 | Ovii—Ba—Oxix | 90.160 (4) |
Baii—Ba—Bi | 125.2644 (10) | Ovii—Ba—Oxx | 55.02 (4) |
Baii—Ba—Bivii | 54.7356 (10) | Ovii—Ba—Oxxi | 90.160 (4) |
Baii—Ba—Biviii | 54.7356 (10) | Oxv—Ba—Oxvi | 64.92 (4) |
Baii—Ba—Biix | 125.2644 (10) | Oxv—Ba—Oxvii | 119.9076 (17) |
Baii—Ba—Sb | 54.7356 (10) | Oxv—Ba—Oxviii | 173.94 (5) |
Baii—Ba—Sbx | 125.2644 (10) | Oxv—Ba—Oxix | 119.9076 (17) |
Baii—Ba—Sbxi | 125.2644 (10) | Oxv—Ba—Oxx | 90.160 (3) |
Baii—Ba—Sbxii | 54.7356 (10) | Oxv—Ba—Oxxi | 55.02 (4) |
Baii—Ba—O | 134.9200 (18) | Oxvi—Ba—Oxvii | 90.160 (4) |
Baii—Ba—Oxiii | 134.9200 (18) | Oxvi—Ba—Oxviii | 119.9076 (17) |
Baii—Ba—Oxiv | 86.97 (3) | Oxvi—Ba—Oxix | 55.02 (4) |
Baii—Ba—Ovii | 45.0800 (18) | Oxvi—Ba—Oxx | 119.9076 (18) |
Baii—Ba—Oxv | 93.03 (3) | Oxvi—Ba—Oxxi | 119.908 (2) |
Baii—Ba—Oxvi | 45.0800 (18) | Oxvii—Ba—Oxviii | 64.92 (4) |
Baii—Ba—Oxvii | 45.0800 (18) | Oxvii—Ba—Oxix | 64.92 (4) |
Baii—Ba—Oxviii | 93.03 (3) | Oxvii—Ba—Oxx | 55.02 (4) |
Baii—Ba—Oxix | 45.0800 (18) | Oxvii—Ba—Oxxi | 119.908 (2) |
Baii—Ba—Oxx | 86.97 (3) | Oxviii—Ba—Oxix | 64.92 (4) |
Baii—Ba—Oxxi | 134.9200 (18) | Oxviii—Ba—Oxx | 90.160 (3) |
Baiii—Ba—Baiv | 180.0 | Oxviii—Ba—Oxxi | 119.9076 (18) |
Baiii—Ba—Bav | 90.0 | Oxix—Ba—Oxx | 119.9076 (18) |
Baiii—Ba—Bavi | 90.0 | Oxix—Ba—Oxxi | 173.94 (5) |
Baiii—Ba—Bi | 54.7356 (5) | Oxx—Ba—Oxxi | 64.92 (4) |
Baiii—Ba—Bivii | 54.7356 (5) | Ba—Bi—Bai | 70.529 (2) |
Baiii—Ba—Biviii | 125.2644 (5) | Ba—Bi—Baiii | 70.5288 (10) |
Baiii—Ba—Biix | 125.2644 (5) | Ba—Bi—Bav | 70.5288 (10) |
Baiii—Ba—Sb | 125.2644 (5) | Ba—Bi—Baxxiii | 109.4712 (10) |
Baiii—Ba—Sbx | 125.2644 (5) | Ba—Bi—Baxxiv | 109.471 (2) |
Baiii—Ba—Sbxi | 54.7356 (5) | Ba—Bi—Baxxv | 109.4712 (10) |
Baiii—Ba—Sbxii | 54.7356 (5) | Ba—Bi—Baxxvi | 180.0 |
Baiii—Ba—O | 93.03 (3) | Ba—Bi—O | 54.7356 (5) |
Baiii—Ba—Oxiii | 45.0800 (18) | Ba—Bi—Oxiii | 54.7356 (5) |
Baiii—Ba—Oxiv | 45.0800 (14) | Ba—Bi—Oxiv | 54.7356 (10) |
Baiii—Ba—Ovii | 93.03 (3) | Ba—Bi—Oxxv | 125.2644 (10) |
Baiii—Ba—Oxv | 45.0800 (14) | Ba—Bi—Oxxvii | 125.2644 (5) |
Baiii—Ba—Oxvi | 45.0800 (18) | Ba—Bi—Oxxviii | 125.2644 (5) |
Baiii—Ba—Oxvii | 134.9200 (18) | Bai—Bi—Baiii | 109.4712 (10) |
Baiii—Ba—Oxviii | 134.9200 (14) | Bai—Bi—Bav | 109.4712 (10) |
Baiii—Ba—Oxix | 86.97 (3) | Bai—Bi—Baxxiii | 70.5288 (10) |
Baiii—Ba—Oxx | 134.9200 (14) | Bai—Bi—Baxxiv | 180.0 |
Baiii—Ba—Oxxi | 86.97 (3) | Bai—Bi—Baxxv | 70.5288 (10) |
Baiv—Ba—Bav | 90.0 | Bai—Bi—Baxxvi | 109.471 (2) |
Baiv—Ba—Bavi | 90.0 | Bai—Bi—O | 54.7356 (5) |
Baiv—Ba—Bi | 125.2644 (5) | Bai—Bi—Oxiii | 54.7356 (5) |
Baiv—Ba—Bivii | 125.2644 (5) | Bai—Bi—Oxiv | 125.2644 (10) |
Baiv—Ba—Biviii | 54.7356 (5) | Bai—Bi—Oxxv | 54.7356 (10) |
Baiv—Ba—Biix | 54.7356 (5) | Bai—Bi—Oxxvii | 125.2644 (5) |
Baiv—Ba—Sb | 54.7356 (5) | Bai—Bi—Oxxviii | 125.2644 (5) |
Baiv—Ba—Sbx | 54.7356 (5) | Baiii—Bi—Bav | 109.471 (2) |
Baiv—Ba—Sbxi | 125.2644 (5) | Baiii—Bi—Baxxiii | 70.529 (2) |
Baiv—Ba—Sbxii | 125.2644 (5) | Baiii—Bi—Baxxiv | 70.5288 (10) |
Baiv—Ba—O | 86.97 (3) | Baiii—Bi—Baxxv | 180.0 |
Baiv—Ba—Oxiii | 134.9200 (18) | Baiii—Bi—Baxxvi | 109.4712 (10) |
Baiv—Ba—Oxiv | 134.9200 (14) | Baiii—Bi—O | 125.2644 (5) |
Baiv—Ba—Ovii | 86.97 (3) | Baiii—Bi—Oxiii | 54.7356 (5) |
Baiv—Ba—Oxv | 134.9200 (14) | Baiii—Bi—Oxiv | 54.7356 (10) |
Baiv—Ba—Oxvi | 134.9200 (18) | Baiii—Bi—Oxxv | 125.2644 (10) |
Baiv—Ba—Oxvii | 45.0800 (18) | Baiii—Bi—Oxxvii | 54.7356 (5) |
Baiv—Ba—Oxviii | 45.0800 (14) | Baiii—Bi—Oxxviii | 125.2644 (5) |
Baiv—Ba—Oxix | 93.03 (3) | Bav—Bi—Baxxiii | 180.0 |
Baiv—Ba—Oxx | 45.0800 (14) | Bav—Bi—Baxxiv | 70.5288 (10) |
Baiv—Ba—Oxxi | 93.03 (3) | Bav—Bi—Baxxv | 70.529 (2) |
Bav—Ba—Bavi | 180.0 | Bav—Bi—Baxxvi | 109.4712 (10) |
Bav—Ba—Bi | 54.7356 (5) | Bav—Bi—O | 54.7356 (5) |
Bav—Ba—Bivii | 125.2644 (5) | Bav—Bi—Oxiii | 125.2644 (5) |
Bav—Ba—Biviii | 54.7356 (5) | Bav—Bi—Oxiv | 54.7356 (10) |
Bav—Ba—Biix | 125.2644 (5) | Bav—Bi—Oxxv | 125.2644 (10) |
Bav—Ba—Sb | 125.2644 (5) | Bav—Bi—Oxxvii | 125.2644 (5) |
Bav—Ba—Sbx | 54.7356 (5) | Bav—Bi—Oxxviii | 54.7356 (5) |
Bav—Ba—Sbxi | 125.2644 (5) | Baxxiii—Bi—Baxxiv | 109.4712 (10) |
Bav—Ba—Sbxii | 54.7356 (5) | Baxxiii—Bi—Baxxv | 109.471 (2) |
Bav—Ba—O | 45.0800 (18) | Baxxiii—Bi—Baxxvi | 70.5288 (10) |
Bav—Ba—Oxiii | 93.03 (3) | Baxxiii—Bi—O | 125.2644 (5) |
Bav—Ba—Oxiv | 45.0800 (14) | Baxxiii—Bi—Oxiii | 54.7356 (5) |
Bav—Ba—Ovii | 134.9200 (18) | Baxxiii—Bi—Oxiv | 125.2644 (10) |
Bav—Ba—Oxv | 134.9200 (14) | Baxxiii—Bi—Oxxv | 54.7356 (10) |
Bav—Ba—Oxvi | 86.97 (3) | Baxxiii—Bi—Oxxvii | 54.7356 (5) |
Bav—Ba—Oxvii | 93.03 (3) | Baxxiii—Bi—Oxxviii | 125.2644 (5) |
Bav—Ba—Oxviii | 45.0800 (14) | Baxxiv—Bi—Baxxv | 109.4712 (10) |
Bav—Ba—Oxix | 45.0800 (18) | Baxxiv—Bi—Baxxvi | 70.529 (2) |
Bav—Ba—Oxx | 134.9200 (14) | Baxxiv—Bi—O | 125.2644 (5) |
Bav—Ba—Oxxi | 134.9200 (18) | Baxxiv—Bi—Oxiii | 125.2644 (5) |
Bavi—Ba—Bi | 125.2644 (5) | Baxxiv—Bi—Oxiv | 54.7356 (10) |
Bavi—Ba—Bivii | 54.7356 (5) | Baxxiv—Bi—Oxxv | 125.2644 (10) |
Bavi—Ba—Biviii | 125.2644 (5) | Baxxiv—Bi—Oxxvii | 54.7356 (5) |
Bavi—Ba—Biix | 54.7356 (5) | Baxxiv—Bi—Oxxviii | 54.7356 (5) |
Bavi—Ba—Sb | 54.7356 (5) | Baxxv—Bi—Baxxvi | 70.5288 (10) |
Bavi—Ba—Sbx | 125.2644 (5) | Baxxv—Bi—O | 54.7356 (5) |
Bavi—Ba—Sbxi | 54.7356 (5) | Baxxv—Bi—Oxiii | 125.2644 (5) |
Bavi—Ba—Sbxii | 125.2644 (5) | Baxxv—Bi—Oxiv | 125.2644 (10) |
Bavi—Ba—O | 134.9200 (18) | Baxxv—Bi—Oxxv | 54.7356 (10) |
Bavi—Ba—Oxiii | 86.97 (3) | Baxxv—Bi—Oxxvii | 125.2644 (5) |
Bavi—Ba—Oxiv | 134.9200 (14) | Baxxv—Bi—Oxxviii | 54.7356 (5) |
Bavi—Ba—Ovii | 45.0800 (18) | Baxxvi—Bi—O | 125.2644 (5) |
Bavi—Ba—Oxv | 45.0800 (14) | Baxxvi—Bi—Oxiii | 125.2644 (5) |
Bavi—Ba—Oxvi | 93.03 (3) | Baxxvi—Bi—Oxiv | 125.2644 (10) |
Bavi—Ba—Oxvii | 86.97 (3) | Baxxvi—Bi—Oxxv | 54.7356 (10) |
Bavi—Ba—Oxviii | 134.9200 (14) | Baxxvi—Bi—Oxxvii | 54.7356 (5) |
Bavi—Ba—Oxix | 134.9200 (18) | Baxxvi—Bi—Oxxviii | 54.7356 (5) |
Bavi—Ba—Oxx | 45.0800 (14) | O—Bi—Oxiii | 90.0 |
Bavi—Ba—Oxxi | 45.0800 (18) | O—Bi—Oxiv | 90.0 |
Bi—Ba—Bivii | 109.4712 (10) | O—Bi—Oxxv | 90.0 |
Bi—Ba—Biviii | 109.4712 (10) | O—Bi—Oxxvii | 180.0 |
Bi—Ba—Biix | 109.471 (2) | O—Bi—Oxxviii | 90.0 |
Bi—Ba—Sb | 180.0 | Oxiii—Bi—Oxiv | 90.0 |
Bi—Ba—Sbx | 70.5288 (10) | Oxiii—Bi—Oxxv | 90.0 |
Bi—Ba—Sbxi | 70.5288 (10) | Oxiii—Bi—Oxxvii | 90.0 |
Bi—Ba—Sbxii | 70.529 (2) | Oxiii—Bi—Oxxviii | 180.0 |
Bi—Ba—O | 38.29 (3) | Oxiv—Bi—Oxxv | 180.0 |
Bi—Ba—Oxiii | 38.29 (3) | Oxiv—Bi—Oxxvii | 90.0 |
Bi—Ba—Oxiv | 38.29 (3) | Oxiv—Bi—Oxxviii | 90.0 |
Bi—Ba—Ovii | 147.77 (3) | Oxxv—Bi—Oxxvii | 90.0 |
Bi—Ba—Oxv | 88.251 (15) | Oxxv—Bi—Oxxviii | 90.0 |
Bi—Ba—Oxvi | 88.251 (16) | Oxxvii—Bi—Oxxviii | 90.0 |
Bi—Ba—Oxvii | 147.77 (3) | Ba—Sb—Baii | 70.529 (2) |
Bi—Ba—Oxviii | 88.251 (15) | Ba—Sb—Baiv | 70.5288 (10) |
Bi—Ba—Oxix | 88.251 (16) | Ba—Sb—Bavi | 70.5288 (10) |
Bi—Ba—Oxx | 147.77 (3) | Ba—Sb—Baxxix | 109.4712 (10) |
Bi—Ba—Oxxi | 88.251 (15) | Ba—Sb—Baxxx | 109.471 (2) |
Bivii—Ba—Biviii | 109.471 (2) | Ba—Sb—Baxxxi | 109.4712 (10) |
Bivii—Ba—Biix | 109.4712 (10) | Ba—Sb—Baxxxii | 180.0 |
Bivii—Ba—Sb | 70.5288 (10) | Ba—Sb—Ovii | 54.7356 (5) |
Bivii—Ba—Sbx | 180.0 | Ba—Sb—Oxxxiii | 125.2644 (5) |
Bivii—Ba—Sbxi | 70.529 (2) | Ba—Sb—Oxvii | 54.7356 (5) |
Bivii—Ba—Sbxii | 70.5288 (10) | Ba—Sb—Oxxxiv | 125.2644 (5) |
Bivii—Ba—O | 147.77 (3) | Ba—Sb—Oxx | 54.7356 (10) |
Bivii—Ba—Oxiii | 88.251 (16) | Ba—Sb—Oxxxv | 125.2644 (10) |
Bivii—Ba—Oxiv | 88.251 (15) | Baii—Sb—Baiv | 109.4712 (10) |
Bivii—Ba—Ovii | 38.29 (3) | Baii—Sb—Bavi | 109.4712 (10) |
Bivii—Ba—Oxv | 38.29 (3) | Baii—Sb—Baxxix | 70.5288 (10) |
Bivii—Ba—Oxvi | 38.29 (3) | Baii—Sb—Baxxx | 180.0 |
Bivii—Ba—Oxvii | 88.251 (15) | Baii—Sb—Baxxxi | 70.5288 (10) |
Bivii—Ba—Oxviii | 147.77 (3) | Baii—Sb—Baxxxii | 109.471 (2) |
Bivii—Ba—Oxix | 88.251 (15) | Baii—Sb—Ovii | 54.7356 (5) |
Bivii—Ba—Oxx | 88.251 (15) | Baii—Sb—Oxxxiii | 125.2644 (5) |
Bivii—Ba—Oxxi | 88.251 (16) | Baii—Sb—Oxvii | 54.7356 (5) |
Biviii—Ba—Biix | 109.4712 (10) | Baii—Sb—Oxxxiv | 125.2644 (5) |
Biviii—Ba—Sb | 70.5288 (10) | Baii—Sb—Oxx | 125.2644 (10) |
Biviii—Ba—Sbx | 70.529 (2) | Baii—Sb—Oxxxv | 54.7356 (10) |
Biviii—Ba—Sbxi | 180.0 | Baiv—Sb—Bavi | 109.471 (2) |
Biviii—Ba—Sbxii | 70.5288 (10) | Baiv—Sb—Baxxix | 70.529 (2) |
Biviii—Ba—O | 88.251 (16) | Baiv—Sb—Baxxx | 70.5288 (10) |
Biviii—Ba—Oxiii | 147.77 (3) | Baiv—Sb—Baxxxi | 180.0 |
Biviii—Ba—Oxiv | 88.251 (15) | Baiv—Sb—Baxxxii | 109.4712 (10) |
Biviii—Ba—Ovii | 88.251 (15) | Baiv—Sb—Ovii | 125.2644 (5) |
Biviii—Ba—Oxv | 147.77 (3) | Baiv—Sb—Oxxxiii | 54.7356 (5) |
Biviii—Ba—Oxvi | 88.251 (15) | Baiv—Sb—Oxvii | 54.7356 (5) |
Biviii—Ba—Oxvii | 38.29 (3) | Baiv—Sb—Oxxxiv | 125.2644 (5) |
Biviii—Ba—Oxviii | 38.29 (3) | Baiv—Sb—Oxx | 54.7356 (10) |
Biviii—Ba—Oxix | 38.29 (3) | Baiv—Sb—Oxxxv | 125.2644 (10) |
Biviii—Ba—Oxx | 88.251 (15) | Bavi—Sb—Baxxix | 180.0 |
Biviii—Ba—Oxxi | 147.77 (3) | Bavi—Sb—Baxxx | 70.5288 (10) |
Biix—Ba—Sb | 70.529 (2) | Bavi—Sb—Baxxxi | 70.529 (2) |
Biix—Ba—Sbx | 70.5288 (10) | Bavi—Sb—Baxxxii | 109.4712 (10) |
Biix—Ba—Sbxi | 70.5288 (10) | Bavi—Sb—Ovii | 54.7356 (5) |
Biix—Ba—Sbxii | 180.0 | Bavi—Sb—Oxxxiii | 125.2644 (5) |
Biix—Ba—O | 88.251 (15) | Bavi—Sb—Oxvii | 125.2644 (5) |
Biix—Ba—Oxiii | 88.251 (15) | Bavi—Sb—Oxxxiv | 54.7356 (5) |
Biix—Ba—Oxiv | 147.77 (3) | Bavi—Sb—Oxx | 54.7356 (10) |
Biix—Ba—Ovii | 88.251 (16) | Bavi—Sb—Oxxxv | 125.2644 (10) |
Biix—Ba—Oxv | 88.251 (15) | Baxxix—Sb—Baxxx | 109.4712 (10) |
Biix—Ba—Oxvi | 147.77 (3) | Baxxix—Sb—Baxxxi | 109.471 (2) |
Biix—Ba—Oxvii | 88.251 (16) | Baxxix—Sb—Baxxxii | 70.5288 (10) |
Biix—Ba—Oxviii | 88.251 (15) | Baxxix—Sb—Ovii | 125.2644 (5) |
Biix—Ba—Oxix | 147.77 (3) | Baxxix—Sb—Oxxxiii | 54.7356 (5) |
Biix—Ba—Oxx | 38.29 (3) | Baxxix—Sb—Oxvii | 54.7356 (5) |
Biix—Ba—Oxxi | 38.29 (3) | Baxxix—Sb—Oxxxiv | 125.2644 (5) |
Sb—Ba—Sbx | 109.4712 (10) | Baxxix—Sb—Oxx | 125.2644 (10) |
Sb—Ba—Sbxi | 109.4712 (10) | Baxxix—Sb—Oxxxv | 54.7356 (10) |
Sb—Ba—Sbxii | 109.471 (2) | Baxxx—Sb—Baxxxi | 109.4712 (10) |
Sb—Ba—O | 141.71 (3) | Baxxx—Sb—Baxxxii | 70.529 (2) |
Sb—Ba—Oxiii | 141.71 (3) | Baxxx—Sb—Ovii | 125.2644 (5) |
Sb—Ba—Oxiv | 141.71 (3) | Baxxx—Sb—Oxxxiii | 54.7356 (5) |
Sb—Ba—Ovii | 32.24 (3) | Baxxx—Sb—Oxvii | 125.2644 (5) |
Sb—Ba—Oxv | 91.749 (15) | Baxxx—Sb—Oxxxiv | 54.7356 (5) |
Sb—Ba—Oxvi | 91.749 (16) | Baxxx—Sb—Oxx | 54.7356 (10) |
Sb—Ba—Oxvii | 32.24 (3) | Baxxx—Sb—Oxxxv | 125.2644 (10) |
Sb—Ba—Oxviii | 91.749 (15) | Baxxxi—Sb—Baxxxii | 70.5288 (10) |
Sb—Ba—Oxix | 91.749 (16) | Baxxxi—Sb—Ovii | 54.7356 (5) |
Sb—Ba—Oxx | 32.24 (3) | Baxxxi—Sb—Oxxxiii | 125.2644 (5) |
Sb—Ba—Oxxi | 91.749 (15) | Baxxxi—Sb—Oxvii | 125.2644 (5) |
Sbx—Ba—Sbxi | 109.471 (2) | Baxxxi—Sb—Oxxxiv | 54.7356 (5) |
Sbx—Ba—Sbxii | 109.4712 (10) | Baxxxi—Sb—Oxx | 125.2644 (10) |
Sbx—Ba—O | 32.24 (3) | Baxxxi—Sb—Oxxxv | 54.7356 (10) |
Sbx—Ba—Oxiii | 91.749 (16) | Baxxxii—Sb—Ovii | 125.2644 (5) |
Sbx—Ba—Oxiv | 91.749 (15) | Baxxxii—Sb—Oxxxiii | 54.7356 (5) |
Sbx—Ba—Ovii | 141.71 (3) | Baxxxii—Sb—Oxvii | 125.2644 (5) |
Sbx—Ba—Oxv | 141.71 (3) | Baxxxii—Sb—Oxxxiv | 54.7356 (5) |
Sbx—Ba—Oxvi | 141.71 (3) | Baxxxii—Sb—Oxx | 125.2644 (10) |
Sbx—Ba—Oxvii | 91.749 (15) | Baxxxii—Sb—Oxxxv | 54.7356 (10) |
Sbx—Ba—Oxviii | 32.24 (3) | Ovii—Sb—Oxxxiii | 180.0 |
Sbx—Ba—Oxix | 91.749 (15) | Ovii—Sb—Oxvii | 90.0 |
Sbx—Ba—Oxx | 91.749 (15) | Ovii—Sb—Oxxxiv | 90.0 |
Sbx—Ba—Oxxi | 91.749 (16) | Ovii—Sb—Oxx | 90.0 |
Sbxi—Ba—Sbxii | 109.4712 (10) | Ovii—Sb—Oxxxv | 90.0 |
Sbxi—Ba—O | 91.749 (16) | Oxxxiii—Sb—Oxvii | 90.0 |
Sbxi—Ba—Oxiii | 32.24 (3) | Oxxxiii—Sb—Oxxxiv | 90.0 |
Sbxi—Ba—Oxiv | 91.749 (15) | Oxxxiii—Sb—Oxx | 90.0 |
Sbxi—Ba—Ovii | 91.749 (15) | Oxxxiii—Sb—Oxxxv | 90.0 |
Sbxi—Ba—Oxv | 32.24 (3) | Oxvii—Sb—Oxxxiv | 180.0 |
Sbxi—Ba—Oxvi | 91.749 (15) | Oxvii—Sb—Oxx | 90.0 |
Sbxi—Ba—Oxvii | 141.71 (3) | Oxvii—Sb—Oxxxv | 90.0 |
Sbxi—Ba—Oxviii | 141.71 (3) | Oxxxiv—Sb—Oxx | 90.0 |
Sbxi—Ba—Oxix | 141.71 (3) | Oxxxiv—Sb—Oxxxv | 90.0 |
Sbxi—Ba—Oxx | 91.749 (15) | Oxx—Sb—Oxxxv | 180.0 |
Sbxi—Ba—Oxxi | 32.24 (3) | Ba—O—Bai | 89.840 (4) |
Sbxii—Ba—O | 91.749 (15) | Ba—O—Bav | 89.840 (4) |
Sbxii—Ba—Oxiii | 91.749 (15) | Ba—O—Baxxv | 173.94 (5) |
Sbxii—Ba—Oxiv | 32.24 (3) | Ba—O—Bi | 86.97 (3) |
Sbxii—Ba—Ovii | 91.749 (16) | Ba—O—Sbx | 93.03 (3) |
Sbxii—Ba—Oxv | 91.749 (15) | Bai—O—Bav | 173.94 (5) |
Sbxii—Ba—Oxvi | 32.24 (3) | Bai—O—Baxxv | 89.840 (4) |
Sbxii—Ba—Oxvii | 91.749 (16) | Bai—O—Bi | 86.97 (3) |
Sbxii—Ba—Oxviii | 91.749 (15) | Bai—O—Sbx | 93.03 (3) |
Sbxii—Ba—Oxix | 32.24 (3) | Bav—O—Baxxv | 89.840 (4) |
Sbxii—Ba—Oxx | 141.71 (3) | Bav—O—Bi | 86.97 (3) |
Sbxii—Ba—Oxxi | 141.71 (3) | Bav—O—Sbx | 93.03 (3) |
O—Ba—Oxiii | 64.92 (4) | Baxxv—O—Bi | 86.97 (3) |
O—Ba—Oxiv | 64.92 (4) | Baxxv—O—Sbx | 93.03 (3) |
O—Ba—Ovii | 173.94 (5) | Bi—O—Sbx | 180.0 |
O—Ba—Oxv | 119.9076 (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, y−1/2, z−1/2; (xi) x−1/2, y, z−1/2; (xii) x−1/2, y−1/2, 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 formula | BaBiO3 | BaBiO3 | BaBiO3 | BaBiO3 |
Mr | 394.31 | 394.31 | 394.31 | 394.31 |
Crystal system, space group | Monoclinic, P21/n | Monoclinic, I2/m | Trigonal, R3 | Cubic, Fm3m |
Temperature (K) | 4 | 200 | 498 | 893 |
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), 90 | 90, 90.2288 (6), 90 | 90, 90, 120 | 90, 90, 90 |
V (Å3) | 327.18 (1) | 328.40 (1) | 497.34 (3) | 675.88 (4) |
Z | 4 | 4 | 6 | 8 |
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 fit | Rp = 0.051, Rwp = 0.057, Rexp = 0.029, R(F2) = 0.10941, χ2 = 8.762 | Rp = 0.051, Rwp = 0.057, Rexp = 0.042, R(F2) = 0.13819, χ2 = 4.162 | Rp = 0.087, Rwp = 0.100, Rexp = 0.111, R(F2) = 0.14504, χ2 = 1.664 | Rp = 0.092, Rwp = 0.100, Rexp = 0.109, R(F2) = 0.11218, χ2 = 1.690 |
No. of data points | 4404 | 4404 | 4404 | 4404 |
No. of parameters | 63 | 50 | 34 | 27 |
(BA2BISBO6_4K_phase_1) | (BA2BISBO6_325K_phase_1) | (BA2BISBO6_570K_phase_1) | |
Crystal data | |||
Chemical formula | Ba2BiO6Sb | Ba2BiO6Sb | Ba2BiO6Sb |
Mr | 701.38 | 701.38 | 701.38 |
Crystal system, space group | Monoclinic, I2/m | Trigonal, R3 | Cubic, Fm3m |
Temperature (K) | 4 | 325 | 570 |
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), 90 | 90, 90, 120 | 90, 90, 90 |
V (Å3) | 310.71 (2) | 469.66 (2) | 631.48 (5) |
Z | 2 | 3 | 4 |
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 fit | Rp = 0.048, Rwp = 0.056, Rexp = 0.034, R(F2) = 0.09490, χ2 = 5.856 | Rp = 0.040, Rwp = 0.050, Rexp = 0.036, R(F2) = 0.12803, χ2 = 4.121 | Rp = 0.079, Rwp = 0.108, Rexp = 0.129, R(F2) = 0.12121, χ2 = 1.346 |
No. of data points | 4404 | 4404 | 4404 |
No. of parameters | 44 | 35 | 27 |
Computer programs: GSAS.
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