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The title compound, penta­barium tris­(vanadate) chloride, crystallizes in the well known apatite structure type, with space group P63/m and Z = 2. The crystal structure contains isolated (VO4)3- tetra­hedra that are bridged by Ba2+ ions. The inter­mediate Cl- anions, situated on positions with \overline{3} symmetry, are octa­hedrally surrounded by Ba2+ cations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805018854/wm6071sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805018854/wm6071Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](V-O) = 0.004 Å
  • R factor = 0.015
  • wR factor = 0.034
  • Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level B GOODF01_ALERT_2_B The least squares goodness of fit parameter lies outside the range 0.60 <> 4.00 Goodness of fit given = 0.461
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.170 0.220 Tmin and Tmax expected: 0.130 0.225 RR = 1.334 Please check that your absorption correction is appropriate. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.30 PLAT086_ALERT_2_C Unsatisfactory S Value (Too Low or Not Given) .. 0.46 PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang.
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: Ba5 Cl1 O12 V3 Atom count from _chemical_formula_moiety:
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: TOPAS (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ATOMS (Dowty, 2000); software used to prepare material for publication: CRYSTALS.

Pentabarium tris(vanadate) chloride top
Crystal data top
Ba5(VO4)3ClDx = 4.732 Mg m3
Mr = 1066.92Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P63/mCell parameters from 526 reflections
Hall symbol: -P 6cθ = 7.5–70°
a = 10.5565 (1) ŵ = 14.94 mm1
c = 7.7584 (1) ÅT = 298 K
V = 748.76 (1) Å3Polyhedron, colourless
Z = 20.15 × 0.12 × 0.10 mm
F(000) = 924
Data collection top
Bruker SMART APEX-2
diffractometer
567 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.04
ω scansθmax = 28.2°, θmin = 3.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1310
Tmin = 0.17, Tmax = 0.22k = 139
3252 measured reflectionsl = 105
661 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: full Method of quasi-unit weights, w = [1/(2*Fobs)]2
R[F2 > 2σ(F2)] = 0.015(Δ/σ)max = 0.001
wR(F2) = 0.034Δρmax = 0.68 e Å3
S = 0.46Δρmin = 0.52 e Å3
567 reflectionsExtinction correction: Larson (1970)
40 parametersExtinction coefficient: 76.8 (16)
0 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba10.33330.66670.00077 (6)0.0099
Ba20.25686 (4)0.01113 (4)0.25000.0095
V10.37108 (11)0.40508 (10)0.25000.0069
Cl10.00000.00000.00000.0142
O10.4697 (5)0.5934 (5)0.25000.0129
O20.4809 (5)0.3274 (5)0.25000.0164
O30.2597 (3)0.3541 (4)0.0750 (4)0.0153
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba10.01142 (15)0.01142 (15)0.00687 (19)0.00571 (8)0.0000.0000
Ba20.01043 (19)0.00921 (18)0.00862 (17)0.00475 (14)0.0000.0000
V10.0069 (4)0.0078 (4)0.0065 (4)0.0040 (3)0.00000.0000
Cl10.0128 (6)0.0128 (6)0.0169 (11)0.0064 (3)0.00000.0000
O10.011 (2)0.009 (2)0.016 (2)0.0026 (16)0.00000.0000
O20.019 (2)0.023 (2)0.015 (2)0.017 (2)0.00000.0000
O30.0120 (13)0.0238 (16)0.0106 (14)0.0094 (13)0.0030 (12)0.0055 (13)
Geometric parameters (Å, º) top
Ba1—O12.751 (3)Ba2—O22.974 (5)
Ba1—O2i2.733 (3)Ba2—Cl13.2878 (3)
Ba1—O33.045 (3)V1—O31.698 (3)
Ba2—O1ii2.603 (4)V1—O21.722 (4)
Ba2—O3iii2.699 (3)V1—O11.723 (4)
Ba2—O3iv2.838 (3)
O3—V1—O3v106.2 (2)O3—V1—O1106.78 (14)
O3—V1—O2111.95 (14)O2—V1—O1112.8 (2)
Symmetry codes: (i) y, x+y+1, z; (ii) y+1, xy, z; (iii) y, x+y, z+1/2; (iv) x+y, x, z; (v) x, y, z+1/2.
 

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