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Single crystals of YI3 were obtained by high-vacuum sublimation of the crude product at 1213 K. The crystal structure is that of the BiI3 structure type. Two-thirds of the octa­hedral voids between every second hexa­gonally closest-packed layer of I ions are occupied by Y3+ ions. Thereby, the YI6 octa­hedra share common edges within Bγ2/3A slabs in the stacking sequence ...γ2/3ABγ2/3ABγ2/3ABγ2/3....

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805019847/wm6075sup1.cif
Contains datablocks global_, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805019847/wm6075Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](I-Y) = 0.001 Å
  • R factor = 0.032
  • wR factor = 0.090
  • Data-to-parameter ratio = 32.0

checkCIF/PLATON results

No syntax errors found



Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.122 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: SHELXL97.

Yttrium triiodide top
Crystal data top
YI3Dx = 4.617 Mg m3
Mr = 469.61Mo Kα radiation, λ = 0.71073 Å
Hexagonal, R3Cell parameters from 6289 reflections
Hall symbol: -R 3θ = 2.9–29.3°
a = 7.4864 (12) ŵ = 22.20 mm1
c = 20.880 (6) ÅT = 293 K
V = 1013.5 (4) Å3Plate, colourless
Z = 60.20 × 0.10 × 0.05 mm
F(000) = 1188
Data collection top
Stoe IPDS-I
diffractometer
448 independent reflections
Radiation source: fine-focus sealed tube409 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.122
φ scansθmax = 26.0°, θmin = 2.9°
Absorption correction: numerical
[X-RED (Stoe & Cie, 2001), after optimizing the crystal shape using X-SHAPE (Stoe & Cie, 1999)]
h = 99
Tmin = 0.023, Tmax = 0.204k = 99
3717 measured reflectionsl = 2525
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.032 w = 1/[σ2(Fo2) + (0.0446P)2 + 2.737P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.090(Δ/σ)max < 0.001
S = 1.08Δρmax = 1.16 e Å3
448 reflectionsΔρmin = 1.05 e Å3
14 parametersExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.022 (3)
Special details top

Experimental. A suitable single-crystal was carefully selected under a polarizing microscope and mounted in a glass capillary. The scattering intensities were collected with an imaging-plate diffractometer (IPDS I, Stoe & Cie) equipped with a fine-focus sealed-tube X-ray source (Mo Kα, λ = 0.71073 Å) operating at 50 kV and 40 mA. Intensity data for YI3 were collected at 293 K by φ scans in 142 frames in the 2θ range 2.93–52.00°. Structure solution and refinement were carried out using the program SHELXL97 (Sheldrick, 1997). A numerical absorption correction (X-RED (Stoe & Cie, 2001) was applied after optimization of the crystal shape (X-SHAPE (Stoe & Cie, 1999)). The final difference maps were free of any chemically significant features. The refinement was based on F2 for ALL reflections.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
xyzUiso*/Ueq
I0.01189 (6)0.66558 (5)0.08312 (2)0.0317 (3)
Y0.00001.00000.16627 (4)0.0264 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I0.0342 (4)0.0257 (4)0.0326 (4)0.0130 (2)0.00833 (14)0.00020 (14)
Y0.0238 (4)0.0238 (4)0.0315 (6)0.0119 (2)0.0000.000
Geometric parameters (Å, º) top
I—Yi3.0108 (7)Y—Iiii3.0108 (7)
I—Y3.0112 (7)Y—Iiv3.0112 (7)
Y—Iii3.0108 (7)Y—Iv3.0112 (7)
Y—Ii3.0108 (7)
Yi—I—Y91.739 (17)Ii—Y—Iiv92.21 (2)
Iii—Y—Ii89.52 (2)Iiii—Y—Iiv88.260 (17)
Iii—Y—Iiii89.52 (2)I—Y—Iiv90.08 (2)
Ii—Y—Iiii89.52 (2)Iii—Y—Iv88.260 (17)
Iii—Y—I92.21 (2)Ii—Y—Iv177.172 (15)
Ii—Y—I88.261 (17)Iiii—Y—Iv92.21 (2)
Iiii—Y—I177.171 (15)I—Y—Iv90.08 (2)
Iii—Y—Iiv177.171 (15)Iiv—Y—Iv90.08 (2)
Symmetry codes: (i) x1/3, y+4/3, z+1/3; (ii) y1/3, x+y+1/3, z+1/3; (iii) xy+2/3, x+4/3, z+1/3; (iv) x+y1, x+1, z; (v) y+1, xy+2, z.
 

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