The scheelite-type europium molybdate Eu_0.96MoO₄

Eu_0.96MoO₄ crystallizes with the scheelite-type structure in the space group I4₁/a. The Eu and Mo atoms are in 4b and 4a positions with symmetry, and the O atoms are in general 16f positions.

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

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Computing details

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

Crystal data

Eu0.96MoO4	Dx = 5.841 Mg m^−3
Mr = 305.82	Mo Kα radiation, λ = 0.71069 Å
Tetragonal, I41/a	Cell parameters from 751 reflections
Hall symbol: -I 4ad	θ = 4.2–45.3°
a = 5.3875 (2) Å	µ = 20.61 mm^−1
c = 11.9811 (4) Å	T = 293 K
V = 347.75 (2) Å^3	Irregular block, black
Z = 4	0.06 × 0.05 × 0.04 mm
F(000) = 538

Data collection

Nonius KappaCCD area-detector diffractometer	686 independent reflections
Radiation source: fine-focus sealed tube	506 reflections with I > 2σ(I)
Horizontally mounted graphite crystal monochromator	Rint = 0.031
Detector resolution: 9 pixels mm^-1	θmax = 44.0°, θmin = 4.2°
φ and ω scans	h = −10→10
Absorption correction: analytical (de Meulenaar & Tompa, 1965)	k = −9→10
Tmin = 0.378, Tmax = 0.528	l = −23→21
6132 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.016	w = 1/[σ^2(Fo^2) + (0.0087P)^2 + 0.6855P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.031	(Δ/σ)max < 0.001
S = 1.06	Δρmax = 0.72 e Å^−3
686 reflections	Δρmin = −0.83 e Å^−3
16 parameters	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0073 (3)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Eu	0.0000	0.2500	0.6250	0.00844 (5)	0.9600 (16)
Mo	0.0000	0.7500	0.8750	0.00739 (7)
O	0.1373 (2)	0.5116 (2)	0.79356 (10)	0.0136 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Eu	0.00871 (5)	0.00871 (5)	0.00790 (6)	0.000	0.000	0.000
Mo	0.00645 (8)	0.00645 (8)	0.00927 (10)	0.000	0.000	0.000
O	0.0127 (5)	0.0142 (5)	0.0138 (5)	0.0025 (4)	−0.0004 (4)	−0.0031 (4)

Geometric parameters (Å, º)

Eu—O	2.5714 (11)	Eu—Mo^x	3.8095 (1)
Eu—O^i	2.5714 (11)	Mo—O^xi	1.7746 (11)
Eu—O^ii	2.5714 (11)	Mo—O	1.7746 (11)
Eu—O^iii	2.5714 (11)	Mo—O^xii	1.7746 (11)
Eu—O^iv	2.5992 (12)	Mo—O^xiii	1.7746 (11)
Eu—O^v	2.5992 (12)	Mo—Eu^viii	3.8095 (1)
Eu—O^vi	2.5992 (12)	Mo—Eu^ix	3.8095 (1)
Eu—O^vii	2.5992 (12)	Mo—Eu^vi	3.8095 (1)
Eu—Mo^viii	3.8095 (1)	Mo—Eu^x	3.8095 (1)
Eu—Mo^ix	3.8095 (1)	O—Eu^vi	2.5992 (12)
Eu—Mo^vi	3.8095 (1)
O—Eu—O^i	128.08 (3)	O^iv—Eu—Mo^vi	81.48 (3)
O—Eu—O^ii	128.08 (3)	O^v—Eu—Mo^vi	98.52 (3)
O^i—Eu—O^ii	76.49 (5)	O^vi—Eu—Mo^vi	23.80 (2)
O—Eu—O^iii	76.49 (5)	O^vii—Eu—Mo^vi	156.20 (2)
O^i—Eu—O^iii	128.08 (3)	Mo^viii—Eu—Mo^vi	90.0
O^ii—Eu—O^iii	128.08 (3)	Mo^ix—Eu—Mo^vi	90.0
O—Eu—O^iv	149.64 (4)	O—Eu—Mo^x	79.39 (3)
O^i—Eu—O^iv	67.93 (3)	O^i—Eu—Mo^x	53.77 (3)
O^ii—Eu—O^iv	77.65 (4)	O^ii—Eu—Mo^x	126.23 (3)
O^iii—Eu—O^iv	74.15 (2)	O^iii—Eu—Mo^x	100.61 (3)
O—Eu—O^v	74.15 (2)	O^iv—Eu—Mo^x	98.52 (3)
O^i—Eu—O^v	77.65 (4)	O^v—Eu—Mo^x	81.48 (3)
O^ii—Eu—O^v	67.93 (3)	O^vi—Eu—Mo^x	156.20 (2)
O^iii—Eu—O^v	149.64 (4)	O^vii—Eu—Mo^x	23.80 (2)
O^iv—Eu—O^v	135.90 (5)	Mo^viii—Eu—Mo^x	90.0
O—Eu—O^vi	77.65 (4)	Mo^ix—Eu—Mo^x	90.0
O^i—Eu—O^vi	149.64 (4)	Mo^vi—Eu—Mo^x	180.0
O^ii—Eu—O^vi	74.15 (2)	O^xi—Mo—O	107.60 (4)
O^iii—Eu—O^vi	67.93 (3)	O^xi—Mo—O^xii	107.60 (4)
O^iv—Eu—O^vi	98.101 (18)	O—Mo—O^xii	113.29 (8)
O^v—Eu—O^vi	98.101 (18)	O^xi—Mo—O^xiii	113.29 (8)
O—Eu—O^vii	67.93 (3)	O—Mo—O^xiii	107.60 (4)
O^i—Eu—O^vii	74.15 (2)	O^xii—Mo—O^xiii	107.60 (4)
O^ii—Eu—O^vii	149.64 (4)	O^xi—Mo—Eu^viii	143.76 (4)
O^iii—Eu—O^vii	77.65 (4)	O—Mo—Eu^viii	77.47 (4)
O^iv—Eu—O^vii	98.101 (18)	O^xii—Mo—Eu^viii	102.53 (4)
O^v—Eu—O^vii	98.101 (18)	O^xiii—Mo—Eu^viii	36.24 (4)
O^vi—Eu—O^vii	135.90 (5)	O^xi—Mo—Eu^ix	36.24 (4)
O—Eu—Mo^viii	126.23 (3)	O—Mo—Eu^ix	102.53 (4)
O^i—Eu—Mo^viii	79.39 (3)	O^xii—Mo—Eu^ix	77.47 (4)
O^ii—Eu—Mo^viii	100.61 (3)	O^xiii—Mo—Eu^ix	143.76 (4)
O^iii—Eu—Mo^viii	53.77 (3)	Eu^viii—Mo—Eu^ix	180.0
O^iv—Eu—Mo^viii	23.80 (2)	O^xi—Mo—Eu^vi	77.47 (4)
O^v—Eu—Mo^viii	156.20 (2)	O—Mo—Eu^vi	36.24 (4)
O^vi—Eu—Mo^viii	98.52 (3)	O^xii—Mo—Eu^vi	143.76 (4)
O^vii—Eu—Mo^viii	81.48 (3)	O^xiii—Mo—Eu^vi	102.53 (4)
O—Eu—Mo^ix	53.77 (3)	Eu^viii—Mo—Eu^vi	90.0
O^i—Eu—Mo^ix	100.61 (3)	Eu^ix—Mo—Eu^vi	90.0
O^ii—Eu—Mo^ix	79.39 (3)	O^xi—Mo—Eu^x	102.53 (4)
O^iii—Eu—Mo^ix	126.23 (3)	O—Mo—Eu^x	143.76 (4)
O^iv—Eu—Mo^ix	156.20 (2)	O^xii—Mo—Eu^x	36.24 (4)
O^v—Eu—Mo^ix	23.80 (2)	O^xiii—Mo—Eu^x	77.47 (4)
O^vi—Eu—Mo^ix	81.48 (3)	Eu^viii—Mo—Eu^x	90.0
O^vii—Eu—Mo^ix	98.52 (3)	Eu^ix—Mo—Eu^x	90.0
Mo^viii—Eu—Mo^ix	180.0	Eu^vi—Mo—Eu^x	180.0
O—Eu—Mo^vi	100.61 (3)	Mo—O—Eu	135.12 (6)
O^i—Eu—Mo^vi	126.23 (3)	Mo—O—Eu^vi	119.96 (5)
O^ii—Eu—Mo^vi	53.77 (3)	Eu—O—Eu^vi	102.35 (4)
O^iii—Eu—Mo^vi	79.39 (3)

Symmetry codes: (i) −y+1/4, x+1/4, −z+5/4; (ii) y−1/4, −x+1/4, −z+5/4; (iii) −x, −y+1/2, z; (iv) −y+1/4, x−1/4, z−1/4; (v) y−1/4, −x+3/4, z−1/4; (vi) −x+1/2, −y+1/2, −z+3/2; (vii) x−1/2, y, −z+3/2; (viii) −x−1/2, −y+1/2, −z+3/2; (ix) −x+1/2, −y+3/2, −z+3/2; (x) −x−1/2, −y+3/2, −z+3/2; (xi) −y+3/4, x+3/4, −z+7/4; (xii) −x, −y+3/2, z; (xiii) y−3/4, −x+3/4, −z+7/4.