Dibarium tricadmium bis­muthide(-I,-III) oxide, Ba2Cd3−δBi3O

Xia, S.-Q.; Bobev, S.

doi:10.1107/S1600536810046283

Dibarium tricadmium bismuthide(-I,-III) oxide, Ba₂Cd_3−δBi₃O

Ba₂Cd_2.13Bi₃O, a new bismuthide(-I,-III) oxide, crystallizes with a novel body-centered tetragonal structure (Pearson code tI36). The crystal structure contains eight crystallographically unique sites in the asymmetric unit, all on special positions. Two Ba, one Cd and two Bi atoms have site symmetry 4mm, the third Bi atom has mmm. and the O atom has $\overline{4}$ m2 symmetry; the second Cd site (2mm. symmetry) is not fully occupied. The layered structure is complex and can be considered as an intergrowth of two types of slabs, viz. BaCdBiO with the ZrCuSiAs type and BaCd₂Bi₂ with the CeMg₂Si₂ type.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536810046283/wm2421sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536810046283/wm2421Isup2.hkl Contains datablock I

checkCIF report

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (Bi-Cd) = 0.001 Å
Disorder in main residue
R factor = 0.032
wR factor = 0.073
Data-to-parameter ratio = 17.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......          O

Author Response: This is not an organometallic structure, but an oxide. The O2- ions are in tetrahedral holes of Ba2+ cations. It is a normal coordination for O2-.

PLAT150_ALERT_1_A Volume as Calculated Differs from that Given ...     979.50 Ang-3

Author Response: Reported volume is 979.5(2), no difference with the calculated


Alert level B
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.46
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.71 eA-3
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -2.49 eA-3
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -2.18 eA-3
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.97 eA-3
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.83 eA-3
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.83 eA-3
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.80 eA-3
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.58 eA-3
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ...        -16 Units
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA1    --  BI2     ..       3.86 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA1    --  BI2     ..       3.86 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA1    --  BI2     ..       3.86 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA1    --  BI2     ..       3.86 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  BI1     ..       3.58 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  BI1     ..       3.58 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  BI1     ..       3.58 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  BI1     ..       3.58 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  CD2     ..       3.61 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  CD2     ..       3.61 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  CD2     ..       3.61 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  CD2     ..       3.61 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  BI3     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  BI3     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  BI3     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BA2    --  BI3     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   CD1    --  BA2     ..       3.96 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   CD1    --  BA2     ..       3.96 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   CD2    --  BA2     ..       3.61 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   CD2    --  BA2     ..       3.61 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   CD2    --  BA2     ..       3.61 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   CD2    --  BA2     ..       3.61 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI1    --  BA2     ..       3.58 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI1    --  BA2     ..       3.58 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI1    --  BA2     ..       3.58 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI1    --  BA2     ..       3.58 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI2    --  BA1     ..       3.86 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI2    --  BA1     ..       3.86 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI2    --  BA1     ..       3.86 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI2    --  BA1     ..       3.86 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI3    --  BA2     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI3    --  BA2     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI3    --  BA2     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BI3    --  BA2     ..       3.66 Ang.
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          8
PLAT927_ALERT_1_C Reported and Calculated  wR2 * 100.0 Differ by .      -0.17

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:Ba2 Bi3 Cd2.13 O1
            Atom count from the _atom_site data:  Ba2 Bi3 Cd2.13
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  Ba2 Bi3 Cd2.13 O
           TEST: Compare cell contents of formula and atom_site data
           WARNING: Unexpected atom type is in site list: O2-
           WARNING: Formula and atom_type_symbol element names mismatch.

           atom    Z*formula  cif sites diff
           Ba         8.00      8.00    0.00
           Bi        12.00     12.00    0.00
           Cd         8.52      8.52    0.00
           O          4.00      0.00    4.00
            WARNING: Site labels do not match formula elements
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.     124.16
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       3.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          1

   2 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  52 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

  43 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Comment top

Our previous work in the A–Cd–Bi systems, where the symbol 'A' is used to denote Ca, Sr, Ba, Eu, and Yb, led to the identification of several novel compounds such as Ba₁₁Cd₈Bi₁₄ (Xia & Bobev, 2006a), Eu₁₀Cd₈Bi₁₂ (Xia & Bobev, 2007), Sr₂₁Cd₄Bi₁₈ (Xia & Bobev, 2008), among others. During these exploratory investigations, a new phase was serendipitously discovered. Upon subsequent structural work by means of single-crystal X-ray diffraction, it turned out to be the quaternary bismuthide(-I,-III) oxide Ba₂Cd_2.13Bi₃O. It crystallizes in space group I4/mmm in what appears to be a structure with a previously unreported structure type.

The crystal structure of the title compound is shown schematically in Figure 1. In this representation, the layered nature of the structure and the basic building blocks are emphasized. As seen from the plot, it can be readily described as consisting of PbO-type layers of fused [CdBi₄] tetrahedra, running parallel to the ab plane and which are alternately stacked along the c axis with BaO slabs and Bi square-nets (Figure 1). The actual structure is more complicated due to the partially occupied Cd2 site. The Cd2 atoms cap the Bi square-nets from above and below and link these fragments to the CdBi slabs. Figure 2 shows a representation with anisotropic displacement ellipsoids.

The observed Cd–Bi (from 2.9688 (14) to 3.0565 (14) Å) and Bi–Bi distances (3.3514 (3) Å) are comparable to those reported for other cadmium-bismuthides such as BaCdBi₂ (Brechtel et al., 1981), Ba₁₁Cd₈Bi₁₄ (Xia & Bobev, 2006a), Eu₁₀Cd₈Bi₁₂ (Xia & Bobev, 2007), Sr₂₁Cd₄Bi₁₈ (Xia & Bobev, 2008), Ba₂Cd₃Bi₄ (Cordier et al., 1982; Xia & Bobev, 2006b). The Cd–Bi distances involving the Cd2 atoms are shorter, but due to the very low occupancy of the Cd site (close to 1/8 occupied), the physical significance of such contacts is hard to be rationalized. The Ba–O contacts (2.6736 (14) Å) match well the recently reported Ba–O distances for Ba₅Cd₂Sb₅O_x (0.5<x<0.7) (Saparov & Bobev, 2010).

Being a new structure type, it is important to relate the structure of the title compound to the structure(s) of previously reported phases with known structure types (Villars & Calvert, 1991). A good starting point for a discussion is BaCdBi₂ (Brechtel et al., 1981), reported with the ZrAl₃ type (Villars & Calvert, 1991). Coincidentally, BaCdBi₂ also crystallizes in space group I4/mmm and with cell parameters a = 4.77 Å and c = 23.6 Å. This structure features the very same PbO-type CdBi layers, stacked along the c-axis in alternating order with Bi square-nets. Not considering the partially occupied Cd2 site (for simplicity), one can then immediately reason that replacing every other BaBi slab in BaCdBi₂ with a BaO slab will yield a hypothetical Ba₂Cd₂Bi₃O compound. The latter can be considered as a super-structure of BaCdBi₂ with doubled periodicity along the stacking detection, i.e., the c axis. Another way to relate the structure under consideration to other structure types is to consider the Cd2 site fully occupied and rationalize the structure of such an ordered Ba₂Cd₃Bi₃O compound as an intergrowth of two types of slabs – BaCdBiO with the ZrCuSiAs type and BaCd₂Bi₂ with the CeMg₂Si₂ type, respectively. This line of thinking is schematically illustrated in Figure 1.

Related literature top

Isotypic compounds are not known; however, there are several compounds whose structures are based on fused CdBi₄ tetrahedral fragments, including BaCdBi₂ (Brechtel et al., 1981), Ba₁₁Cd₈Bi₁₄ (Xia & Bobev, 2006a), Eu₁₀Cd₈Bi₁₂ (Xia & Bobev, 2007), Sr₂₁Cd₄Bi₁₈ (Xia & Bobev, 2008). Condensed trigonal CdBi₅ bi-pyramids and distorted CdBi₆ octahedra are known for Ba₂Cd₃Bi₄ (Cordier et al., 1982; Xia & Bobev, 2006b). The serendipitous discovery of the title compound was the result of a systematic study of the Ba—Cd—Bi system, inspired from the identification of Ba₃Cd₂Sb₄ (Saparov et al., 2008). The compound BaCdSbF (Saparov & Bobev, 2010) is an example of a structure that epitomizes the BaCdBiO slabs. Recently, the idea that intermetallic oxide-pnictides and fluoride-pnictides could be a widespread class of quaternary solids has been discussed on the examples of Ba₅Cd₂Sb₅O_x (0.5<x<0.7) and Ba₅Cd₂Sb₅F (Saparov & Bobev, 2010). Theoretical considerations of non-classical electron-rich networks of the pnictigen elements is proved by Papoian & Hoffmann (2000). For standardization of the atomic coordinates, the program STRUCTURE-TIDY was used (Gelato & Parthé, 1987). For further information on structure types among intermetallic phases, we refer to Pearson's Handbook (Villars & Calvert, 1991).

Experimental top

Handling of the reagents was done in an argon-filled glove box or under vacuum. All metals were with a stated purity higher than 99.9% (metal basis). They were purchased from Alfa, kept in a glove box, and were used as received.

The flux reaction was carried out in a 2 cm³ alumina crucible, using a mixture of elemental Ba and Cd in a molar ratio 3 : 2 and ca 2.1 grams of Bi. The reaction was aimed at growing crystals of Ba₃Cd₂Bi₄, a hitherto unknown phase with the Ba₃Cd₂Sb₄ structure (Saparov et al., 2008), using excess of bismuth as a metal flux. The crucible was subsequently enclosed and flame-sealed in an evacuated fused silica ampoule, and then was heated at 200Kh^-1 to 973 K, homogenized at 973 K for 20 h, cooled at a rate of -5Kh^-1 to 723 K, where the excess Bi was removed by decanting it, leaving behind some irregularly shaped silver pieces and a few dark-to-black plates. The former were confirmed (via single-crystal and powder X-ray diffraction) to be Ba₂Cd₃Bi₄ (Xia & Bobev, 2006b) and the latter turned out to be the title compound.

After the structure of the new compound was solved from single-crystal X-ray diffraction data, it was realized that an unadventurous exposure of the starting materials to air has led to the formation of Ba₂Cd_2.13Bi₃O (minor product), alongside the intermetallic phase (major product). Subsequent attempts to produce Ba₂Cd_2.13Bi₃O in quantitative yields from reactions of Ba, Cd, Bi and BaO₂ (Acros, 95%) were not successful, suggesting it might be a metastable phase.

Structure description top

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008) and CrystalMaker (CrystalMaker, 2009); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

Fig. 1. Combined ball-and-stick and polyhedral representation of the crystal structure of the tetragonal Ba₂Cd_2.13Bi₃O, viewed approximately along [010]. The unit cell is outlined. Color code: Ba - light yellow, Cd - green, Bi - blue, and O - red.

Fig. 2. A plot of the Ba₂Cd_2.13Bi₃O structure with displacement ellipsoids drawn at the 95% probability level. Color code: Ba - light yellow, Cd - green, Bi - blue, and O - red. Cd2, which is partially occupied, is connected to the neighboring Bi atoms with broken cylinders. The long Bi3–Bi3 bonds within the square nest are depicted as open cylinders, while the mostly ionic Ba–O interactions are represented with thin lines. The unit cell is outlined.

Dibarium tricadmium bismuthide(-I,-III) oxide top

Crystal data top

Ba₂Cd_2.13Bi₃O	D_x = 7.788 Mg m⁻³
M_r = 1148.47	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4/mmm	Cell parameters from 938 reflections
Hall symbol: -I 4 2	θ = 4.7–26.7°
a = 4.7396 (4) Å	µ = 66.05 mm⁻¹
c = 43.601 (7) Å	T = 120 K
V = 979.5 (2) Å³	Plate, black
Z = 4	0.05 × 0.05 × 0.02 mm
F(000) = 1890

Data collection top

Bruker SMART APEX diffractometer	433 independent reflections
Radiation source: fine-focus sealed tube	386 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.066
ω scans	θ_max = 28.2°, θ_min = 0.9°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −6→6
T_min = 0.137, T_max = 0.352	k = −6→6
5274 measured reflections	l = −56→56

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F² > 2σ(F²)] = 0.032	Secondary atom site location: difference Fourier map
wR(F²) = 0.073	w = 1/[σ²(F_o²) + (0.0055P)² + 124.164P] where P = (F_o² + 2F_c²)/3
S = 1.22	(Δ/σ)_max < 0.001
433 reflections	Δρ_max = 4.75 e Å⁻³
25 parameters	Δρ_min = −1.93 e Å⁻³

Crystal data top

Ba₂Cd_2.13Bi₃O	Z = 4
M_r = 1148.47	Mo Kα radiation
Tetragonal, I4/mmm	µ = 66.05 mm⁻¹
a = 4.7396 (4) Å	T = 120 K
c = 43.601 (7) Å	0.05 × 0.05 × 0.02 mm
V = 979.5 (2) Å³

Data collection top

Bruker SMART APEX diffractometer	433 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2002)	386 reflections with I > 2σ(I)
T_min = 0.137, T_max = 0.352	R_int = 0.066
5274 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.032	0 restraints
wR(F²) = 0.073	w = 1/[σ²(F_o²) + (0.0055P)² + 124.164P] where P = (F_o² + 2F_c²)/3
S = 1.22	Δρ_max = 4.75 e Å⁻³
433 reflections	Δρ_min = −1.93 e Å⁻³
25 parameters

Special details top

Experimental. Selected in the glove box, crystals were put in a Paratone N oil and cut to the desired dimensions. The chosen crystal was mounted on a tip of a glass fiber and quickly transferred onto the goniometer. The crystal was kept under a cold nitrogen stream to protect from the ambient air and moisture.

Data collection is performed with four batch runs at φ = 0.00 ° (607 frames), at φ = 90.00 ° (607 frames), at φ = 180.00 ° (607 frames), and at φ = 270.00 (607 frames). Frame width = 0.30 ° in ω. Data are merged and treated with multi-scan absorption corrections.

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba1	0.0000	0.0000	0.22161 (7)	0.0529 (9)
Ba2	0.0000	0.0000	0.43606 (5)	0.0129 (4)
Cd1	0.0000	0.5000	0.13679 (4)	0.0181 (4)
Cd2	0.0000	0.0000	0.0330 (6)	0.020 (4)	0.13
Bi1	0.0000	0.0000	0.09251 (3)	0.0165 (3)
Bi2	0.0000	0.0000	0.32220 (3)	0.0145 (3)
Bi3	0.0000	0.5000	0.0000	0.0237 (4)
O	0.0000	0.5000	0.2500	0.037 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba1	0.0665 (15)	0.0665 (15)	0.0257 (14)	0.000	0.000	0.000
Ba2	0.0120 (6)	0.0120 (6)	0.0148 (10)	0.000	0.000	0.000
Cd1	0.0133 (9)	0.0217 (10)	0.0193 (9)	0.000	0.000	0.000
Cd2	0.014 (6)	0.014 (6)	0.032 (12)	0.000	0.000	0.000
Bi1	0.0109 (4)	0.0109 (4)	0.0278 (7)	0.000	0.000	0.000
Bi2	0.0137 (4)	0.0137 (4)	0.0161 (6)	0.000	0.000	0.000
Bi3	0.0123 (7)	0.0415 (9)	0.0173 (7)	0.000	0.000	0.000
O	0.029 (10)	0.029 (10)	0.052 (19)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Ba1—Oⁱ	2.6736 (14)	Cd2—Cd2^xv	2.87 (5)
Ba1—O	2.6736 (14)	Cd2—Ba2ⁱ	3.613 (9)
Ba1—Oⁱⁱ	2.6736 (14)	Cd2—Ba2^iv	3.613 (9)
Ba1—Oⁱⁱⁱ	2.6736 (14)	Cd2—Ba2^v	3.613 (9)
Ba1—Bi2^iv	3.8575 (16)	Cd2—Ba2ⁱⁱ	3.613 (9)
Ba1—Bi2ⁱ	3.8575 (16)	Bi1—Cd1^xiii	3.0565 (14)
Ba1—Bi2ⁱⁱ	3.8575 (16)	Bi1—Cd1^xi	3.0565 (14)
Ba1—Bi2^v	3.8575 (16)	Bi1—Cd1ⁱⁱⁱ	3.0565 (14)
Ba2—Bi1^iv	3.5756 (9)	Bi1—Ba2^iv	3.5756 (9)
Ba2—Bi1ⁱ	3.5756 (9)	Bi1—Ba2ⁱ	3.5756 (9)
Ba2—Bi1ⁱⁱ	3.5756 (9)	Bi1—Ba2ⁱⁱ	3.5756 (9)
Ba2—Bi1^v	3.5756 (9)	Bi1—Ba2^v	3.5756 (9)
Ba2—Cd2ⁱ	3.613 (9)	Bi2—Cd1^xvi	2.9688 (14)
Ba2—Cd2^iv	3.613 (9)	Bi2—Cd1ⁱ	2.9688 (14)
Ba2—Cd2ⁱⁱ	3.613 (9)	Bi2—Cd1^xvii	2.9688 (14)
Ba2—Cd2^v	3.613 (9)	Bi2—Cd1ⁱⁱ	2.9688 (14)
Ba2—Bi3^vi	3.6588 (16)	Bi2—Ba1^iv	3.8575 (16)
Ba2—Bi3^vii	3.6588 (16)	Bi2—Ba1ⁱ	3.8575 (16)
Ba2—Bi3^viii	3.6588 (16)	Bi2—Ba1^v	3.8575 (16)
Ba2—Bi3^ix	3.6588 (16)	Bi2—Ba1ⁱⁱ	3.8575 (16)
Cd1—Bi2ⁱ	2.9689 (14)	Bi3—Cd2^xv	2.771 (13)
Cd1—Bi2ⁱⁱ	2.9689 (14)	Bi3—Cd2^x	2.771 (13)
Cd1—Bi1	3.0565 (14)	Bi3—Cd2^xviii	2.771 (13)
Cd1—Bi1^x	3.0565 (14)	Bi3—Bi3^xii	3.3514 (3)
Cd1—Cd1^xi	3.3514 (3)	Bi3—Bi3^xi	3.3514 (3)
Cd1—Cd1^xii	3.3514 (3)	Bi3—Bi3^xiv	3.3514 (3)
Cd1—Cd1^xiii	3.3514 (3)	Bi3—Bi3^xiii	3.3514 (3)
Cd1—Cd1^xiv	3.3514 (3)	Bi3—Ba2ⁱ	3.6588 (16)
Cd1—Ba2ⁱⁱ	3.963 (2)	Bi3—Ba2^xix	3.6588 (16)
Cd1—Ba2ⁱ	3.963 (2)	Bi3—Ba2^xx	3.6588 (16)
Cd2—Bi1	2.60 (2)	Bi3—Ba2ⁱⁱ	3.6588 (16)
Cd2—Bi3^xi	2.771 (13)	O—Ba1ⁱ	2.6736 (14)
Cd2—Bi3ⁱⁱⁱ	2.771 (13)	O—Ba1^x	2.6736 (14)
Cd2—Bi3^xiii	2.771 (13)	O—Ba1ⁱⁱ	2.6736 (14)
Cd2—Bi3	2.771 (13)

Oⁱ—Ba1—O	77.62 (5)	Bi3^xi—Cd2—Bi3ⁱⁱⁱ	74.4 (4)
Oⁱ—Ba1—Oⁱⁱ	124.84 (12)	Bi1—Cd2—Bi3^xiii	121.2 (4)
O—Ba1—Oⁱⁱ	77.62 (5)	Bi3^xi—Cd2—Bi3^xiii	117.5 (9)
Oⁱ—Ba1—Oⁱⁱⁱ	77.62 (5)	Bi3ⁱⁱⁱ—Cd2—Bi3^xiii	74.4 (4)
O—Ba1—Oⁱⁱⁱ	124.84 (12)	Bi1—Cd2—Bi3	121.2 (4)
Oⁱⁱ—Ba1—Oⁱⁱⁱ	77.62 (5)	Bi3^xi—Cd2—Bi3	74.4 (4)
Oⁱ—Ba1—Bi2^iv	140.694 (10)	Bi3ⁱⁱⁱ—Cd2—Bi3	117.5 (9)
O—Ba1—Bi2^iv	140.694 (10)	Bi3^xiii—Cd2—Bi3	74.4 (4)
Oⁱⁱ—Ba1—Bi2^iv	71.62 (2)	Bi1—Cd2—Cd2^xv	180.0
Oⁱⁱⁱ—Ba1—Bi2^iv	71.62 (2)	Bi3^xi—Cd2—Cd2^xv	58.8 (4)
Oⁱ—Ba1—Bi2ⁱ	71.62 (2)	Bi3ⁱⁱⁱ—Cd2—Cd2^xv	58.8 (4)
O—Ba1—Bi2ⁱ	71.62 (2)	Bi3^xiii—Cd2—Cd2^xv	58.8 (4)
Oⁱⁱ—Ba1—Bi2ⁱ	140.694 (10)	Bi3—Cd2—Cd2^xv	58.8 (4)
Oⁱⁱⁱ—Ba1—Bi2ⁱ	140.694 (10)	Bi1—Cd2—Ba2ⁱ	68.0 (4)
Bi2^iv—Ba1—Bi2ⁱ	120.64 (8)	Bi3^xi—Cd2—Ba2ⁱ	138.99 (16)
Oⁱ—Ba1—Bi2ⁱⁱ	140.694 (9)	Bi3ⁱⁱⁱ—Cd2—Ba2ⁱ	138.99 (16)
O—Ba1—Bi2ⁱⁱ	71.62 (2)	Bi3^xiii—Cd2—Ba2ⁱ	68.47 (4)
Oⁱⁱ—Ba1—Bi2ⁱⁱ	71.62 (2)	Bi3—Cd2—Ba2ⁱ	68.47 (4)
Oⁱⁱⁱ—Ba1—Bi2ⁱⁱ	140.694 (9)	Cd2^xv—Cd2—Ba2ⁱ	112.0 (4)
Bi2^iv—Ba1—Bi2ⁱⁱ	75.81 (4)	Bi1—Cd2—Ba2^iv	68.0 (4)
Bi2ⁱ—Ba1—Bi2ⁱⁱ	75.81 (4)	Bi3^xi—Cd2—Ba2^iv	68.47 (4)
Oⁱ—Ba1—Bi2^v	71.62 (2)	Bi3ⁱⁱⁱ—Cd2—Ba2^iv	68.47 (4)
O—Ba1—Bi2^v	140.694 (9)	Bi3^xiii—Cd2—Ba2^iv	138.99 (16)
Oⁱⁱ—Ba1—Bi2^v	140.694 (9)	Bi3—Cd2—Ba2^iv	138.99 (16)
Oⁱⁱⁱ—Ba1—Bi2^v	71.62 (2)	Cd2^xv—Cd2—Ba2^iv	112.0 (4)
Bi2^iv—Ba1—Bi2^v	75.81 (4)	Ba2ⁱ—Cd2—Ba2^iv	136.1 (7)
Bi2ⁱ—Ba1—Bi2^v	75.81 (4)	Bi1—Cd2—Ba2^v	68.0 (4)
Bi2ⁱⁱ—Ba1—Bi2^v	120.64 (8)	Bi3^xi—Cd2—Ba2^v	138.99 (16)
Oⁱ—Ba1—Ba1ⁱ	38.81 (2)	Bi3ⁱⁱⁱ—Cd2—Ba2^v	68.47 (4)
O—Ba1—Ba1ⁱ	38.81 (2)	Bi3^xiii—Cd2—Ba2^v	68.47 (4)
Oⁱⁱ—Ba1—Ba1ⁱ	103.24 (10)	Bi3—Cd2—Ba2^v	138.99 (16)
Oⁱⁱⁱ—Ba1—Ba1ⁱ	103.24 (10)	Cd2^xv—Cd2—Ba2^v	112.0 (4)
Bi2^iv—Ba1—Ba1ⁱ	173.23 (11)	Ba2ⁱ—Cd2—Ba2^v	82.0 (3)
Bi2ⁱ—Ba1—Ba1ⁱ	66.13 (4)	Ba2^iv—Cd2—Ba2^v	82.0 (3)
Bi2ⁱⁱ—Ba1—Ba1ⁱ	107.110 (13)	Bi1—Cd2—Ba2ⁱⁱ	68.0 (4)
Bi2^v—Ba1—Ba1ⁱ	107.110 (13)	Bi3^xi—Cd2—Ba2ⁱⁱ	68.47 (4)
Oⁱ—Ba1—Ba1^v	38.81 (2)	Bi3ⁱⁱⁱ—Cd2—Ba2ⁱⁱ	138.99 (16)
O—Ba1—Ba1^v	103.24 (10)	Bi3^xiii—Cd2—Ba2ⁱⁱ	138.99 (16)
Oⁱⁱ—Ba1—Ba1^v	103.24 (10)	Bi3—Cd2—Ba2ⁱⁱ	68.47 (4)
Oⁱⁱⁱ—Ba1—Ba1^v	38.81 (2)	Cd2^xv—Cd2—Ba2ⁱⁱ	112.0 (4)
Bi2^iv—Ba1—Ba1^v	107.110 (12)	Ba2ⁱ—Cd2—Ba2ⁱⁱ	82.0 (3)
Bi2ⁱ—Ba1—Ba1^v	107.110 (13)	Ba2^iv—Cd2—Ba2ⁱⁱ	82.0 (3)
Bi2ⁱⁱ—Ba1—Ba1^v	173.23 (11)	Ba2^v—Cd2—Ba2ⁱⁱ	136.1 (7)
Bi2^v—Ba1—Ba1^v	66.13 (3)	Cd2—Bi1—Cd1	129.16 (3)
Ba1ⁱ—Ba1—Ba1^v	69.33 (7)	Cd2—Bi1—Cd1^xiii	129.17 (3)
Oⁱ—Ba1—Ba1ⁱⁱ	103.24 (10)	Cd1—Bi1—Cd1^xiii	66.49 (4)
O—Ba1—Ba1ⁱⁱ	38.81 (2)	Cd2—Bi1—Cd1^xi	129.17 (3)
Oⁱⁱ—Ba1—Ba1ⁱⁱ	38.81 (2)	Cd1—Bi1—Cd1^xi	66.49 (4)
Oⁱⁱⁱ—Ba1—Ba1ⁱⁱ	103.24 (10)	Cd1^xiii—Bi1—Cd1^xi	101.67 (7)
Bi2^iv—Ba1—Ba1ⁱⁱ	107.110 (12)	Cd2—Bi1—Cd1ⁱⁱⁱ	129.17 (3)
Bi2ⁱ—Ba1—Ba1ⁱⁱ	107.110 (13)	Cd1—Bi1—Cd1ⁱⁱⁱ	101.67 (7)
Bi2ⁱⁱ—Ba1—Ba1ⁱⁱ	66.13 (3)	Cd1^xiii—Bi1—Cd1ⁱⁱⁱ	66.49 (4)
Bi2^v—Ba1—Ba1ⁱⁱ	173.23 (11)	Cd1^xi—Bi1—Cd1ⁱⁱⁱ	66.49 (4)
Ba1ⁱ—Ba1—Ba1ⁱⁱ	69.33 (7)	Cd2—Bi1—Ba2^iv	69.60 (4)
Ba1^v—Ba1—Ba1ⁱⁱ	107.10 (14)	Cd1—Bi1—Ba2^iv	137.22 (3)
Oⁱ—Ba1—Ba1^iv	103.24 (10)	Cd1^xiii—Bi1—Ba2^iv	137.22 (3)
O—Ba1—Ba1^iv	103.24 (10)	Cd1^xi—Bi1—Ba2^iv	72.92 (3)
Oⁱⁱ—Ba1—Ba1^iv	38.81 (2)	Cd1ⁱⁱⁱ—Bi1—Ba2^iv	72.92 (3)
Oⁱⁱⁱ—Ba1—Ba1^iv	38.81 (2)	Cd2—Bi1—Ba2ⁱ	69.60 (4)
Bi2^iv—Ba1—Ba1^iv	66.13 (3)	Cd1—Bi1—Ba2ⁱ	72.92 (3)
Bi2ⁱ—Ba1—Ba1^iv	173.23 (11)	Cd1^xiii—Bi1—Ba2ⁱ	72.92 (3)
Bi2ⁱⁱ—Ba1—Ba1^iv	107.110 (12)	Cd1^xi—Bi1—Ba2ⁱ	137.22 (3)
Bi2^v—Ba1—Ba1^iv	107.110 (12)	Cd1ⁱⁱⁱ—Bi1—Ba2ⁱ	137.22 (3)
Ba1ⁱ—Ba1—Ba1^iv	107.10 (14)	Ba2^iv—Bi1—Ba2ⁱ	139.21 (8)
Ba1^v—Ba1—Ba1^iv	69.33 (7)	Cd2—Bi1—Ba2ⁱⁱ	69.60 (4)
Ba1ⁱⁱ—Ba1—Ba1^iv	69.33 (7)	Cd1—Bi1—Ba2ⁱⁱ	72.92 (3)
Bi1^iv—Ba2—Bi1ⁱ	139.21 (8)	Cd1^xiii—Bi1—Ba2ⁱⁱ	137.22 (3)
Bi1^iv—Ba2—Bi1ⁱⁱ	83.02 (3)	Cd1^xi—Bi1—Ba2ⁱⁱ	72.92 (3)
Bi1ⁱ—Ba2—Bi1ⁱⁱ	83.02 (3)	Cd1ⁱⁱⁱ—Bi1—Ba2ⁱⁱ	137.22 (3)
Bi1^iv—Ba2—Bi1^v	83.02 (3)	Ba2^iv—Bi1—Ba2ⁱⁱ	83.02 (3)
Bi1ⁱ—Ba2—Bi1^v	83.02 (3)	Ba2ⁱ—Bi1—Ba2ⁱⁱ	83.02 (3)
Bi1ⁱⁱ—Ba2—Bi1^v	139.21 (8)	Cd2—Bi1—Ba2^v	69.60 (4)
Bi1^iv—Ba2—Cd2ⁱ	178.4 (4)	Cd1—Bi1—Ba2^v	137.22 (3)
Bi1ⁱ—Ba2—Cd2ⁱ	42.3 (4)	Cd1^xiii—Bi1—Ba2^v	72.92 (3)
Bi1ⁱⁱ—Ba2—Cd2ⁱ	97.49 (12)	Cd1^xi—Bi1—Ba2^v	137.22 (3)
Bi1^v—Ba2—Cd2ⁱ	97.49 (12)	Cd1ⁱⁱⁱ—Bi1—Ba2^v	72.92 (3)
Bi1^iv—Ba2—Cd2^iv	42.3 (4)	Ba2^iv—Bi1—Ba2^v	83.02 (3)
Bi1ⁱ—Ba2—Cd2^iv	178.4 (4)	Ba2ⁱ—Bi1—Ba2^v	83.02 (3)
Bi1ⁱⁱ—Ba2—Cd2^iv	97.49 (12)	Ba2ⁱⁱ—Bi1—Ba2^v	139.21 (8)
Bi1^v—Ba2—Cd2^iv	97.49 (12)	Cd1^xvi—Bi2—Cd1ⁱ	68.73 (4)
Cd2ⁱ—Ba2—Cd2^iv	136.1 (7)	Cd1^xvi—Bi2—Cd1^xvii	105.92 (7)
Bi1^iv—Ba2—Cd2ⁱⁱ	97.49 (12)	Cd1ⁱ—Bi2—Cd1^xvii	68.73 (4)
Bi1ⁱ—Ba2—Cd2ⁱⁱ	97.49 (12)	Cd1^xvi—Bi2—Cd1ⁱⁱ	68.73 (4)
Bi1ⁱⁱ—Ba2—Cd2ⁱⁱ	42.3 (4)	Cd1ⁱ—Bi2—Cd1ⁱⁱ	105.92 (7)
Bi1^v—Ba2—Cd2ⁱⁱ	178.4 (4)	Cd1^xvii—Bi2—Cd1ⁱⁱ	68.73 (4)
Cd2ⁱ—Ba2—Cd2ⁱⁱ	82.0 (3)	Cd1^xvi—Bi2—Ba1^iv	142.059 (16)
Cd2^iv—Ba2—Cd2ⁱⁱ	82.0 (3)	Cd1ⁱ—Bi2—Ba1^iv	142.059 (16)
Bi1^iv—Ba2—Cd2^v	97.49 (12)	Cd1^xvii—Bi2—Ba1^iv	78.92 (4)
Bi1ⁱ—Ba2—Cd2^v	97.49 (12)	Cd1ⁱⁱ—Bi2—Ba1^iv	78.92 (4)
Bi1ⁱⁱ—Ba2—Cd2^v	178.4 (4)	Cd1^xvi—Bi2—Ba1ⁱ	78.92 (4)
Bi1^v—Ba2—Cd2^v	42.3 (4)	Cd1ⁱ—Bi2—Ba1ⁱ	78.92 (4)
Cd2ⁱ—Ba2—Cd2^v	82.0 (3)	Cd1^xvii—Bi2—Ba1ⁱ	142.059 (17)
Cd2^iv—Ba2—Cd2^v	82.0 (3)	Cd1ⁱⁱ—Bi2—Ba1ⁱ	142.059 (17)
Cd2ⁱⁱ—Ba2—Cd2^v	136.1 (7)	Ba1^iv—Bi2—Ba1ⁱ	120.64 (8)
Bi1^iv—Ba2—Bi3^vi	134.01 (4)	Cd1^xvi—Bi2—Ba1^v	142.059 (17)
Bi1ⁱ—Ba2—Bi3^vi	80.58 (2)	Cd1ⁱ—Bi2—Ba1^v	78.92 (4)
Bi1ⁱⁱ—Ba2—Bi3^vi	80.58 (2)	Cd1^xvii—Bi2—Ba1^v	78.92 (4)
Bi1^v—Ba2—Bi3^vi	134.01 (4)	Cd1ⁱⁱ—Bi2—Ba1^v	142.059 (17)
Cd2ⁱ—Ba2—Bi3^vi	44.8 (3)	Ba1^iv—Bi2—Ba1^v	75.81 (4)
Cd2^iv—Ba2—Bi3^vi	98.0 (3)	Ba1ⁱ—Bi2—Ba1^v	75.81 (4)
Cd2ⁱⁱ—Ba2—Bi3^vi	44.8 (3)	Cd1^xvi—Bi2—Ba1ⁱⁱ	78.92 (4)
Cd2^v—Ba2—Bi3^vi	98.0 (3)	Cd1ⁱ—Bi2—Ba1ⁱⁱ	142.059 (17)
Bi1^iv—Ba2—Bi3^vii	134.01 (4)	Cd1^xvii—Bi2—Ba1ⁱⁱ	142.059 (16)
Bi1ⁱ—Ba2—Bi3^vii	80.58 (2)	Cd1ⁱⁱ—Bi2—Ba1ⁱⁱ	78.92 (4)
Bi1ⁱⁱ—Ba2—Bi3^vii	134.01 (4)	Ba1^iv—Bi2—Ba1ⁱⁱ	75.81 (4)
Bi1^v—Ba2—Bi3^vii	80.58 (2)	Ba1ⁱ—Bi2—Ba1ⁱⁱ	75.81 (4)
Cd2ⁱ—Ba2—Bi3^vii	44.8 (3)	Ba1^v—Bi2—Ba1ⁱⁱ	120.64 (8)
Cd2^iv—Ba2—Bi3^vii	98.0 (3)	Cd2—Bi3—Cd2^xv	62.5 (9)
Cd2ⁱⁱ—Ba2—Bi3^vii	98.0 (3)	Cd2—Bi3—Cd2^x	117.5 (9)
Cd2^v—Ba2—Bi3^vii	44.8 (3)	Cd2^xv—Bi3—Cd2^x	180.0 (9)
Bi3^vi—Ba2—Bi3^vii	54.51 (3)	Cd2—Bi3—Cd2^xviii	179.997 (2)
Bi1^iv—Ba2—Bi3^viii	80.58 (2)	Cd2^xv—Bi3—Cd2^xviii	117.5 (9)
Bi1ⁱ—Ba2—Bi3^viii	134.01 (4)	Cd2^x—Bi3—Cd2^xviii	62.5 (9)
Bi1ⁱⁱ—Ba2—Bi3^viii	134.01 (4)	Cd2—Bi3—Bi3^xii	127.2 (2)
Bi1^v—Ba2—Bi3^viii	80.58 (2)	Cd2^xv—Bi3—Bi3^xii	127.2 (2)
Cd2ⁱ—Ba2—Bi3^viii	98.0 (3)	Cd2^x—Bi3—Bi3^xii	52.8 (2)
Cd2^iv—Ba2—Bi3^viii	44.8 (3)	Cd2^xviii—Bi3—Bi3^xii	52.8 (2)
Cd2ⁱⁱ—Ba2—Bi3^viii	98.0 (3)	Cd2—Bi3—Bi3^xi	52.8 (2)
Cd2^v—Ba2—Bi3^viii	44.8 (3)	Cd2^xv—Bi3—Bi3^xi	52.8 (2)
Bi3^vi—Ba2—Bi3^viii	80.74 (4)	Cd2^x—Bi3—Bi3^xi	127.2 (2)
Bi3^vii—Ba2—Bi3^viii	54.51 (3)	Cd2^xviii—Bi3—Bi3^xi	127.2 (2)
Bi1^iv—Ba2—Bi3^ix	80.58 (2)	Bi3^xii—Bi3—Bi3^xi	180.0
Bi1ⁱ—Ba2—Bi3^ix	134.01 (4)	Cd2—Bi3—Bi3^xiv	127.2 (2)
Bi1ⁱⁱ—Ba2—Bi3^ix	80.58 (2)	Cd2^xv—Bi3—Bi3^xiv	127.2 (2)
Bi1^v—Ba2—Bi3^ix	134.01 (4)	Cd2^x—Bi3—Bi3^xiv	52.8 (2)
Cd2ⁱ—Ba2—Bi3^ix	98.0 (3)	Cd2^xviii—Bi3—Bi3^xiv	52.8 (2)
Cd2^iv—Ba2—Bi3^ix	44.8 (3)	Bi3^xii—Bi3—Bi3^xiv	90.0
Cd2ⁱⁱ—Ba2—Bi3^ix	44.8 (3)	Bi3^xi—Bi3—Bi3^xiv	90.0
Cd2^v—Ba2—Bi3^ix	98.0 (3)	Cd2—Bi3—Bi3^xiii	52.8 (2)
Bi3^vi—Ba2—Bi3^ix	54.51 (3)	Cd2^xv—Bi3—Bi3^xiii	52.8 (2)
Bi3^vii—Ba2—Bi3^ix	80.74 (4)	Cd2^x—Bi3—Bi3^xiii	127.2 (2)
Bi3^viii—Ba2—Bi3^ix	54.51 (3)	Cd2^xviii—Bi3—Bi3^xiii	127.2 (2)
Bi2ⁱ—Cd1—Bi2ⁱⁱ	105.92 (7)	Bi3^xii—Bi3—Bi3^xiii	90.0
Bi2ⁱ—Cd1—Bi1	112.360 (17)	Bi3^xi—Bi3—Bi3^xiii	90.0
Bi2ⁱⁱ—Cd1—Bi1	112.360 (17)	Bi3^xiv—Bi3—Bi3^xiii	180.0
Bi2ⁱ—Cd1—Bi1^x	112.360 (17)	Cd2—Bi3—Ba2ⁱ	66.7 (3)
Bi2ⁱⁱ—Cd1—Bi1^x	112.360 (17)	Cd2^xv—Bi3—Ba2ⁱ	113.3 (3)
Bi1—Cd1—Bi1^x	101.67 (7)	Cd2^x—Bi3—Ba2ⁱ	66.7 (3)
Bi2ⁱ—Cd1—Cd1^xi	124.361 (18)	Cd2^xviii—Bi3—Ba2ⁱ	113.3 (3)
Bi2ⁱⁱ—Cd1—Cd1^xi	55.637 (18)	Bi3^xii—Bi3—Ba2ⁱ	62.743 (13)
Bi1—Cd1—Cd1^xi	56.755 (18)	Bi3^xi—Bi3—Ba2ⁱ	117.257 (13)
Bi1^x—Cd1—Cd1^xi	123.248 (18)	Bi3^xiv—Bi3—Ba2ⁱ	117.257 (13)
Bi2ⁱ—Cd1—Cd1^xii	55.636 (18)	Bi3^xiii—Bi3—Ba2ⁱ	62.743 (13)
Bi2ⁱⁱ—Cd1—Cd1^xii	124.361 (18)	Cd2—Bi3—Ba2^xix	113.3 (3)
Bi1—Cd1—Cd1^xii	123.248 (18)	Cd2^xv—Bi3—Ba2^xix	66.7 (3)
Bi1^x—Cd1—Cd1^xii	56.755 (18)	Cd2^x—Bi3—Ba2^xix	113.3 (3)
Cd1^xi—Cd1—Cd1^xii	180.0	Cd2^xviii—Bi3—Ba2^xix	66.7 (3)
Bi2ⁱ—Cd1—Cd1^xiii	55.637 (18)	Bi3^xii—Bi3—Ba2^xix	117.257 (13)
Bi2ⁱⁱ—Cd1—Cd1^xiii	124.361 (18)	Bi3^xi—Bi3—Ba2^xix	62.743 (13)
Bi1—Cd1—Cd1^xiii	56.755 (18)	Bi3^xiv—Bi3—Ba2^xix	62.743 (13)
Bi1^x—Cd1—Cd1^xiii	123.248 (18)	Bi3^xiii—Bi3—Ba2^xix	117.257 (13)
Cd1^xi—Cd1—Cd1^xiii	90.0	Ba2ⁱ—Bi3—Ba2^xix	180.00 (4)
Cd1^xii—Cd1—Cd1^xiii	90.0	Cd2—Bi3—Ba2^xx	113.3 (3)
Bi2ⁱ—Cd1—Cd1^xiv	124.361 (18)	Cd2^xv—Bi3—Ba2^xx	66.7 (3)
Bi2ⁱⁱ—Cd1—Cd1^xiv	55.637 (18)	Cd2^x—Bi3—Ba2^xx	113.3 (3)
Bi1—Cd1—Cd1^xiv	123.248 (18)	Cd2^xviii—Bi3—Ba2^xx	66.7 (3)
Bi1^x—Cd1—Cd1^xiv	56.755 (18)	Bi3^xii—Bi3—Ba2^xx	62.743 (13)
Cd1^xi—Cd1—Cd1^xiv	90.0	Bi3^xi—Bi3—Ba2^xx	117.257 (13)
Cd1^xii—Cd1—Cd1^xiv	90.0	Bi3^xiv—Bi3—Ba2^xx	117.257 (13)
Cd1^xiii—Cd1—Cd1^xiv	180.0	Bi3^xiii—Bi3—Ba2^xx	62.743 (13)
Bi2ⁱ—Cd1—Ba2ⁱⁱ	163.77 (5)	Ba2ⁱ—Bi3—Ba2^xx	99.26 (4)
Bi2ⁱⁱ—Cd1—Ba2ⁱⁱ	90.31 (3)	Ba2^xix—Bi3—Ba2^xx	80.74 (4)
Bi1—Cd1—Ba2ⁱⁱ	59.59 (3)	Cd2—Bi3—Ba2ⁱⁱ	66.7 (3)
Bi1^x—Cd1—Ba2ⁱⁱ	59.59 (3)	Cd2^xv—Bi3—Ba2ⁱⁱ	113.3 (3)
Cd1^xi—Cd1—Ba2ⁱⁱ	64.988 (15)	Cd2^x—Bi3—Ba2ⁱⁱ	66.7 (3)
Cd1^xii—Cd1—Ba2ⁱⁱ	115.015 (15)	Cd2^xviii—Bi3—Ba2ⁱⁱ	113.3 (3)
Cd1^xiii—Cd1—Ba2ⁱⁱ	115.015 (15)	Bi3^xii—Bi3—Ba2ⁱⁱ	117.257 (13)
Cd1^xiv—Cd1—Ba2ⁱⁱ	64.988 (15)	Bi3^xi—Bi3—Ba2ⁱⁱ	62.743 (13)
Bi2ⁱ—Cd1—Ba2ⁱ	90.31 (3)	Bi3^xiv—Bi3—Ba2ⁱⁱ	62.743 (13)
Bi2ⁱⁱ—Cd1—Ba2ⁱ	163.77 (5)	Bi3^xiii—Bi3—Ba2ⁱⁱ	117.257 (13)
Bi1—Cd1—Ba2ⁱ	59.59 (3)	Ba2ⁱ—Bi3—Ba2ⁱⁱ	80.74 (4)
Bi1^x—Cd1—Ba2ⁱ	59.59 (3)	Ba2^xix—Bi3—Ba2ⁱⁱ	99.26 (4)
Cd1^xi—Cd1—Ba2ⁱ	115.015 (15)	Ba2^xx—Bi3—Ba2ⁱⁱ	180.00 (4)
Cd1^xii—Cd1—Ba2ⁱ	64.988 (15)	Ba1—O—Ba1ⁱ	102.38 (5)
Cd1^xiii—Cd1—Ba2ⁱ	64.988 (15)	Ba1—O—Ba1^x	124.84 (12)
Cd1^xiv—Cd1—Ba2ⁱ	115.015 (15)	Ba1ⁱ—O—Ba1^x	102.38 (5)
Ba2ⁱⁱ—Cd1—Ba2ⁱ	73.45 (5)	Ba1—O—Ba1ⁱⁱ	102.38 (5)
Bi1—Cd2—Bi3^xi	121.2 (4)	Ba1ⁱ—O—Ba1ⁱⁱ	124.84 (12)
Bi1—Cd2—Bi3ⁱⁱⁱ	121.2 (4)	Ba1^x—O—Ba1ⁱⁱ	102.38 (5)

Symmetry codes: (i) −x+1/2, −y+1/2, −z+1/2; (ii) −x−1/2, −y+1/2, −z+1/2; (iii) x, y−1, z; (iv) −x−1/2, −y−1/2, −z+1/2; (v) −x+1/2, −y−1/2, −z+1/2; (vi) −y+1/2, x+1/2, z+1/2; (vii) x+1/2, y−1/2, z+1/2; (viii) −y+1/2, x−1/2, z+1/2; (ix) x−1/2, y−1/2, z+1/2; (x) x, y+1, z; (xi) −y, x, z; (xii) −y+1, x+1, z; (xiii) −y+1, x, z; (xiv) −y, x+1, z; (xv) −x, −y, −z; (xvi) y−1/2, −x+1/2, −z+1/2; (xvii) y−1/2, −x−1/2, −z+1/2; (xviii) −x, −y+1, −z; (xix) x−1/2, y+1/2, z−1/2; (xx) x+1/2, y+1/2, z−1/2.

Experimental details

Crystal data
Chemical formula	Ba₂Cd_2.13Bi₃O
M_r	1148.47
Crystal system, space group	Tetragonal, I4/mmm
Temperature (K)	120
a, c (Å)	4.7396 (4), 43.601 (7)
V (Å³)	979.5 (2)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	66.05
Crystal size (mm)	0.05 × 0.05 × 0.02

Data collection
Diffractometer	Bruker SMART APEX
Absorption correction	Multi-scan (SADABS; Bruker, 2002)
T_min, T_max	0.137, 0.352
No. of measured, independent and observed [I > 2σ(I)] reflections	5274, 433, 386
R_int	0.066
(sin θ/λ)_max (Å⁻¹)	0.665

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.032, 0.073, 1.22
No. of reflections	433
No. of parameters	25
	w = 1/[σ²(F_o²) + (0.0055P)² + 124.164P] where P = (F_o² + 2F_c²)/3
Δρ_max, Δρ_min (e Å⁻³)	4.75, −1.93

Computer programs: SMART (Bruker, 2002), SAINT (Bruker, 2002), XP in SHELXTL (Sheldrick, 2008) and CrystalMaker (CrystalMaker, 2009).

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Format		BIBTeX
		EndNote
		RefMan
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		Medline
		CIF
		SGML
		Text
		Plain Text

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Dibarium tricadmium bis­muthide(-I,-III) oxide, Ba2Cd3−δBi3O

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Dibarium tricadmium bismuthide(-I,-III) oxide, Ba₂Cd_3−δBi₃O