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The title compound generates diffraction patterns which are indexable within the framework of the higher-dimensional description of incommensurate structures. However, it is difficult to discriminate the main reflections from the satellite ones. This paper has clarified that the structure can be treated as a strongly modulated structure with sawtooth-like modulation functions and is classified as an incommensurate crystallographic shear (CS) structure. The structure consists of domains isostructural to β-Bi2Ti4O11 and domain boundaries composed of TiO6 octahedra. Ba and Bi ions are accommodated in the cavities between TiO6 octahedra in the domain. Domain boundaries are aperiodically inserted, in contrast to the usual CS structures, forming an incommensurate structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768105001655/sn5011sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105001655/sn5011sup2.hkl
Contains datablock (I)

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768105001655/sn5011sup3.pdf
Supplementary material

Computing details top

Program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
(I) top
Crystal data top
Ba0.0504Bi0.2661O1.8165Ti0.6835F(000) = 218
Mr = 124.3Dx = 6.085 (1) Mg m3
Monoclinic, I2/m(α1γ)00†Nb Kα radiation, λ = 0.7476 Å
q = 0.36693c*Cell parameters from 4621 reflections
a = 10.6914 (3) Åθ = 2.5–45°
b = 3.7963 (1) ŵ = 38.91 mm1
c = 3.3457 (1) ÅT = 298 K
β = 92.625 (2)°Prism, pale yellow
V = 135.65 (1) Å30.10 × 0.05 × 0.04 mm
Z = 4
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, −x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, x4; (5) 1/2+x1, 1/2+x2, 1/2+x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, 1/2−x3, 1/2−x4; (7) 1/2−x1, 1/2−x2, 1/2−x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, 1/2+x3, 1/2+x4.

Data collection top
Mac Science DIP320
diffractometer
925 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.033
ω scansθmax = 45°, θmin = 2.5°
Absorption correction: empirical (using intensity measurements)
?
h = 1515
Tmin = 0.161, Tmax = 0.274k = 43
2389 measured reflectionsl = 73
1059 independent reflections
Refinement top
Refinement on F(Δ/σ)max = 0.006
R[F2 > 2σ(F2)] = 0.042Δρmax = 3.08 e Å3
S = 1.85Δρmin = 2.56 e Å3
925 reflectionsExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
81 parametersExtinction coefficient: 0.002725
Weighting scheme based on measured s.u.'s w = 1/σ2(F)
Crystal data top
Ba0.0504Bi0.2661O1.8165Ti0.6835β = 92.625 (2)°
Mr = 124.3V = 135.65 (1) Å3
Monoclinic, I2/m(α1γ)00†Z = 4
q = 0.36693c*Nb Kα radiation, λ = 0.7476 Å
a = 10.6914 (3) ŵ = 38.91 mm1
b = 3.7963 (1) ÅT = 298 K
c = 3.3457 (1) Å0.10 × 0.05 × 0.04 mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, −x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, x4; (5) 1/2+x1, 1/2+x2, 1/2+x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, 1/2−x3, 1/2−x4; (7) 1/2−x1, 1/2−x2, 1/2−x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, 1/2+x3, 1/2+x4.

Data collection top
Mac Science DIP320
diffractometer
1059 independent reflections
Absorption correction: empirical (using intensity measurements)
?
925 reflections with I > 2σ(I)
Tmin = 0.161, Tmax = 0.274Rint = 0.033
2389 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04281 parameters
S = 1.85Δρmax = 3.08 e Å3
925 reflectionsΔρmin = 2.56 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ba10.0822 (10)00.689 (3)0.0089 (15)*0.1592
Bi10.1029 (14)00.755 (4)0.012 (3)0.8408
Ti10.358 (2)00.711 (7)0.0059 (3)
O10.2102 (4)00.8802 (14)0.0092 (13)
O20.500.50.012 (4)
O30.589 (6)00.760 (13)0.0084 (16)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Bi10.051 (6)0.037 (7)0.023 (4)00.015 (3)0
Ti10.0044 (5)0.0075 (8)0.0058 (4)00.0012 (3)0
O10.0036 (15)0.015 (3)0.0085 (18)00.0008 (12)0
O20.001 (3)0.018 (8)0.018 (6)00.008 (4)0
O30.010 (2)0.012 (4)0.0026 (18)00.0032 (15)0
Bond lengths (Å) top
AverageMinimumMaximum
Ba1—O1i3.07 (3)2.96 (4)3.23 (4)
Ba1—O12.47 (3)1.98 (4)2.80 (4)
Ba1—O1ii3.58 (3)3.29 (4)3.95 (4)
Ba1—O1iii3.55 (3)3.19 (4)4.08 (4)
Ba1—O1iv3.16 (3)3.11 (3)3.22 (3)
Ba1—O1v2.49 (2)2.396 (19)2.67 (3)
Ba1—O1vi2.49 (2)2.396 (19)2.67 (3)
Ba1—O2vii3.136 (12)2.79 (2)3.50 (3)
Ba1—O2viii3.136 (12)2.79 (2)3.50 (3)
Ba1—O3ix2.57 (6)2.48 (6)2.75 (7)
Ba1—O3x2.57 (6)2.48 (6)2.75 (7)
Ba1—O3v2.89 (9)2.72 (10)3.08 (11)
Ba1—O3vi2.89 (9)2.72 (10)3.08 (11)
Bi1—O1i3.15 (3)2.99 (3)3.32 (3)
Bi1—O12.12 (3)1.98 (3)2.17 (3)
Bi1—O1ii3.33 (3)3.21 (3)3.53 (3)
Bi1—O1iv3.27 (3)3.13 (3)3.39 (3)
Bi1—O1v2.40 (2)2.38 (2)2.47 (2)
Bi1—O1vi2.40 (2)2.38 (2)2.47 (2)
Bi1—O2vii3.379 (17)3.196 (17)3.55 (2)
Bi1—O2viii3.379 (17)3.196 (17)3.55 (2)
Bi1—O3ix2.48 (6)2.43 (5)2.57 (7)
Bi1—O3x2.48 (6)2.43 (5)2.57 (7)
Bi1—O3v3.12 (10)3.05 (11)3.16 (11)
Bi1—O3vi3.12 (10)3.05 (11)3.16 (11)
Ti1—O1i3.12 (6)2.07 (9)4.27 (5)
Ti1—O12.03 (6)1.96 (6)2.12 (6)
Ti1—O1xi4.73 (6)3.70 (6)5.97 (7)
Ti1—O1xii4.73 (6)3.70 (6)5.97 (7)
Ti1—O1xiii4.38 (5)3.44 (5)4.69 (5)
Ti1—O1v1.934 (12)1.913 (7)1.986 (16)
Ti1—O1xiv3.89 (5)3.58 (5)4.25 (7)
Ti1—O1xv4.38 (5)3.44 (5)4.69 (5)
Ti1—O1vi1.934 (12)1.913 (7)1.986 (16)
Ti1—O1xvi3.89 (5)3.58 (5)4.25 (7)
Ti1—O21.87 (6)1.80 (5)1.96 (9)
Ti1—O2ii2.21 (5)2.20 (5)2.21 (5)
Ti1—O31.96 (14)1.86 (14)2.03 (15)
Ti1—O3vii3.70 (11)3.59 (11)3.83 (10)
Ti1—O3ix3.74 (11)3.67 (12)3.79 (12)
Ti1—O3viii3.70 (11)3.59 (11)3.83 (10)
Ti1—O3x3.74 (11)3.67 (12)3.79 (12)
Ti1—O3xvii1.87 (10)1.81 (11)1.92 (9)
Ti1—O3xviii1.89 (11)1.76 (9)2.06 (9)
Symmetry codes: (i) x1, x2, x31, x4; (ii) x1, x2, x3+1, x4; (iii) x1, x2, x3+1, x4; (iv) x1, x2, x3+2, x4; (v) x1+1/2, x21/2, x3+3/2, x1/2; (vi) x1+1/2, x2+1/2, x3+3/2, x1/2; (vii) x11/2, x21/2, x31/2, x1/2; (viii) x11/2, x2+1/2, x31/2, x1/2; (ix) x11/2, x21/2, x3+1/2, x1/2; (x) x11/2, x2+1/2, x3+1/2, x1/2; (xi) x1+1/2, x21/2, x3+1/2, x1/2; (xii) x1+1/2, x2+1/2, x3+1/2, x1/2; (xiii) x1+1/2, x21/2, x3+1/2, x1/2; (xiv) x1+1/2, x21/2, x3+5/2, x1/2; (xv) x1+1/2, x2+1/2, x3+1/2, x1/2; (xvi) x1+1/2, x2+1/2, x3+5/2, x1/2; (xvii) x1+1, x2, x3+1, x4; (xviii) x1+1, x2, x3+2, x4.

Experimental details

Crystal data
Chemical formulaBa0.0504Bi0.2661O1.8165Ti0.6835
Mr124.3
Crystal system, space groupMonoclinic, I2/m(α1γ)00†
Temperature (K)298
Wave vectorsq = 0.36693c*
a, b, c (Å)10.6914 (3), 3.7963 (1), 3.3457 (1)
β (°) 92.625 (2)
V3)135.65 (1)
Z4
Radiation typeNb Kα, λ = 0.7476 Å
µ (mm1)38.91
Crystal size (mm)0.10 × 0.05 × 0.04
Data collection
DiffractometerMac Science DIP320
diffractometer
Absorption correctionEmpirical (using intensity measurements)
Tmin, Tmax0.161, 0.274
No. of measured, independent and
observed [I > 2σ(I)] reflections
2389, 1059, 925
Rint0.033
(sin θ/λ)max1)0.946
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.042, ?, 1.85
No. of reflections925
No. of parameters81
No. of restraints?
Δρmax, Δρmin (e Å3)3.08, 2.56

† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, −x3, −x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2, x3, x4; (5) 1/2+x1, 1/2+x2, 1/2+x3, 1/2+x4; (6) 1/2−x1, 1/2+x2, 1/2−x3, 1/2−x4; (7) 1/2−x1, 1/2−x2, 1/2−x3, 1/2−x4; (8) 1/2+x1, 1/2−x2, 1/2+x3, 1/2+x4.

Computer programs: (Jana2000; Petricek and Dusek, 2000).

 

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