Europium(II) bromide iodide

Pink single crystals of EuBrI were grown from fluxes in Ta ampoules at 973 K and structurally characterized by X-ray diffraction. EuBrI crystallizes in the orthorhombic system with nine-coordinate divalent europium and adopts the ordered PbCl₂ structure type.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](Eu-Br) = 0.002 Å
• R factor = 0.038
• wR factor = 0.080
• Data-to-parameter ratio = 28.7

checkCIF/PLATON results

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Computing details

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.

Europium(II) bromide iodide

Crystal data

EuBrI	F(000) = 604
Mr = 358.77	Dx = 6.128 Mg m^−3
Orthorhombic, Pnma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2n	Cell parameters from 4924 reflections
a = 8.3723 (18) Å	θ = 3.2–28.4°
b = 4.7404 (11) Å	µ = 34.08 mm^−1
c = 9.799 (2) Å	T = 293 K
V = 388.89 (15) Å^3	Block, pink
Z = 4	0.08 × 0.06 × 0.03 mm

Data collection

Bruker AXS APEX CCD diffractometer	546 independent reflections
Radiation source: fine-focus sealed tube	429 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.072
ω scans	θmax = 28.4°, θmin = 3.2°
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996)	h = −11→11
Tmin = 0.100, Tmax = 0.360	k = −6→6
4924 measured reflections	l = −13→13

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: isomorphous structure methods
R[F^2 > 2σ(F^2)] = 0.038	w = 1/[σ^2(Fo^2) + (0.0239P)^2 + 11.5746P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.080	(Δ/σ)max < 0.001
S = 1.08	Δρmax = 1.58 e Å^−3
546 reflections	Δρmin = −2.17 e Å^−3
19 parameters

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.

PLAT731 Type_1 Test for consistency of Bond su's and Coordinate su's in CIF A large ratio of the reported and calculated bond s.u.'s is found. The use of a DFIX instruction might cause such a warning since calculated s.u.'s are based on reported variances only. Note_1: su's on the unitcell dimensions are taken into account in the calculation of expected su's. This may result in large differences between expected and reported su's when this contribution is not included in the reported su's, in particular for inaccurate unitcells. Note_2: Another source for the discrepancy between calculated and reported su's can be that the validation software has access only to the variances of the refined parameters as opposed to the full co-variance matrix used by e.g. SHELXL for the calculation of derived parameters with associated su's. Constrained/restrained refinement may cause largei co-variances.

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
Eu	0.72653 (10)	0.7500	0.37198 (9)	0.0242 (2)
I	1.02693 (14)	0.2500	0.33271 (11)	0.0243 (3)
Br	0.6442 (2)	0.2500	0.5642 (2)	0.0312 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Eu	0.0240 (5)	0.0219 (4)	0.0267 (4)	0.000	0.0028 (4)	0.000
I	0.0247 (6)	0.0238 (5)	0.0245 (5)	0.000	−0.0005 (4)	0.000
Br	0.0285 (10)	0.0315 (9)	0.0337 (9)	0.000	0.0014 (7)	0.000

Geometric parameters (Å, º)

Eu—Br^i	3.1049 (15)	Eu—I^vi	3.5544 (15)
Eu—Br	3.1049 (15)	I—Eu^vii	3.4772 (12)
Eu—Br^ii	3.166 (2)	I—Eu^viii	3.5261 (12)
Eu—Br^iii	3.204 (2)	I—Eu^ix	3.5261 (12)
Eu—I^i	3.4772 (12)	I—Eu^vi	3.5544 (15)
Eu—I	3.4772 (12)	Br—Eu^vii	3.1049 (15)
Eu—I^iv	3.5261 (12)	Br—Eu^ii	3.166 (2)
Eu—I^v	3.5261 (12)	Br—Eu^x	3.204 (2)
Br^i—Eu—Br	99.52 (6)	I—Eu—I^v	137.56 (3)
Br^i—Eu—Br^ii	70.27 (5)	I^iv—Eu—I^v	84.47 (3)
Br—Eu—Br^ii	70.27 (5)	Br^i—Eu—I^vi	68.60 (4)
Br^i—Eu—Br^iii	130.24 (3)	Br—Eu—I^vi	68.60 (4)
Br—Eu—Br^iii	130.24 (3)	Br^ii—Eu—I^vi	114.11 (5)
Br^ii—Eu—Br^iii	121.14 (5)	Br^iii—Eu—I^vi	124.75 (5)
Br^i—Eu—I^i	72.99 (4)	I^i—Eu—I^vi	70.74 (3)
Br—Eu—I^i	138.42 (5)	I—Eu—I^vi	70.74 (3)
Br^ii—Eu—I^i	136.960 (18)	I^iv—Eu—I^vi	137.587 (19)
Br^iii—Eu—I^i	69.61 (3)	I^v—Eu—I^vi	137.587 (19)
Br^i—Eu—I	138.42 (5)	Eu^vii—I—Eu	85.94 (4)
Br—Eu—I	72.99 (4)	Eu^vii—I—Eu^viii	86.99 (2)
Br^ii—Eu—I	136.960 (18)	Eu—I—Eu^viii	149.76 (4)
Br^iii—Eu—I	69.61 (3)	Eu^vii—I—Eu^ix	149.76 (4)
I^i—Eu—I	85.94 (4)	Eu—I—Eu^ix	86.99 (2)
Br^i—Eu—I^iv	138.84 (5)	Eu^viii—I—Eu^ix	84.47 (3)
Br—Eu—I^iv	74.14 (4)	Eu^vii—I—Eu^vi	109.26 (3)
Br^ii—Eu—I^iv	69.38 (3)	Eu—I—Eu^vi	109.26 (3)
Br^iii—Eu—I^iv	67.96 (3)	Eu^viii—I—Eu^vi	100.83 (3)
I^i—Eu—I^iv	137.56 (3)	Eu^ix—I—Eu^vi	100.83 (3)
I—Eu—I^iv	79.73 (2)	Eu^vii—Br—Eu	99.52 (6)
Br^i—Eu—I^v	74.14 (4)	Eu^vii—Br—Eu^ii	109.73 (5)
Br—Eu—I^v	138.84 (5)	Eu—Br—Eu^ii	109.73 (5)
Br^ii—Eu—I^v	69.38 (3)	Eu^vii—Br—Eu^x	119.73 (4)
Br^iii—Eu—I^v	67.96 (3)	Eu—Br—Eu^x	119.73 (4)
I^i—Eu—I^v	79.73 (2)	Eu^ii—Br—Eu^x	98.35 (5)

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