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The title compound, lanthanum palladium trianti­mony, adopts a new structure type and is an inter­mediate between the CeCrSb3 and CeNiSb3 structure types. Its structure consists of La atoms located above and below layers of nearly square buckled Sb nets (2[Sb]), and layers of highly distorted edge- and face-sharing PdSb6 octa­hedra (2[PdSb2]).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806009421/br2001sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806009421/br2001Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](d-Pd)= 0.002 Å
  • R factor = 0.045
  • wR factor = 0.101
  • Data-to-parameter ratio = 29.9

checkCIF/PLATON results

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Computing details top

Data collection: COLLECT (Nonius, 2000); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CrystalMaker (Palmer, 2003); software used to prepare material for publication: SHELXL97 and enCIFer (Allen et al., 2004).

lanthanum palladium triantimony top
Crystal data top
LaPdSb3F(000) = 2048
Mr = 610.56Dx = 7.913 Mg m3
Orthorhombic, PbcmMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2c 2bCell parameters from 1722 reflections
a = 12.9210 (4) Åθ = 1.0–30.0°
b = 6.3450 (9) ŵ = 27.02 mm1
c = 12.5030 (9) ÅT = 298 K
V = 1025.04 (17) Å3Plate-shaped fragment, silver
Z = 80.10 × 0.10 × 0.08 mm
Data collection top
Nonius KappaCCD area-detector
diffractometer
1557 independent reflections
Radiation source: fine-focus sealed tube1016 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.063
ω scans with κ offsetsθmax = 30.0°, θmin = 3.2°
Absorption correction: multi-scan
(SCALEPACK; Otwinowski & Minor 1997)
h = 1818
Tmin = 0.092, Tmax = 0.12k = 88
2790 measured reflectionsl = 1717
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.045Secondary atom site location: difference Fourier map
wR(F2) = 0.101 w = 1/[σ2(Fo2) + (0.0401P)2 + P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
1557 reflectionsΔρmax = 2.98 e Å3
52 parametersΔρmin = 3.60 e Å3
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
La10.69911 (8)0.25000.00000.0135 (2)
La20.30822 (8)0.27465 (17)0.75000.0142 (2)
Pd10.10190 (7)0.04698 (16)0.86576 (8)0.0180 (2)
Sb10.97485 (9)0.25000.00000.0168 (3)
Sb20.77702 (9)0.26349 (19)0.75000.0155 (3)
Sb30.50307 (6)0.51265 (13)0.87810 (6)0.0156 (2)
Sb40.23292 (9)0.25000.00000.0150 (3)
Sb50.93811 (9)0.92186 (19)0.75000.0164 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
La10.0113 (5)0.0151 (5)0.0140 (5)0.0000.0000.0002 (4)
La20.0116 (5)0.0158 (6)0.0153 (5)0.0001 (4)0.0000.000
Pd10.0148 (5)0.0218 (6)0.0172 (5)0.0012 (4)0.0003 (4)0.0013 (4)
Sb10.0169 (6)0.0154 (7)0.0181 (6)0.0000.0000.0006 (5)
Sb20.0155 (6)0.0160 (7)0.0151 (6)0.0003 (5)0.0000.000
Sb30.0121 (4)0.0183 (5)0.0166 (4)0.0000 (3)0.0000 (3)0.0001 (3)
Sb40.0146 (6)0.0153 (6)0.0150 (6)0.0000.0000.0000 (5)
Sb50.0122 (6)0.0172 (7)0.0199 (6)0.0003 (5)0.0000.000
Geometric parameters (Å, º) top
La1—Sb2i3.2850 (5)Sb1—Pd1xviii2.6779 (12)
La1—Sb2ii3.2850 (5)Sb1—Pd1vii2.7113 (11)
La1—Sb4iii3.2918 (6)Sb1—Pd1viii2.7113 (11)
La1—Sb4iv3.2919 (6)Sb1—Sb1xix3.2384 (7)
La1—Sb3v3.3787 (11)Sb1—Sb1xx3.2384 (7)
La1—Sb3vi3.3787 (11)Sb2—Pd1xi2.7889 (14)
La1—Sb3i3.3936 (11)Sb2—Pd1xxi2.7889 (14)
La1—Sb3ii3.3936 (11)Sb2—Sb5xxii3.0052 (17)
La1—Sb13.5629 (15)Sb2—La1ix3.2850 (5)
La1—Pd1vii3.6026 (12)Sb2—La1x3.2850 (5)
La1—Pd1viii3.6026 (12)Sb2—La2xii3.2915 (17)
La2—Sb4ix3.2774 (5)Sb2—La2xi3.4252 (17)
La2—Sb4x3.2774 (5)Sb3—Sb3xxiii3.0535 (16)
La2—Sb2xi3.2915 (17)Sb3—Sb3xii3.1735 (13)
La2—Sb5xii3.3170 (15)Sb3—Sb3xi3.1735 (13)
La2—Sb3xiii3.3443 (12)Sb3—Sb3xiii3.2032 (16)
La2—Sb33.3443 (12)Sb3—La2xi3.3577 (12)
La2—Sb3xii3.3576 (12)Sb3—La1vi3.3787 (11)
La2—Sb3xiv3.3576 (12)Sb3—La1x3.3935 (11)
La2—Pd13.3598 (13)Sb4—Pd1i2.7097 (12)
La2—Pd1xiii3.3598 (13)Sb4—Pd1ii2.7097 (12)
La2—Sb2xii3.4252 (17)Sb4—La2i3.2774 (5)
Pd1—Sb1xv2.6779 (12)Sb4—La2ii3.2774 (5)
Pd1—Sb5xvi2.6840 (14)Sb4—La1iii3.2918 (6)
Pd1—Sb4x2.7097 (13)Sb4—La1iv3.2918 (6)
Pd1—Sb1viii2.7113 (11)Sb5—Pd1xxiv2.6840 (14)
Pd1—Sb2xii2.7888 (14)Sb5—Pd1xxv2.6840 (14)
Pd1—Sb5xii2.8320 (15)Sb5—Pd1xxi2.8320 (15)
Pd1—Pd1xiii2.895 (2)Sb5—Pd1xi2.8320 (15)
Pd1—La1viii3.6026 (12)Sb5—Sb2xxvi3.0052 (17)
Sb1—Pd1xvii2.6779 (12)Sb5—La2xi3.3171 (15)
Sb2i—La1—Sb2ii144.31 (5)Sb1viii—Pd1—Sb5xii146.44 (5)
Sb2i—La1—Sb4iii83.86 (2)Sb2xii—Pd1—Sb5xii112.27 (4)
Sb2ii—La1—Sb4iii86.75 (2)Sb1xv—Pd1—Pd1xiii128.81 (2)
Sb2i—La1—Sb4iv86.75 (2)Sb5xvi—Pd1—Pd1xiii57.37 (2)
Sb2ii—La1—Sb4iv83.86 (2)Sb4x—Pd1—Pd1xiii128.27 (2)
Sb4iii—La1—Sb4iv149.05 (5)Sb1viii—Pd1—Pd1xiii128.25 (2)
Sb2i—La1—Sb3v130.89 (3)Sb2xii—Pd1—Pd1xiii58.74 (2)
Sb2ii—La1—Sb3v79.59 (2)Sb5xii—Pd1—Pd1xiii59.26 (2)
Sb4iii—La1—Sb3v77.10 (2)Sb1xv—Pd1—La2123.34 (4)
Sb4iv—La1—Sb3v129.48 (3)Sb5xvi—Pd1—La2121.37 (4)
Sb2i—La1—Sb3vi79.59 (2)Sb4x—Pd1—La264.32 (3)
Sb2ii—La1—Sb3vi130.89 (3)Sb1viii—Pd1—La2148.84 (5)
Sb4iii—La1—Sb3vi129.48 (3)Sb2xii—Pd1—La266.96 (4)
Sb4iv—La1—Sb3vi77.10 (2)Sb5xii—Pd1—La264.12 (3)
Sb3v—La1—Sb3vi78.72 (3)Pd1xiii—Pd1—La264.483 (18)
Sb2i—La1—Sb3i77.79 (2)Sb1xv—Pd1—La1viii113.40 (3)
Sb2ii—La1—Sb3i131.98 (3)Sb5xvi—Pd1—La1viii131.24 (4)
Sb4iii—La1—Sb3i74.09 (2)Sb4x—Pd1—La1viii60.93 (2)
Sb4iv—La1—Sb3i132.25 (3)Sb1viii—Pd1—La1viii66.99 (3)
Sb3v—La1—Sb3i53.60 (3)Sb2xii—Pd1—La1viii60.27 (2)
Sb3vi—La1—Sb3i55.886 (16)Sb5xii—Pd1—La1viii143.87 (4)
Sb2i—La1—Sb3ii131.98 (3)Pd1xiii—Pd1—La1viii117.768 (16)
Sb2ii—La1—Sb3ii77.79 (2)La2—Pd1—La1viii81.91 (3)
Sb4iii—La1—Sb3ii132.25 (3)Pd1xvii—Sb1—Pd1xviii104.39 (6)
Sb4iv—La1—Sb3ii74.09 (2)Pd1xvii—Sb1—Pd1vii106.13 (3)
Sb3v—La1—Sb3ii55.886 (16)Pd1xviii—Sb1—Pd1vii99.82 (4)
Sb3vi—La1—Sb3ii53.60 (3)Pd1xvii—Sb1—Pd1viii99.82 (4)
Sb3i—La1—Sb3ii83.44 (4)Pd1xviii—Sb1—Pd1viii106.13 (3)
Sb2i—La1—Sb172.16 (2)Pd1vii—Sb1—Pd1viii137.09 (6)
Sb2ii—La1—Sb172.16 (2)Pd1xvii—Sb1—Sb1xix110.38 (5)
Sb4iii—La1—Sb174.53 (3)Pd1xviii—Sb1—Sb1xix53.54 (3)
Sb4iv—La1—Sb174.53 (3)Pd1vii—Sb1—Sb1xix138.96 (3)
Sb3v—La1—Sb1140.642 (17)Pd1viii—Sb1—Sb1xix52.59 (3)
Sb3vi—La1—Sb1140.641 (17)Pd1xvii—Sb1—Sb1xx53.54 (3)
Sb3i—La1—Sb1138.281 (18)Pd1xviii—Sb1—Sb1xx110.38 (5)
Sb3ii—La1—Sb1138.281 (18)Pd1vii—Sb1—Sb1xx52.59 (3)
Sb2i—La1—Pd1vii103.78 (3)Pd1viii—Sb1—Sb1xx138.96 (3)
Sb2ii—La1—Pd1vii47.50 (3)Sb1xix—Sb1—Sb1xx156.85 (8)
Sb4iii—La1—Pd1vii108.28 (3)Pd1xvii—Sb1—La1127.81 (3)
Sb4iv—La1—Pd1vii46.01 (2)Pd1xviii—Sb1—La1127.81 (3)
Sb3v—La1—Pd1vii125.09 (2)Pd1vii—Sb1—La168.55 (3)
Sb3vi—La1—Pd1vii121.93 (2)Pd1viii—Sb1—La168.55 (3)
Sb3i—La1—Pd1vii177.21 (3)Sb1xix—Sb1—La1101.58 (4)
Sb3ii—La1—Pd1vii93.82 (2)Sb1xx—Sb1—La1101.58 (4)
Sb1—La1—Pd1vii44.463 (19)Pd1xi—Sb2—Pd1xxi62.53 (5)
Sb2i—La1—Pd1viii47.50 (3)Pd1xi—Sb2—Sb5xxii94.40 (4)
Sb2ii—La1—Pd1viii103.78 (3)Pd1xxi—Sb2—Sb5xxii94.40 (4)
Sb4iii—La1—Pd1viii46.01 (2)Pd1xi—Sb2—La1ix133.04 (4)
Sb4iv—La1—Pd1viii108.28 (3)Pd1xxi—Sb2—La1ix72.24 (2)
Sb3v—La1—Pd1viii121.93 (2)Sb5xxii—Sb2—La1ix101.16 (3)
Sb3vi—La1—Pd1viii125.09 (2)Pd1xi—Sb2—La1x72.24 (2)
Sb3i—La1—Pd1viii93.82 (2)Pd1xxi—Sb2—La1x133.04 (4)
Sb3ii—La1—Pd1viii177.21 (3)Sb5xxii—Sb2—La1x101.16 (3)
Sb1—La1—Pd1viii44.463 (19)La1ix—Sb2—La1x144.17 (5)
Pd1vii—La1—Pd1viii88.93 (4)Pd1xi—Sb2—La2xii142.70 (4)
Sb4ix—La2—Sb4x145.00 (5)Pd1xxi—Sb2—La2xii142.70 (4)
Sb4ix—La2—Sb2xi86.88 (2)Sb5xxii—Sb2—La2xii63.39 (4)
Sb4x—La2—Sb2xi86.88 (2)La1ix—Sb2—La2xii82.70 (2)
Sb4ix—La2—Sb5xii74.25 (3)La1x—Sb2—La2xii82.70 (2)
Sb4x—La2—Sb5xii74.25 (3)Pd1xi—Sb2—La2xi64.51 (3)
Sb2xi—La2—Sb5xii54.09 (3)Pd1xxi—Sb2—La2xi64.51 (3)
Sb4ix—La2—Sb3xiii77.78 (2)Sb5xxii—Sb2—La2xi154.92 (5)
Sb4x—La2—Sb3xiii134.57 (3)La1ix—Sb2—La2xi85.76 (2)
Sb2xi—La2—Sb3xiii80.00 (3)La1x—Sb2—La2xi85.76 (2)
Sb5xii—La2—Sb3xiii126.53 (4)La2xii—Sb2—La2xi141.69 (5)
Sb4ix—La2—Sb3134.57 (3)Sb3xxiii—Sb3—Sb3xii86.95 (3)
Sb4x—La2—Sb377.78 (2)Sb3xxiii—Sb3—Sb3xi92.98 (3)
Sb2xi—La2—Sb380.00 (3)Sb3xii—Sb3—Sb3xi177.13 (6)
Sb5xii—La2—Sb3126.53 (4)Sb3xxiii—Sb3—Sb3xiii176.64 (3)
Sb3xiii—La2—Sb357.23 (3)Sb3xii—Sb3—Sb3xiii90.0
Sb4ix—La2—Sb3xii130.31 (3)Sb3xi—Sb3—Sb3xiii89.999 (1)
Sb4x—La2—Sb3xii74.75 (2)Sb3xxiii—Sb3—La2115.77 (4)
Sb2xi—La2—Sb3xii135.20 (3)Sb3xii—Sb3—La261.95 (3)
Sb5xii—La2—Sb3xii146.74 (3)Sb3xi—Sb3—La2115.63 (4)
Sb3xiii—La2—Sb3xii84.57 (3)Sb3xiii—Sb3—La261.386 (16)
Sb3—La2—Sb3xii56.525 (17)Sb3xxiii—Sb3—La2xi121.40 (4)
Sb4ix—La2—Sb3xiv74.75 (2)Sb3xii—Sb3—La2xi120.87 (4)
Sb4x—La2—Sb3xiv130.31 (3)Sb3xi—Sb3—La2xi61.52 (3)
Sb2xi—La2—Sb3xiv135.20 (3)Sb3xiii—Sb3—La2xi61.510 (16)
Sb5xii—La2—Sb3xiv146.74 (3)La2—Sb3—La2xi122.81 (3)
Sb3xiii—La2—Sb3xiv56.526 (17)Sb3xxiii—Sb3—La1vi63.45 (3)
Sb3—La2—Sb3xiv84.57 (3)Sb3xii—Sb3—La1vi115.23 (3)
Sb3xii—La2—Sb3xiv56.98 (3)Sb3xi—Sb3—La1vi62.29 (2)
Sb4ix—La2—Pd198.90 (3)Sb3xiii—Sb3—La1vi116.814 (15)
Sb4x—La2—Pd148.17 (3)La2—Sb3—La1vi80.52 (3)
Sb2xi—La2—Pd198.03 (4)La2xi—Sb3—La1vi123.78 (3)
Sb5xii—La2—Pd150.19 (3)Sb3xxiii—Sb3—La1x62.95 (3)
Sb3xiii—La2—Pd1176.18 (3)Sb3xii—Sb3—La1x61.82 (2)
Sb3—La2—Pd1125.82 (2)Sb3xi—Sb3—La1x120.64 (3)
Sb3xii—La2—Pd199.08 (3)Sb3xiii—Sb3—La1x116.688 (15)
Sb3xiv—La2—Pd1124.67 (4)La2—Sb3—La1x123.73 (3)
Sb4ix—La2—Pd1xiii48.17 (3)La2xi—Sb3—La1x85.14 (3)
Sb4x—La2—Pd1xiii98.90 (3)La1vi—Sb3—La1x126.40 (3)
Sb2xi—La2—Pd1xiii98.03 (4)Pd1i—Sb4—Pd1ii102.67 (6)
Sb5xii—La2—Pd1xiii50.19 (3)Pd1i—Sb4—La2i67.51 (3)
Sb3xiii—La2—Pd1xiii125.82 (2)Pd1ii—Sb4—La2i138.90 (3)
Sb3—La2—Pd1xiii176.18 (3)Pd1i—Sb4—La2ii138.90 (3)
Sb3xii—La2—Pd1xiii124.67 (4)Pd1ii—Sb4—La2ii67.51 (3)
Sb3xiv—La2—Pd1xiii99.08 (3)La2i—Sb4—La2ii145.46 (5)
Pd1—La2—Pd1xiii51.03 (4)Pd1i—Sb4—La1iii128.67 (3)
Sb4ix—La2—Sb2xii81.92 (2)Pd1ii—Sb4—La1iii73.05 (3)
Sb4x—La2—Sb2xii81.92 (2)La2i—Sb4—La1iii82.81 (2)
Sb2xi—La2—Sb2xii141.69 (5)La2ii—Sb4—La1iii88.10 (2)
Sb5xii—La2—Sb2xii87.60 (4)Pd1i—Sb4—La1iv73.05 (3)
Sb3xiii—La2—Sb2xii132.04 (3)Pd1ii—Sb4—La1iv128.67 (3)
Sb3—La2—Sb2xii132.04 (3)La2i—Sb4—La1iv88.10 (2)
Sb3xii—La2—Sb2xii76.39 (3)La2ii—Sb4—La1iv82.81 (2)
Sb3xiv—La2—Sb2xii76.39 (3)La1iii—Sb4—La1iv149.05 (5)
Pd1—La2—Sb2xii48.53 (3)Pd1xxiv—Sb5—Pd1xxv65.27 (5)
Pd1xiii—La2—Sb2xii48.53 (3)Pd1xxiv—Sb5—Pd1xxi131.91 (5)
Sb1xv—Pd1—Sb5xvi89.82 (4)Pd1xxv—Sb5—Pd1xxi96.71 (4)
Sb1xv—Pd1—Sb4x76.47 (4)Pd1xxiv—Sb5—Pd1xi96.71 (4)
Sb5xvi—Pd1—Sb4x165.30 (5)Pd1xxv—Sb5—Pd1xi131.91 (5)
Sb1xv—Pd1—Sb1viii73.87 (3)Pd1xxi—Sb5—Pd1xi61.47 (5)
Sb5xvi—Pd1—Sb1viii80.78 (4)Pd1xxiv—Sb5—Sb2xxvi109.44 (5)
Sb4x—Pd1—Sb1viii100.11 (4)Pd1xxv—Sb5—Sb2xxvi109.44 (5)
Sb1xv—Pd1—Sb2xii168.35 (5)Pd1xxi—Sb5—Sb2xxvi118.65 (4)
Sb5xvi—Pd1—Sb2xii88.38 (4)Pd1xi—Sb5—Sb2xxvi118.65 (4)
Sb4x—Pd1—Sb2xii106.12 (4)Pd1xxiv—Sb5—La2xi147.13 (3)
Sb1viii—Pd1—Sb2xii94.49 (4)Pd1xxv—Sb5—La2xi147.13 (3)
Sb1xv—Pd1—Sb5xii78.72 (3)Pd1xxi—Sb5—La2xi65.69 (3)
Sb5xvi—Pd1—Sb5xii80.15 (3)Pd1xi—Sb5—La2xi65.69 (3)
Sb4x—Pd1—Sb5xii91.79 (4)Sb2xxvi—Sb5—La2xi62.52 (4)
Symmetry codes: (i) x, y+1/2, z+1; (ii) x, y, z1; (iii) x+1, y, z; (iv) x+1, y+1, z; (v) x+1, y1/2, z1; (vi) x+1, y+1, z+1; (vii) x+1, y+1/2, z1; (viii) x+1, y, z+1; (ix) x, y, z+1/2; (x) x, y, z+1; (xi) x+1, y+1/2, z; (xii) x+1, y1/2, z; (xiii) x, y, z+3/2; (xiv) x+1, y1/2, z+3/2; (xv) x1, y, z+1; (xvi) x1, y1, z; (xvii) x+1, y+1/2, z+1; (xviii) x+1, y, z1; (xix) x+2, y, z; (xx) x+2, y+1, z; (xxi) x+1, y+1/2, z+3/2; (xxii) x, y1, z; (xxiii) x+1, y+1, z+2; (xxiv) x+1, y+1, z; (xxv) x+1, y+1, z+3/2; (xxvi) x, y+1, z.
 

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