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Single crystals of didysprosium aluminium digermanide were synthesized from the corresponding elements by arc-melting in the presence of Ni. The new inter­metallic compound crystallizes in the space group P4/mbm and adopts the Mo2FeB2 structure type, with all three crystallographically unique atoms in special positions of site symmetries m.2m (Dy and Ge) and 4/m.. (Al). The coordination polyhedra around the metal atoms are distorted penta­gonal (Dy), tetra­gonal (Al) and trigonal (Ge) prisms with 7, 4 and 3 additional capping atoms, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806005320/wm2001sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806005320/wm2001Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](e-Ge)= 0.003 Å
  • R factor = 0.042
  • wR factor = 0.082
  • Data-to-parameter ratio = 20.7

checkCIF/PLATON results

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No errors found in this datablock

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2004); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97.

Aluminium digermanium didysprosium top
Crystal data top
Dy2AlGe2Dx = 7.809 Mg m3
Mr = 497.16Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P4/mbmCell parameters from 706 reflections
Hall symbol: -P 4 2abθ = 4.8–33.2°
a = 7.019 (3) ŵ = 48.99 mm1
c = 4.291 (3) ÅT = 295 K
V = 211.4 (2) Å3Elongated prism, metallic light grey
Z = 20.13 × 0.05 × 0.03 mm
F(000) = 418
Data collection top
Oxford Diffraction Xcalibur3 CCD
diffractometer
248 independent reflections
Radiation source: fine-focus sealed tube238 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.071
ω scansθmax = 33.2°, θmin = 4.8°
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2005)
h = 1010
Tmin = 0.057, Tmax = 0.292k = 109
1833 measured reflectionsl = 63
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)] = 0.042 w = 1/[σ2(Fo2) + (0.0073P)2 + 11.6525P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.082(Δ/σ)max < 0.001
S = 1.31Δρmax = 2.20 e Å3
248 reflectionsΔρmin = 3.04 e Å3
12 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0029 (8)
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
Dy0.17662 (8)0.67662 (8)0.50000.0102 (3)
Ge0.6275 (2)0.1275 (2)0.00000.0123 (4)
Al0.00000.00000.00000.0098 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Dy0.0104 (3)0.0104 (3)0.0099 (4)0.0015 (3)0.0000.000
Ge0.0124 (6)0.0124 (6)0.0121 (7)0.0015 (7)0.0000.000
Al0.010 (2)0.010 (2)0.010 (3)0.0000.0000.000
Geometric parameters (Å, º) top
Dy—Gei2.896 (2)Ge—Dyi2.896 (2)
Dy—Geii2.896 (2)Ge—Dyii2.896 (2)
Dy—Geiii3.0460 (16)Ge—Dyix3.0460 (16)
Dy—Geiv3.0460 (16)Ge—Dyxvii3.0460 (16)
Dy—Gev3.0460 (16)Ge—Dyvii3.0460 (16)
Dy—Gevi3.0460 (16)Ge—Dyxiii3.0460 (16)
Dy—Alvii3.3605 (14)Al—Gexiii2.7638 (16)
Dy—Alviii3.3605 (14)Al—Geiii2.7638 (16)
Dy—Alix3.3605 (14)Al—Gexv2.7638 (16)
Dy—Alx3.3605 (14)Al—Gexviii2.7638 (16)
Dy—Dyxi3.507 (2)Al—Dyxiii3.3605 (14)
Dy—Dyiv3.6578 (18)Al—Dyiii3.3605 (14)
Dy—Dyxii3.6578 (18)Al—Dyxix3.3605 (14)
Dy—Dyxiii3.6578 (18)Al—Dyxi3.3605 (14)
Dy—Dyxiv3.6578 (18)Al—Dyxvii3.3605 (14)
Ge—Gexv2.531 (4)Al—Dyvi3.3605 (14)
Ge—Alxvi2.7638 (16)Al—Dyxx3.3605 (14)
Ge—Alix2.7638 (16)Al—Dyxxi3.3605 (14)
Gei—Dy—Geii95.62 (8)Dyxiii—Dy—Dyxiv122.72 (4)
Gei—Dy—Geiii155.29 (3)Gexv—Ge—Alxvi116.11 (4)
Geii—Dy—Geiii82.23 (5)Gexv—Ge—Alix116.11 (4)
Gei—Dy—Geiv155.29 (3)Alxvi—Ge—Alix127.78 (8)
Geii—Dy—Geiv82.23 (5)Gexv—Ge—Dyi132.19 (4)
Geiii—Dy—Geiv49.09 (7)Alxvi—Ge—Dyi72.81 (4)
Gei—Dy—Gev82.23 (5)Alix—Ge—Dyi72.81 (4)
Geii—Dy—Gev155.29 (3)Gexv—Ge—Dyii132.19 (4)
Geiii—Dy—Gev109.72 (5)Alxvi—Ge—Dyii72.81 (4)
Geiv—Dy—Gev89.56 (6)Alix—Ge—Dyii72.81 (4)
Gei—Dy—Gevi82.23 (5)Dyi—Ge—Dyii95.62 (8)
Geii—Dy—Gevi155.29 (3)Gexv—Ge—Dyix65.46 (4)
Geiii—Dy—Gevi89.56 (6)Alxvi—Ge—Dyix70.487 (15)
Geiv—Dy—Gevi109.72 (5)Alix—Ge—Dyix134.40 (3)
Gev—Dy—Gevi49.09 (7)Dyi—Ge—Dyix143.21 (4)
Gei—Dy—Alvii51.79 (2)Dyii—Ge—Dyix75.94 (4)
Geii—Dy—Alvii109.11 (4)Gexv—Ge—Dyxvii65.46 (4)
Geiii—Dy—Alvii105.53 (5)Alxvi—Ge—Dyxvii134.40 (3)
Geiv—Dy—Alvii151.79 (4)Alix—Ge—Dyxvii70.487 (15)
Gev—Dy—Alvii88.96 (5)Dyi—Ge—Dyxvii143.21 (4)
Gevi—Dy—Alvii50.82 (3)Dyii—Ge—Dyxvii75.94 (4)
Gei—Dy—Alviii51.79 (2)Dyix—Ge—Dyxvii70.28 (5)
Geii—Dy—Alviii109.11 (4)Gexv—Ge—Dyvii65.46 (4)
Geiii—Dy—Alviii151.79 (4)Alxvi—Ge—Dyvii70.487 (15)
Geiv—Dy—Alviii105.53 (5)Alix—Ge—Dyvii134.40 (3)
Gev—Dy—Alviii50.82 (3)Dyi—Ge—Dyvii75.94 (4)
Gevi—Dy—Alviii88.96 (5)Dyii—Ge—Dyvii143.21 (4)
Alvii—Dy—Alviii95.21 (4)Dyix—Ge—Dyvii89.56 (6)
Gei—Dy—Alix109.11 (4)Dyxvii—Ge—Dyvii130.91 (7)
Geii—Dy—Alix51.79 (2)Gexv—Ge—Dyxiii65.46 (4)
Geiii—Dy—Alix50.82 (3)Alxvi—Ge—Dyxiii134.40 (3)
Geiv—Dy—Alix88.96 (5)Alix—Ge—Dyxiii70.487 (15)
Gev—Dy—Alix151.79 (4)Dyi—Ge—Dyxiii75.94 (4)
Gevi—Dy—Alix105.53 (5)Dyii—Ge—Dyxiii143.21 (4)
Alvii—Dy—Alix79.35 (5)Dyix—Ge—Dyxiii130.91 (7)
Alviii—Dy—Alix154.96 (3)Dyxvii—Ge—Dyxiii89.56 (6)
Gei—Dy—Alx109.11 (4)Dyvii—Ge—Dyxiii70.28 (5)
Geii—Dy—Alx51.79 (2)Gexiii—Al—Geiii180.00 (8)
Geiii—Dy—Alx88.96 (5)Gexiii—Al—Gexv90.0
Geiv—Dy—Alx50.82 (3)Geiii—Al—Gexv90.0
Gev—Dy—Alx105.53 (5)Gexiii—Al—Gexviii90.0
Gevi—Dy—Alx151.79 (4)Geiii—Al—Gexviii90.0
Alvii—Dy—Alx154.96 (3)Gexv—Al—Gexviii180.00 (4)
Alviii—Dy—Alx79.35 (5)Gexiii—Al—Dyxiii124.59 (3)
Alix—Dy—Alx95.21 (4)Geiii—Al—Dyxiii55.41 (3)
Gei—Dy—Dyxi132.19 (4)Gexv—Al—Dyxiii58.69 (3)
Geii—Dy—Dyxi132.19 (4)Gexviii—Al—Dyxiii121.31 (3)
Geiii—Dy—Dyxi54.86 (2)Gexiii—Al—Dyiii55.41 (3)
Geiv—Dy—Dyxi54.86 (2)Geiii—Al—Dyiii124.59 (3)
Gev—Dy—Dyxi54.86 (2)Gexv—Al—Dyiii121.31 (3)
Gevi—Dy—Dyxi54.86 (2)Gexviii—Al—Dyiii58.69 (3)
Alvii—Dy—Dyxi102.519 (15)Dyxiii—Al—Dyiii180.0
Alviii—Dy—Dyxi102.519 (15)Gexiii—Al—Dyxix58.69 (3)
Alix—Dy—Dyxi102.519 (15)Geiii—Al—Dyxix121.31 (3)
Alx—Dy—Dyxi102.519 (15)Gexv—Al—Dyxix55.41 (3)
Gei—Dy—Dyiv53.88 (4)Gexviii—Al—Dyxix124.59 (3)
Geii—Dy—Dyiv53.88 (4)Dyxiii—Al—Dyxix114.06 (3)
Geiii—Dy—Dyiv134.77 (3)Dyiii—Al—Dyxix65.94 (3)
Geiv—Dy—Dyiv107.82 (3)Gexiii—Al—Dyxi121.31 (3)
Gev—Dy—Dyiv107.82 (3)Geiii—Al—Dyxi58.69 (3)
Gevi—Dy—Dyiv134.77 (3)Gexv—Al—Dyxi124.59 (3)
Alvii—Dy—Dyiv99.42 (3)Gexviii—Al—Dyxi55.41 (3)
Alviii—Dy—Dyiv57.028 (13)Dyxiii—Al—Dyxi65.94 (3)
Alix—Dy—Dyiv99.42 (3)Dyiii—Al—Dyxi114.06 (3)
Alx—Dy—Dyiv57.028 (13)Dyxix—Al—Dyxi180.000 (19)
Dyxi—Dy—Dyiv151.358 (18)Gexiii—Al—Dyxvii124.59 (3)
Gei—Dy—Dyxii53.88 (4)Geiii—Al—Dyxvii55.41 (3)
Geii—Dy—Dyxii53.88 (4)Gexv—Al—Dyxvii58.69 (3)
Geiii—Dy—Dyxii107.82 (3)Gexviii—Al—Dyxvii121.31 (3)
Geiv—Dy—Dyxii134.77 (3)Dyxiii—Al—Dyxvii79.35 (5)
Gev—Dy—Dyxii134.77 (3)Dyiii—Al—Dyxvii100.65 (5)
Gevi—Dy—Dyxii107.82 (3)Dyxix—Al—Dyxvii65.94 (3)
Alvii—Dy—Dyxii57.028 (13)Dyxi—Al—Dyxvii114.06 (3)
Alviii—Dy—Dyxii99.42 (3)Gexiii—Al—Dyvi55.41 (3)
Alix—Dy—Dyxii57.028 (13)Geiii—Al—Dyvi124.59 (3)
Alx—Dy—Dyxii99.42 (3)Gexv—Al—Dyvi121.31 (3)
Dyxi—Dy—Dyxii151.358 (18)Gexviii—Al—Dyvi58.69 (3)
Dyiv—Dy—Dyxii57.28 (4)Dyxiii—Al—Dyvi100.65 (5)
Gei—Dy—Dyxiii108.780 (16)Dyiii—Al—Dyvi79.35 (5)
Geii—Dy—Dyxiii108.780 (16)Dyxix—Al—Dyvi114.06 (3)
Geiii—Dy—Dyxiii50.17 (4)Dyxi—Al—Dyvi65.94 (3)
Geiv—Dy—Dyxiii95.09 (4)Dyxvii—Al—Dyvi180.000 (4)
Gev—Dy—Dyxiii95.09 (4)Gexiii—Al—Dyxx121.31 (3)
Gevi—Dy—Dyxiii50.17 (4)Geiii—Al—Dyxx58.69 (3)
Alvii—Dy—Dyxiii57.028 (13)Gexv—Al—Dyxx124.59 (3)
Alviii—Dy—Dyxiii138.77 (3)Gexviii—Al—Dyxx55.41 (3)
Alix—Dy—Dyxiii57.028 (13)Dyxiii—Al—Dyxx114.06 (3)
Alx—Dy—Dyxiii138.77 (3)Dyiii—Al—Dyxx65.94 (3)
Dyxi—Dy—Dyxiii61.358 (18)Dyxix—Al—Dyxx100.65 (5)
Dyiv—Dy—Dyxiii147.28 (4)Dyxi—Al—Dyxx79.35 (5)
Dyxii—Dy—Dyxiii90.0Dyxvii—Al—Dyxx65.94 (3)
Gei—Dy—Dyxiv108.780 (16)Dyvi—Al—Dyxx114.06 (3)
Geii—Dy—Dyxiv108.780 (16)Gexiii—Al—Dyxxi58.69 (3)
Geiii—Dy—Dyxiv95.09 (4)Geiii—Al—Dyxxi121.31 (3)
Geiv—Dy—Dyxiv50.17 (4)Gexv—Al—Dyxxi55.41 (3)
Gev—Dy—Dyxiv50.17 (4)Gexviii—Al—Dyxxi124.59 (3)
Gevi—Dy—Dyxiv95.09 (4)Dyxiii—Al—Dyxxi65.94 (3)
Alvii—Dy—Dyxiv138.77 (3)Dyiii—Al—Dyxxi114.06 (3)
Alviii—Dy—Dyxiv57.028 (13)Dyxix—Al—Dyxxi79.35 (5)
Alix—Dy—Dyxiv138.77 (3)Dyxi—Al—Dyxxi100.65 (5)
Alx—Dy—Dyxiv57.028 (13)Dyxvii—Al—Dyxxi114.06 (3)
Dyxi—Dy—Dyxiv61.358 (18)Dyvi—Al—Dyxxi65.94 (3)
Dyiv—Dy—Dyxiv90.0Dyxx—Al—Dyxxi180.000 (4)
Dyxii—Dy—Dyxiv147.28 (4)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+1, z; (iii) x1/2, y+1/2, z; (iv) x+1/2, y+1/2, z; (v) x+1/2, y+1/2, z+1; (vi) x1/2, y+1/2, z+1; (vii) x+1/2, y+1/2, z+1; (viii) x, y+1, z+1; (ix) x+1/2, y+1/2, z; (x) x, y+1, z; (xi) x, y+1, z+1; (xii) x+1/2, y+3/2, z+1; (xiii) x+1/2, y1/2, z; (xiv) x1/2, y+3/2, z+1; (xv) x+1, y, z; (xvi) x+1, y, z; (xvii) x+1/2, y1/2, z1; (xviii) x1, y, z; (xix) x, y1, z1; (xx) x, y+1, z; (xxi) x, y1, z.
 

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