Download citation
Download citation
link to html
Colourless single crystals of Na3YCl6, crystallizing in the cryolite structure type and isotypic with Na3GdCl6-II and Na3MCl6 (M = Sc, Dy-Lu), were prepared from a flux of YCl3, NaCN and NaN3; the trivalent yttrium is octahedrally coordinated by chlorine atoms with an average Y-Cl distance of 2.62 Å. The Y atom and one Na atom lie on centres of symmetry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804011043/wm6018sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804011043/wm6018Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](Y-Cl) = 0.001 Å
  • R factor = 0.027
  • wR factor = 0.059
  • Data-to-parameter ratio = 25.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Y
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 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: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1999); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXTL.

trisodium yttrium(III) hexachloride top
Crystal data top
Na3YCl6F(000) = 348
Mr = 370.58Dx = 2.439 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 6796 reflections
a = 6.8558 (9) Åθ = 3.5–28.3°
b = 7.255 (1) ŵ = 7.42 mm1
c = 10.1444 (13) ÅT = 293 K
β = 90.869 (3)°Block, colorless
V = 504.51 (12) Å30.13 × 0.09 × 0.04 mm
Z = 2
Data collection top
Bruker AXS APEX CCD
diffractometer
1258 independent reflections
Radiation source: fine-focus sealed tube1055 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
ω scansθmax = 28.3°, θmin = 3.5°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
h = 99
Tmin = 0.498, Tmax = 0.743k = 99
6796 measured reflectionsl = 1313
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: isomorphous structure methods
R[F2 > 2σ(F2)] = 0.027 w = 1/[σ2(Fo2) + (0.0259P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.059(Δ/σ)max < 0.001
S = 1.02Δρmax = 0.39 e Å3
1258 reflectionsΔρmin = 0.38 e Å3
49 parameters
Special details top

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
Y0.00000.50000.00000.02038 (11)
Cl10.13788 (11)0.56484 (11)0.23953 (7)0.03117 (18)
Cl20.16846 (11)0.80526 (11)0.07710 (9)0.0391 (2)
Cl30.31504 (11)0.32048 (11)0.06380 (8)0.0389 (2)
Na10.5226 (2)0.4251 (2)0.24215 (16)0.0514 (4)
Na20.50000.00000.00000.0354 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Y0.02109 (19)0.02026 (19)0.01983 (18)0.00047 (15)0.00127 (13)0.00124 (16)
Cl10.0353 (4)0.0362 (4)0.0219 (4)0.0031 (3)0.0041 (3)0.0036 (3)
Cl20.0371 (4)0.0297 (4)0.0501 (5)0.0122 (3)0.0072 (4)0.0122 (3)
Cl30.0339 (4)0.0358 (4)0.0472 (5)0.0147 (3)0.0114 (3)0.0092 (4)
Na10.0449 (8)0.0363 (8)0.0730 (11)0.0064 (6)0.0033 (7)0.0028 (7)
Na20.0354 (9)0.0300 (9)0.0405 (10)0.0037 (8)0.0053 (8)0.0034 (8)
Geometric parameters (Å, º) top
Y—Cl3i2.6120 (8)Na1—Cl3vi2.8247 (17)
Y—Cl32.6120 (8)Na1—Cl1vii2.8433 (16)
Y—Cl2i2.6226 (8)Na1—Cl2viii2.8517 (17)
Y—Cl22.6226 (8)Na1—Cl2vi3.1923 (18)
Y—Cl1i2.6362 (8)Na1—Cl3ix3.3091 (18)
Y—Cl12.6362 (8)Na1—Na23.9446 (16)
Y—Na1ii4.0487 (16)Na1—Yvii4.0487 (16)
Y—Na1iii4.0487 (16)Na1—Na2x4.1940 (15)
Cl1—Na12.8254 (16)Na2—Cl3xi2.7218 (8)
Cl1—Na1iii2.8433 (16)Na2—Cl2xii2.7786 (8)
Cl1—Na2iii2.8588 (8)Na2—Cl2vi2.7786 (8)
Cl2—Na2iv2.7786 (8)Na2—Cl1xiii2.8588 (8)
Cl2—Na1v2.8517 (17)Na2—Cl1vii2.8588 (8)
Cl2—Na1vi3.1923 (18)Na2—Na1xi3.9446 (16)
Cl3—Na22.7218 (8)Na2—Na1ii4.1940 (15)
Cl3—Na1vi2.8247 (17)Na2—Na1xiv4.1940 (15)
Cl3—Na1ii3.3091 (18)
Cl3i—Y—Cl3180.0Cl2viii—Na1—Na2161.23 (5)
Cl3i—Y—Cl2i88.72 (3)Cl2vi—Na1—Na244.28 (2)
Cl3—Y—Cl2i91.28 (3)Cl3ix—Na1—Na288.11 (4)
Cl3i—Y—Cl291.28 (3)Cl3vi—Na1—Yvii158.57 (5)
Cl3—Y—Cl288.72 (3)Cl1—Na1—Yvii103.56 (4)
Cl2i—Y—Cl2180.0Cl1vii—Na1—Yvii40.42 (2)
Cl3i—Y—Cl1i91.78 (3)Cl2viii—Na1—Yvii97.10 (5)
Cl3—Y—Cl1i88.22 (3)Cl2vi—Na1—Yvii88.40 (4)
Cl2i—Y—Cl1i88.33 (3)Cl3ix—Na1—Yvii40.02 (2)
Cl2—Y—Cl1i91.67 (3)Na2—Na1—Yvii78.76 (3)
Cl3i—Y—Cl188.22 (3)Cl3vi—Na1—Na2x90.20 (4)
Cl3—Y—Cl191.78 (3)Cl1—Na1—Na2x132.77 (5)
Cl2i—Y—Cl191.67 (3)Cl1vii—Na1—Na2x112.17 (4)
Cl2—Y—Cl188.33 (3)Cl2viii—Na1—Na2x41.19 (2)
Cl1i—Y—Cl1180.0Cl2vi—Na1—Na2x82.95 (3)
Cl3i—Y—Na1ii125.44 (3)Cl3ix—Na1—Na2x40.42 (2)
Cl3—Y—Na1ii54.56 (3)Na2—Na1—Na2x120.83 (4)
Cl2i—Y—Na1ii64.58 (3)Yvii—Na1—Na2x74.51 (3)
Cl2—Y—Na1ii115.42 (3)Cl3—Na2—Cl3xi180.00 (3)
Cl1i—Y—Na1ii44.38 (3)Cl3—Na2—Cl2xii89.50 (3)
Cl1—Y—Na1ii135.62 (3)Cl3xi—Na2—Cl2xii90.50 (3)
Cl3i—Y—Na1iii54.56 (3)Cl3—Na2—Cl2vi90.50 (3)
Cl3—Y—Na1iii125.44 (3)Cl3xi—Na2—Cl2vi89.50 (3)
Cl2i—Y—Na1iii115.42 (3)Cl2xii—Na2—Cl2vi180.00 (3)
Cl2—Y—Na1iii64.58 (3)Cl3—Na2—Cl1xiii94.60 (2)
Cl1i—Y—Na1iii135.62 (3)Cl3xi—Na2—Cl1xiii85.40 (2)
Cl1—Y—Na1iii44.38 (3)Cl2xii—Na2—Cl1xiii86.37 (2)
Na1ii—Y—Na1iii180.00 (4)Cl2vi—Na2—Cl1xiii93.63 (2)
Y—Cl1—Na1105.44 (4)Cl3—Na2—Cl1vii85.40 (2)
Y—Cl1—Na1iii95.20 (4)Cl3xi—Na2—Cl1vii94.60 (2)
Na1—Cl1—Na1iii133.73 (5)Cl2xii—Na2—Cl1vii93.63 (2)
Y—Cl1—Na2iii134.72 (3)Cl2vi—Na2—Cl1vii86.37 (2)
Na1—Cl1—Na2iii104.71 (4)Cl1xiii—Na2—Cl1vii180.00 (3)
Na1iii—Cl1—Na2iii87.54 (4)Cl3—Na2—Na1xi120.41 (3)
Y—Cl2—Na2iv135.03 (3)Cl3xi—Na2—Na1xi59.59 (3)
Y—Cl2—Na1v128.26 (4)Cl2xii—Na2—Na1xi53.34 (3)
Na2iv—Cl2—Na1v96.29 (4)Cl2vi—Na2—Na1xi126.66 (3)
Y—Cl2—Na1vi90.74 (4)Cl1xiii—Na2—Na1xi46.07 (3)
Na2iv—Cl2—Na1vi82.38 (3)Cl1vii—Na2—Na1xi133.93 (3)
Na1v—Cl2—Na1vi104.53 (3)Cl3—Na2—Na159.59 (3)
Y—Cl3—Na2138.68 (3)Cl3xi—Na2—Na1120.41 (3)
Y—Cl3—Na1vi99.69 (4)Cl2xii—Na2—Na1126.66 (3)
Na2—Cl3—Na1vi121.58 (4)Cl2vi—Na2—Na153.34 (3)
Y—Cl3—Na1ii85.42 (3)Cl1xiii—Na2—Na1133.93 (3)
Na2—Cl3—Na1ii87.55 (3)Cl1vii—Na2—Na146.07 (3)
Na1vi—Cl3—Na1ii102.23 (3)Na1xi—Na2—Na1180.00 (4)
Cl3vi—Na1—Cl197.84 (5)Cl3—Na2—Na1ii52.03 (3)
Cl3vi—Na1—Cl1vii143.05 (7)Cl3xi—Na2—Na1ii127.97 (3)
Cl1—Na1—Cl1vii88.18 (4)Cl2xii—Na2—Na1ii42.52 (3)
Cl3vi—Na1—Cl2viii79.98 (5)Cl2vi—Na2—Na1ii137.48 (3)
Cl1—Na1—Cl2viii94.49 (5)Cl1xiii—Na2—Na1ii73.18 (3)
Cl1vii—Na1—Cl2viii136.12 (6)Cl1vii—Na2—Na1ii106.82 (3)
Cl3vi—Na1—Cl2vi74.64 (4)Na1xi—Na2—Na1ii71.94 (2)
Cl1—Na1—Cl2vi144.06 (6)Na1—Na2—Na1ii108.06 (2)
Cl1vii—Na1—Cl2vi79.24 (4)Cl3—Na2—Na1xiv127.97 (3)
Cl2viii—Na1—Cl2vi117.87 (5)Cl3xi—Na2—Na1xiv52.03 (3)
Cl3vi—Na1—Cl3ix119.46 (5)Cl2xii—Na2—Na1xiv137.48 (3)
Cl1—Na1—Cl3ix139.10 (6)Cl2vi—Na2—Na1xiv42.52 (3)
Cl1vii—Na1—Cl3ix72.40 (4)Cl1xiii—Na2—Na1xiv106.82 (3)
Cl2viii—Na1—Cl3ix77.50 (4)Cl1vii—Na2—Na1xiv73.18 (3)
Cl2vi—Na1—Cl3ix68.24 (4)Na1xi—Na2—Na1xiv108.06 (2)
Cl3vi—Na1—Na297.13 (5)Na1—Na2—Na1xiv71.94 (2)
Cl1—Na1—Na2104.29 (4)Na1ii—Na2—Na1xiv180.00 (5)
Cl1vii—Na1—Na246.39 (3)
Symmetry codes: (i) x, y+1, z; (ii) x1/2, y+1/2, z1/2; (iii) x+1/2, y+1/2, z+1/2; (iv) x, y+1, z; (v) x1/2, y+3/2, z1/2; (vi) x+1, y+1, z; (vii) x+1/2, y1/2, z+1/2; (viii) x+1/2, y+3/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+3/2, y+1/2, z+1/2; (xi) x+1, y, z; (xii) x, y1, z; (xiii) x+1/2, y+1/2, z1/2; (xiv) x+3/2, y1/2, z+1/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds