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Eu0.96MoO4 crystallizes with the scheelite-type structure in the space group I41/a. The Eu and Mo atoms are in 4b and 4a positions with \overline{4} symmetry, and the O atoms are in general 16f positions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806012803/wm2012sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806012803/wm2012Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](o-O) = 0.001 Å
  • Disorder in main residue
  • R factor = 0.016
  • wR factor = 0.031
  • Data-to-parameter ratio = 42.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT301_ALERT_3_C Main Residue Disorder ......................... 24.00 Perc.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 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 1 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: COLLECT (Nonius, 1998); cell refinement: COLLECT; data reduction: EVALCCD (Duisenberg et al., 2003); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: SHELXL97.

Europium molybdate top
Crystal data top
Eu0.96MoO4Dx = 5.841 Mg m3
Mr = 305.82Mo Kα radiation, λ = 0.71069 Å
Tetragonal, I41/aCell parameters from 751 reflections
Hall symbol: -I 4adθ = 4.2–45.3°
a = 5.3875 (2) ŵ = 20.61 mm1
c = 11.9811 (4) ÅT = 293 K
V = 347.75 (2) Å3Irregular block, black
Z = 40.06 × 0.05 × 0.04 mm
F(000) = 538
Data collection top
Nonius KappaCCD area-detector
diffractometer
686 independent reflections
Radiation source: fine-focus sealed tube506 reflections with I > 2σ(I)
Horizontally mounted graphite crystal monochromatorRint = 0.031
Detector resolution: 9 pixels mm-1θmax = 44.0°, θmin = 4.2°
φ and ω scansh = 1010
Absorption correction: analytical
(de Meulenaar & Tompa, 1965)
k = 910
Tmin = 0.378, Tmax = 0.528l = 2321
6132 measured reflections
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)] = 0.016 w = 1/[σ2(Fo2) + (0.0087P)2 + 0.6855P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.031(Δ/σ)max < 0.001
S = 1.06Δρmax = 0.72 e Å3
686 reflectionsΔρmin = 0.83 e Å3
16 parametersExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0073 (3)
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*/UeqOcc. (<1)
Eu0.00000.25000.62500.00844 (5)0.9600 (16)
Mo0.00000.75000.87500.00739 (7)
O0.1373 (2)0.5116 (2)0.79356 (10)0.0136 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Eu0.00871 (5)0.00871 (5)0.00790 (6)0.0000.0000.000
Mo0.00645 (8)0.00645 (8)0.00927 (10)0.0000.0000.000
O0.0127 (5)0.0142 (5)0.0138 (5)0.0025 (4)0.0004 (4)0.0031 (4)
Geometric parameters (Å, º) top
Eu—O2.5714 (11)Eu—Mox3.8095 (1)
Eu—Oi2.5714 (11)Mo—Oxi1.7746 (11)
Eu—Oii2.5714 (11)Mo—O1.7746 (11)
Eu—Oiii2.5714 (11)Mo—Oxii1.7746 (11)
Eu—Oiv2.5992 (12)Mo—Oxiii1.7746 (11)
Eu—Ov2.5992 (12)Mo—Euviii3.8095 (1)
Eu—Ovi2.5992 (12)Mo—Euix3.8095 (1)
Eu—Ovii2.5992 (12)Mo—Euvi3.8095 (1)
Eu—Moviii3.8095 (1)Mo—Eux3.8095 (1)
Eu—Moix3.8095 (1)O—Euvi2.5992 (12)
Eu—Movi3.8095 (1)
O—Eu—Oi128.08 (3)Oiv—Eu—Movi81.48 (3)
O—Eu—Oii128.08 (3)Ov—Eu—Movi98.52 (3)
Oi—Eu—Oii76.49 (5)Ovi—Eu—Movi23.80 (2)
O—Eu—Oiii76.49 (5)Ovii—Eu—Movi156.20 (2)
Oi—Eu—Oiii128.08 (3)Moviii—Eu—Movi90.0
Oii—Eu—Oiii128.08 (3)Moix—Eu—Movi90.0
O—Eu—Oiv149.64 (4)O—Eu—Mox79.39 (3)
Oi—Eu—Oiv67.93 (3)Oi—Eu—Mox53.77 (3)
Oii—Eu—Oiv77.65 (4)Oii—Eu—Mox126.23 (3)
Oiii—Eu—Oiv74.15 (2)Oiii—Eu—Mox100.61 (3)
O—Eu—Ov74.15 (2)Oiv—Eu—Mox98.52 (3)
Oi—Eu—Ov77.65 (4)Ov—Eu—Mox81.48 (3)
Oii—Eu—Ov67.93 (3)Ovi—Eu—Mox156.20 (2)
Oiii—Eu—Ov149.64 (4)Ovii—Eu—Mox23.80 (2)
Oiv—Eu—Ov135.90 (5)Moviii—Eu—Mox90.0
O—Eu—Ovi77.65 (4)Moix—Eu—Mox90.0
Oi—Eu—Ovi149.64 (4)Movi—Eu—Mox180.0
Oii—Eu—Ovi74.15 (2)Oxi—Mo—O107.60 (4)
Oiii—Eu—Ovi67.93 (3)Oxi—Mo—Oxii107.60 (4)
Oiv—Eu—Ovi98.101 (18)O—Mo—Oxii113.29 (8)
Ov—Eu—Ovi98.101 (18)Oxi—Mo—Oxiii113.29 (8)
O—Eu—Ovii67.93 (3)O—Mo—Oxiii107.60 (4)
Oi—Eu—Ovii74.15 (2)Oxii—Mo—Oxiii107.60 (4)
Oii—Eu—Ovii149.64 (4)Oxi—Mo—Euviii143.76 (4)
Oiii—Eu—Ovii77.65 (4)O—Mo—Euviii77.47 (4)
Oiv—Eu—Ovii98.101 (18)Oxii—Mo—Euviii102.53 (4)
Ov—Eu—Ovii98.101 (18)Oxiii—Mo—Euviii36.24 (4)
Ovi—Eu—Ovii135.90 (5)Oxi—Mo—Euix36.24 (4)
O—Eu—Moviii126.23 (3)O—Mo—Euix102.53 (4)
Oi—Eu—Moviii79.39 (3)Oxii—Mo—Euix77.47 (4)
Oii—Eu—Moviii100.61 (3)Oxiii—Mo—Euix143.76 (4)
Oiii—Eu—Moviii53.77 (3)Euviii—Mo—Euix180.0
Oiv—Eu—Moviii23.80 (2)Oxi—Mo—Euvi77.47 (4)
Ov—Eu—Moviii156.20 (2)O—Mo—Euvi36.24 (4)
Ovi—Eu—Moviii98.52 (3)Oxii—Mo—Euvi143.76 (4)
Ovii—Eu—Moviii81.48 (3)Oxiii—Mo—Euvi102.53 (4)
O—Eu—Moix53.77 (3)Euviii—Mo—Euvi90.0
Oi—Eu—Moix100.61 (3)Euix—Mo—Euvi90.0
Oii—Eu—Moix79.39 (3)Oxi—Mo—Eux102.53 (4)
Oiii—Eu—Moix126.23 (3)O—Mo—Eux143.76 (4)
Oiv—Eu—Moix156.20 (2)Oxii—Mo—Eux36.24 (4)
Ov—Eu—Moix23.80 (2)Oxiii—Mo—Eux77.47 (4)
Ovi—Eu—Moix81.48 (3)Euviii—Mo—Eux90.0
Ovii—Eu—Moix98.52 (3)Euix—Mo—Eux90.0
Moviii—Eu—Moix180.0Euvi—Mo—Eux180.0
O—Eu—Movi100.61 (3)Mo—O—Eu135.12 (6)
Oi—Eu—Movi126.23 (3)Mo—O—Euvi119.96 (5)
Oii—Eu—Movi53.77 (3)Eu—O—Euvi102.35 (4)
Oiii—Eu—Movi79.39 (3)
Symmetry codes: (i) y+1/4, x+1/4, z+5/4; (ii) y1/4, x+1/4, z+5/4; (iii) x, y+1/2, z; (iv) y+1/4, x1/4, z1/4; (v) y1/4, x+3/4, z1/4; (vi) x+1/2, y+1/2, z+3/2; (vii) x1/2, y, z+3/2; (viii) x1/2, y+1/2, z+3/2; (ix) x+1/2, y+3/2, z+3/2; (x) x1/2, y+3/2, z+3/2; (xi) y+3/4, x+3/4, z+7/4; (xii) x, y+3/2, z; (xiii) y3/4, x+3/4, z+7/4.
 

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