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Lanthanum iron trigermanide, LaFeGe3, adopts the BaNiSn3-type structure, which consists of square nets of Ge atoms, with Fe and Ge atoms positioned alternately above or below each square. Between these layers reside the La atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804031253/wm6044sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804031253/wm6044Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](Ge-Fe) = 0.002 Å
  • R factor = 0.031
  • wR factor = 0.075
  • Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.580 From the CIF: _refine_ls_abs_structure_Flack_su 0.060 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.58
Alert level G ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR) is > 2.00 Tmin and Tmax reported: 0.084 0.650 Tmin and Tmax expected: 0.037 0.684 RR = 2.385 Please check that your absorption correction is appropriate. REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 32.90 From the CIF: _reflns_number_total 248 Count of symmetry unique reflns 131 Completeness (_total/calc) 189.31% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 117 Fraction of Friedel pairs measured 0.893 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: ATOMS (Dowty, 1999); software used to prepare material for publication: SHELXTL.

lanthanum iron trigermanide top
Crystal data top
LaFeGe3Dx = 7.207 Mg m3
Mr = 412.53Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4mmCell parameters from 889 reflections
Hall symbol: I 4 -2θ = 5.1–32.9°
a = 4.3660 (5) ŵ = 37.91 mm1
c = 9.9726 (10) ÅT = 295 K
V = 190.10 (4) Å3Plate, silver
Z = 20.10 × 0.08 × 0.01 mm
F(000) = 358
Data collection top
Bruker Platform/SMART 1000 CCD
diffractometer
248 independent reflections
Radiation source: fine-focus sealed tube244 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
ω scans (0.2°)θmax = 32.9°, θmin = 4.1°
Absorption correction: numerical
(SHELXTL; Sheldrick, 2001)
h = 66
Tmin = 0.084, Tmax = 0.650k = 66
1248 measured reflectionsl = 1515
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)] = 0.031 w = 1/[σ2(Fo2) + (0.0523P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.075(Δ/σ)max < 0.001
S = 1.08Δρmax = 1.95 e Å3
248 reflectionsΔρmin = 1.98 e Å3
15 parametersAbsolute structure: Flack (1983), 117 Friedel pairs
1 restraintAbsolute structure parameter: 0.58 (6)
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
La0.00000.00000.00000 (8)0.0068 (2)
Fe0.00000.00000.6636 (2)0.0048 (5)
Ge10.00000.00000.43307 (17)0.0082 (4)
Ge20.00000.50000.25686 (14)0.0090 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
La0.0055 (3)0.0055 (3)0.0093 (3)0.0000.0000.000
Fe0.0027 (7)0.0027 (7)0.0090 (9)0.0000.0000.000
Ge10.0069 (4)0.0069 (4)0.0107 (9)0.0000.0000.000
Ge20.0048 (7)0.0116 (8)0.0107 (5)0.0000.0000.000
Geometric parameters (Å, º) top
La—Ge1i3.1586 (5)Fe—Laxiv3.4918 (12)
La—Ge1ii3.1586 (5)Fe—Laxvi3.4918 (12)
La—Ge1iii3.1586 (5)Fe—Laxvii3.4918 (12)
La—Ge1iv3.1586 (5)Fe—Laxii3.4918 (12)
La—Ge2v3.2627 (13)Ge1—Ge2x2.8024 (16)
La—Ge2i3.2627 (13)Ge1—Ge2ix2.8024 (16)
La—Ge2vi3.2627 (13)Ge1—Ge2viii2.8024 (16)
La—Ge2iv3.2627 (13)Ge1—Ge22.8024 (16)
La—Fevii3.355 (3)Ge1—Laxvi3.1586 (5)
La—Ge23.3656 (13)Ge1—Laxiv3.1586 (5)
La—Ge2viii3.3656 (13)Ge1—Laxii3.1586 (5)
La—Ge2ix3.3656 (13)Ge1—Laxvii3.1586 (5)
La—Ge2x3.3656 (13)Ge2—Feiii2.3728 (9)
La—Feii3.4918 (12)Ge2—Feii2.3728 (9)
La—Fei3.4918 (12)Ge2—Ge1xviii2.8024 (16)
La—Feiv3.4918 (12)Ge2—Ge2xix3.0872 (4)
La—Feiii3.4918 (12)Ge2—Ge2x3.0872 (4)
Fe—Ge12.299 (3)Ge2—Ge2xx3.0872 (4)
Fe—Ge2xi2.3728 (9)Ge2—Ge2viii3.0872 (4)
Fe—Ge2xii2.3728 (9)Ge2—Laxvi3.2627 (13)
Fe—Ge2xiii2.3728 (9)Ge2—Laxvii3.2627 (13)
Fe—Ge2xiv2.3728 (9)Ge2—Laxviii3.3656 (13)
Fe—Laxv3.355 (3)
Ge1i—La—Ge1ii155.60 (6)Ge1—Fe—Ge2xiv113.07 (5)
Ge1i—La—Ge1iii87.440 (13)Ge2xi—Fe—Ge2xiv81.16 (4)
Ge1ii—La—Ge1iii87.440 (13)Ge2xii—Fe—Ge2xiv133.85 (10)
Ge1i—La—Ge1iv87.440 (13)Ge2xiii—Fe—Ge2xiv81.16 (4)
Ge1ii—La—Ge1iv87.440 (13)Ge1—Fe—Laxv180.0
Ge1iii—La—Ge1iv155.60 (6)Ge2xi—Fe—Laxv66.93 (5)
Ge1i—La—Ge2v51.72 (3)Ge2xii—Fe—Laxv66.93 (5)
Ge1ii—La—Ge2v107.78 (3)Ge2xiii—Fe—Laxv66.93 (5)
Ge1iii—La—Ge2v107.78 (3)Ge2xiv—Fe—Laxv66.93 (5)
Ge1iv—La—Ge2v51.72 (3)Ge1—Fe—Laxiv62.14 (4)
Ge1i—La—Ge2i51.72 (3)Ge2xi—Fe—Laxiv139.313 (13)
Ge1ii—La—Ge2i107.78 (3)Ge2xii—Fe—Laxiv139.313 (13)
Ge1iii—La—Ge2i51.72 (3)Ge2xiii—Fe—Laxiv66.92 (3)
Ge1iv—La—Ge2i107.78 (3)Ge2xiv—Fe—Laxiv66.92 (3)
Ge2v—La—Ge2i56.47 (2)Laxv—Fe—Laxiv117.86 (4)
Ge1i—La—Ge2vi107.78 (3)Ge1—Fe—Laxvi62.14 (4)
Ge1ii—La—Ge2vi51.72 (3)Ge2xi—Fe—Laxvi66.92 (3)
Ge1iii—La—Ge2vi51.72 (3)Ge2xii—Fe—Laxvi66.92 (3)
Ge1iv—La—Ge2vi107.78 (3)Ge2xiii—Fe—Laxvi139.313 (13)
Ge2v—La—Ge2vi83.99 (4)Ge2xiv—Fe—Laxvi139.313 (13)
Ge2i—La—Ge2vi56.47 (2)Laxv—Fe—Laxvi117.86 (4)
Ge1i—La—Ge2iv107.78 (3)Laxiv—Fe—Laxvi124.29 (7)
Ge1ii—La—Ge2iv51.72 (3)Ge1—Fe—Laxvii62.14 (4)
Ge1iii—La—Ge2iv107.78 (3)Ge2xi—Fe—Laxvii66.92 (3)
Ge1iv—La—Ge2iv51.72 (3)Ge2xii—Fe—Laxvii139.313 (13)
Ge2v—La—Ge2iv56.47 (2)Ge2xiii—Fe—Laxvii139.313 (13)
Ge2i—La—Ge2iv83.99 (4)Ge2xiv—Fe—Laxvii66.92 (3)
Ge2vi—La—Ge2iv56.47 (2)Laxv—Fe—Laxvii117.86 (4)
Ge1i—La—Fevii77.80 (3)Laxiv—Fe—Laxvii77.39 (3)
Ge1ii—La—Fevii77.80 (3)Laxvi—Fe—Laxvii77.39 (3)
Ge1iii—La—Fevii77.80 (3)Ge1—Fe—Laxii62.14 (4)
Ge1iv—La—Fevii77.80 (3)Ge2xi—Fe—Laxii139.313 (13)
Ge2v—La—Fevii42.00 (2)Ge2xii—Fe—Laxii66.92 (3)
Ge2i—La—Fevii42.00 (2)Ge2xiii—Fe—Laxii66.92 (3)
Ge2vi—La—Fevii42.00 (2)Ge2xiv—Fe—Laxii139.313 (13)
Ge2iv—La—Fevii42.00 (2)Laxv—Fe—Laxii117.86 (4)
Ge1i—La—Ge2127.53 (3)Laxiv—Fe—Laxii77.39 (3)
Ge1ii—La—Ge273.29 (3)Laxvi—Fe—Laxii77.39 (3)
Ge1iii—La—Ge273.29 (3)Laxvii—Fe—Laxii124.29 (7)
Ge1iv—La—Ge2127.53 (3)Fe—Ge1—Ge2x128.83 (4)
Ge2v—La—Ge2178.44 (4)Fe—Ge1—Ge2ix128.83 (4)
Ge2i—La—Ge2124.447 (5)Ge2x—Ge1—Ge2ix66.85 (4)
Ge2vi—La—Ge297.565 (9)Fe—Ge1—Ge2viii128.83 (4)
Ge2iv—La—Ge2124.447 (5)Ge2x—Ge1—Ge2viii102.33 (8)
Fevii—La—Ge2139.562 (19)Ge2ix—Ge1—Ge2viii66.85 (4)
Ge1i—La—Ge2viii127.53 (3)Fe—Ge1—Ge2128.83 (4)
Ge1ii—La—Ge2viii73.29 (3)Ge2x—Ge1—Ge266.85 (4)
Ge1iii—La—Ge2viii127.53 (3)Ge2ix—Ge1—Ge2102.33 (8)
Ge1iv—La—Ge2viii73.29 (3)Ge2viii—Ge1—Ge266.85 (4)
Ge2v—La—Ge2viii124.447 (5)Fe—Ge1—Laxvi77.80 (3)
Ge2i—La—Ge2viii178.44 (4)Ge2x—Ge1—Laxvi132.14 (3)
Ge2vi—La—Ge2viii124.447 (5)Ge2ix—Ge1—Laxvi132.14 (3)
Ge2iv—La—Ge2viii97.565 (9)Ge2viii—Ge1—Laxvi66.055 (19)
Fevii—La—Ge2viii139.562 (19)Ge2—Ge1—Laxvi66.055 (19)
Ge2—La—Ge2viii54.60 (2)Fe—Ge1—Laxiv77.80 (3)
Ge1i—La—Ge2ix73.29 (3)Ge2x—Ge1—Laxiv66.055 (19)
Ge1ii—La—Ge2ix127.53 (3)Ge2ix—Ge1—Laxiv66.055 (19)
Ge1iii—La—Ge2ix127.53 (3)Ge2viii—Ge1—Laxiv132.14 (3)
Ge1iv—La—Ge2ix73.29 (3)Ge2—Ge1—Laxiv132.14 (3)
Ge2v—La—Ge2ix97.565 (9)Laxvi—Ge1—Laxiv155.60 (6)
Ge2i—La—Ge2ix124.447 (5)Fe—Ge1—Laxii77.80 (3)
Ge2vi—La—Ge2ix178.44 (4)Ge2x—Ge1—Laxii132.14 (3)
Ge2iv—La—Ge2ix124.447 (5)Ge2ix—Ge1—Laxii66.055 (19)
Fevii—La—Ge2ix139.562 (19)Ge2viii—Ge1—Laxii66.055 (19)
Ge2—La—Ge2ix80.88 (4)Ge2—Ge1—Laxii132.14 (3)
Ge2viii—La—Ge2ix54.60 (2)Laxvi—Ge1—Laxii87.440 (13)
Ge1i—La—Ge2x73.29 (3)Laxiv—Ge1—Laxii87.440 (13)
Ge1ii—La—Ge2x127.53 (3)Fe—Ge1—Laxvii77.80 (3)
Ge1iii—La—Ge2x73.29 (3)Ge2x—Ge1—Laxvii66.055 (19)
Ge1iv—La—Ge2x127.53 (3)Ge2ix—Ge1—Laxvii132.14 (3)
Ge2v—La—Ge2x124.447 (5)Ge2viii—Ge1—Laxvii132.14 (3)
Ge2i—La—Ge2x97.565 (9)Ge2—Ge1—Laxvii66.055 (19)
Ge2vi—La—Ge2x124.447 (5)Laxvi—Ge1—Laxvii87.440 (13)
Ge2iv—La—Ge2x178.44 (4)Laxiv—Ge1—Laxvii87.440 (13)
Fevii—La—Ge2x139.562 (19)Laxii—Ge1—Laxvii155.60 (6)
Ge2—La—Ge2x54.60 (2)Feiii—Ge2—Feii133.85 (10)
Ge2viii—La—Ge2x80.88 (4)Feiii—Ge2—Ge1xviii104.23 (3)
Ge2ix—La—Ge2x54.60 (2)Feii—Ge2—Ge1xviii104.23 (3)
Ge1i—La—Feii164.34 (5)Feiii—Ge2—Ge1104.23 (3)
Ge1ii—La—Feii40.06 (4)Feii—Ge2—Ge1104.23 (3)
Ge1iii—La—Feii95.667 (15)Ge1xviii—Ge2—Ge1102.33 (8)
Ge1iv—La—Feii95.667 (15)Feiii—Ge2—Ge2xix130.582 (18)
Ge2v—La—Feii139.96 (3)Feii—Ge2—Ge2xix49.418 (18)
Ge2i—La—Feii139.96 (3)Ge1xviii—Ge2—Ge2xix56.58 (2)
Ge2vi—La—Feii85.93 (3)Ge1—Ge2—Ge2xix123.42 (2)
Ge2iv—La—Feii85.93 (3)Feiii—Ge2—Ge2x49.418 (18)
Fevii—La—Feii117.86 (4)Feii—Ge2—Ge2x130.582 (18)
Ge2—La—Feii40.44 (2)Ge1xviii—Ge2—Ge2x123.42 (2)
Ge2viii—La—Feii40.44 (2)Ge1—Ge2—Ge2x56.58 (2)
Ge2ix—La—Feii92.86 (4)Ge2xix—Ge2—Ge2x180.00 (10)
Ge2x—La—Feii92.86 (4)Feiii—Ge2—Ge2xx49.418 (18)
Ge1i—La—Fei40.06 (4)Feii—Ge2—Ge2xx130.582 (18)
Ge1ii—La—Fei164.34 (5)Ge1xviii—Ge2—Ge2xx56.58 (2)
Ge1iii—La—Fei95.667 (15)Ge1—Ge2—Ge2xx123.42 (2)
Ge1iv—La—Fei95.667 (15)Ge2xix—Ge2—Ge2xx90.0
Ge2v—La—Fei85.93 (3)Ge2x—Ge2—Ge2xx90.0
Ge2i—La—Fei85.93 (3)Feiii—Ge2—Ge2viii130.582 (18)
Ge2vi—La—Fei139.96 (3)Feii—Ge2—Ge2viii49.418 (18)
Ge2iv—La—Fei139.96 (3)Ge1xviii—Ge2—Ge2viii123.42 (2)
Fevii—La—Fei117.86 (4)Ge1—Ge2—Ge2viii56.58 (2)
Ge2—La—Fei92.86 (4)Ge2xix—Ge2—Ge2viii90.0
Ge2viii—La—Fei92.86 (4)Ge2x—Ge2—Ge2viii90.0
Ge2ix—La—Fei40.44 (2)Ge2xx—Ge2—Ge2viii180.00 (10)
Ge2x—La—Fei40.44 (2)Feiii—Ge2—Laxvi155.07 (6)
Feii—La—Fei124.29 (7)Feii—Ge2—Laxvi71.08 (5)
Ge1i—La—Feiv95.667 (15)Ge1xviii—Ge2—Laxvi62.22 (3)
Ge1ii—La—Feiv95.667 (15)Ge1—Ge2—Laxvi62.22 (3)
Ge1iii—La—Feiv164.34 (5)Ge2xix—Ge2—Laxvi61.763 (12)
Ge1iv—La—Feiv40.06 (4)Ge2x—Ge2—Laxvi118.237 (12)
Ge2v—La—Feiv85.93 (3)Ge2xx—Ge2—Laxvi118.237 (12)
Ge2i—La—Feiv139.96 (3)Ge2viii—Ge2—Laxvi61.763 (12)
Ge2vi—La—Feiv139.96 (3)Feiii—Ge2—Laxvii71.08 (5)
Ge2iv—La—Feiv85.93 (3)Feii—Ge2—Laxvii155.07 (6)
Fevii—La—Feiv117.86 (4)Ge1xviii—Ge2—Laxvii62.22 (3)
Ge2—La—Feiv92.86 (4)Ge1—Ge2—Laxvii62.22 (3)
Ge2viii—La—Feiv40.44 (2)Ge2xix—Ge2—Laxvii118.237 (12)
Ge2ix—La—Feiv40.44 (2)Ge2x—Ge2—Laxvii61.763 (12)
Ge2x—La—Feiv92.86 (4)Ge2xx—Ge2—Laxvii61.763 (12)
Feii—La—Feiv77.39 (3)Ge2viii—Ge2—Laxvii118.237 (12)
Fei—La—Feiv77.39 (3)Laxvi—Ge2—Laxvii83.99 (4)
Ge1i—La—Feiii95.667 (15)Feiii—Ge2—La72.64 (4)
Ge1ii—La—Feiii95.667 (15)Feii—Ge2—La72.64 (4)
Ge1iii—La—Feiii40.06 (4)Ge1xviii—Ge2—La169.27 (5)
Ge1iv—La—Feiii164.34 (5)Ge1—Ge2—La88.39 (3)
Ge2v—La—Feiii139.96 (3)Ge2xix—Ge2—La117.300 (12)
Ge2i—La—Feiii85.93 (3)Ge2x—Ge2—La62.700 (12)
Ge2vi—La—Feiii85.93 (3)Ge2xx—Ge2—La117.300 (12)
Ge2iv—La—Feiii139.96 (3)Ge2viii—Ge2—La62.700 (12)
Fevii—La—Feiii117.86 (4)Laxvi—Ge2—La124.447 (5)
Ge2—La—Feiii40.44 (2)Laxvii—Ge2—La124.447 (5)
Ge2viii—La—Feiii92.86 (4)Feiii—Ge2—Laxviii72.64 (4)
Ge2ix—La—Feiii92.86 (4)Feii—Ge2—Laxviii72.64 (4)
Ge2x—La—Feiii40.44 (2)Ge1xviii—Ge2—Laxviii88.39 (3)
Feii—La—Feiii77.39 (3)Ge1—Ge2—Laxviii169.27 (5)
Fei—La—Feiii77.39 (3)Ge2xix—Ge2—Laxviii62.700 (12)
Feiv—La—Feiii124.29 (7)Ge2x—Ge2—Laxviii117.300 (12)
Ge1—Fe—Ge2xi113.07 (5)Ge2xx—Ge2—Laxviii62.700 (12)
Ge1—Fe—Ge2xii113.07 (5)Ge2viii—Ge2—Laxviii117.300 (12)
Ge2xi—Fe—Ge2xii81.16 (4)Laxvi—Ge2—Laxviii124.447 (5)
Ge1—Fe—Ge2xiii113.07 (5)Laxvii—Ge2—Laxviii124.447 (5)
Ge2xi—Fe—Ge2xiii133.85 (10)La—Ge2—Laxviii80.88 (4)
Ge2xii—Fe—Ge2xiii81.16 (4)
Symmetry codes: (i) x1/2, y1/2, z1/2; (ii) x+1/2, y+1/2, z1/2; (iii) x1/2, y+1/2, z1/2; (iv) x+1/2, y1/2, z1/2; (v) y+1/2, x1/2, z1/2; (vi) y+1/2, x+1/2, z1/2; (vii) x, y, z1; (viii) y+1, x, z; (ix) x, y1, z; (x) y, x, z; (xi) y+1/2, x+1/2, z+1/2; (xii) x+1/2, y1/2, z+1/2; (xiii) y+1/2, x1/2, z+1/2; (xiv) x1/2, y1/2, z+1/2; (xv) x, y, z+1; (xvi) x+1/2, y+1/2, z+1/2; (xvii) x1/2, y+1/2, z+1/2; (xviii) x, y+1, z; (xix) y+1, x+1, z; (xx) y, x+1, z.
 

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