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Acta Crystallogr Sect E Struct Rep Online. 2009 October 1; 65(Pt 10): i72.
Published online 2009 September 26. doi:  10.1107/S1600536809036794
PMCID: PMC2970433

Trineodymium(III) penta­iron(III) dodeca­oxide, Nd3Fe5O12

Abstract

The title compound, Nd3Fe5O12 (NdIG), has an iron garnet structure. One of the Fe atoms is coordinated by six O atoms in a slightly distorted octa­hedral geometry and has An external file that holds a picture, illustration, etc.
Object name is e-65-00i72-efi1.jpg site symmetry. The other Fe atom is coordinated by four O atoms in a slightly distorted tetra­hedral geometry and has An external file that holds a picture, illustration, etc.
Object name is e-65-00i72-efi2.jpg site symmetry. The FeO6 octa­hedron and FeO4 tetra­hedron are linked together by corners. The Nd atom is coordinated by eight O atoms in a distorted dodeca­hedral geometry and has 222 site symmetry. The O atoms occupy general positions.

Related literature

The title compound is isotypic with the Ia An external file that holds a picture, illustration, etc.
Object name is e-65-00i72-efi1.jpg d form of Y3Fe5O12 (YIG), see: Bonnet et al. (1975 [triangle]). For crystal growth from low-temperature liquid-phase epitaxy, see: Fratello et al. (1986 [triangle]). X-ray intensities were measured avoiding multiple diffraction, see: Takenaka et al. (2008 [triangle]). For details of the full-matrix least-squares program QNTAO, see: Tanaka et al. (2008 [triangle]). For the anisotropic extinction refinement, see: Becker & Coppens (1975 [triangle]).

Experimental

Crystal data

  • Nd3Fe5O12
  • M r = 903.97
  • Cubic, An external file that holds a picture, illustration, etc.
Object name is e-65-00i72-efi4.jpg
  • a = 12.6128 (2) Å
  • V = 2006.48 (6) Å3
  • Z = 8
  • Synchrotron radiation
  • λ = 0.67171 Å
  • μ = 18.30 mm−1
  • T = 298 K
  • 0.025 mm (radius)

Data collection

  • Rigaku AFC four-circle diffractometer
  • Absorption correction: spherical [transmission coefficients for spheres tabulated in International Tables C (1992 [triangle]), Table 6.3.3.3, were interpolated with Lagrange’s method (four point interpolation; Yamauchi et al., 1965 [triangle])] T min = 0.502, T max = 0.527
  • 6653 measured reflections
  • 1159 independent reflections
  • 1159 reflections with F > 3σ(F)
  • R int = 0.017

Refinement

  • R[F 2 > 2σ(F 2)] = 0.016
  • wR(F 2) = 0.018
  • S = 1.42
  • 6653 reflections
  • 23 parameters
  • Δρmax = 1.61 e Å−3
  • Δρmin = −1.75 e Å−3

Data collection: AFC-5, specially designed for PF-BL14A (Rigaku Corporation, 1984 [triangle]) and IUANGLE (Tanaka et al., 1994 [triangle]).; cell refinement: RSLC-3 (Sakurai & Kobayashi, 1979 [triangle]); data reduction: RDEDIT (Tanaka, 2008 [triangle]); program(s) used to solve structure: QNTAO (Tanaka et al., 2008 [triangle]); program(s) used to refine structure: QNTAO (Tanaka et al., 2008 [triangle]); molecular graphics: ATOMS for Windows (Dowty, 2000 [triangle]); software used to prepare material for publication: RDEDIT.

Table 1
Selected geometric parameters (Å, °)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809036794/br2118sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809036794/br2118Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

The authors thank Dr V. J. Fratello for supplying the crystals.

supplementary crystallographic information

Comment

The title compound, Nd3Fe5O12 (NdIG), was difficult to be grown. It was grown by the low-temperature-liquid-phase epitaxy for the first time by Fratello et al. (1986). Though the crystal structure was assumed as iron-garnet-type structure by lattice constant and extinction rule, the complete structure was not determined. In this paper, we determine the O atom position and the complete structure by the full matrix least-squares program QNTAO. Since the R-factor is small and the residual density has no significant peaks where no atoms exists, the structure was finally determined to be iron-garnet structure. It is isotypic with the Ia3d form of Y3Fe5O12 (YIG). (Bonnet et al., 1975). The Nd atom is coordinated by eight oxygen atoms. It forms a distorted dodecahedron. There are two Fe site symmetries. One of the Fe atom is coordinated by six oxygen atoms with site symmetry 3. It forms a slightly distorted octahedron. The other Fe atom is coordinated by four oxygen atoms, site symmetry 4. It forms a slightly distorted tetrahedron. FeO6 octahedron and FeO4 tetrahedron are linked together by corners. The structure of NdIG is drawn in Fig.1. And displacement ellipsoids of NdO8 is drawn in Fig.2.

Experimental

Single crystals of neodymium iron garnet were prepared by low temperature liquid phase epitaxy on Sm3(ScGa)5O12 seeds with lattice parameters near the projected values for NdIG.

Refinement

The Becker–Coppens type 1 Gaussian anisotropic extinction parameters were employed (× 10-4 seconds). z11 = 10.2 (5), z22 = 10 (2), z33 = 12 (2), z12 = 1(1), z13 = -0.5 (7), z23 = -1(1). X-ray intensities were measured avoiding multiple diffraction. (Takenaka et al., 2008).

Figures

Fig. 1.
The structure of Nd3Fe5O12. Small red and large green spheres represent O and Nd atoms, respectively. Purple octahedron and blue tetrahedron represent FeO6 and FeO4 units, respectively.
Fig. 2.
View of NdO8 with displacement ellipsoids at the 90% probability level. Green and red ellipsoids represent Nd and O atoms, in Fig.1.

Crystal data

Nd3Fe5O12Dx = 5.985 Mg m3
Mr = 903.97Synchrotron radiation, λ = 0.67171 Å
Cubic, Ia3dCell parameters from 24 reflections
Hall symbol: -I 4bd 2c 3θ = 35.7–42.4°
a = 12.6128 (2) ŵ = 18.30 mm1
V = 2006.48 (6) Å3T = 298 K
Z = 8Sphere, black
F(000) = 32480.03 mm (radius)

Data collection

Rigaku AFC four-circle diffractometer1159 independent reflections
Si 1111159 reflections with F > 3σ(F)
Detector resolution: 1.25×1.25 degrees pixels mm-1Rint = 0.017
ω/2θ scansθmax = 53.9°, θmin = 3.7°
Absorption correction: for a sphere Transmission coefficients for spheres tabulated in International Tables C (1992\bbr00), Table 6.3.3.3, were interpolated with Lagrange's method (four point interpolation; Yamauchi et al., 1965).h = −8→30
Tmin = 0.502, Tmax = 0.527k = −8→30
6653 measured reflectionsl = −8→30

Refinement

Refinement on FPrimary atom site location: isomorphous structure methods
Least-squares matrix: fullWeighting scheme based on measured s.u.'s
R[F2 > 2σ(F2)] = 0.016(Δ/σ)max = 0.003
wR(F2) = 0.018Δρmax = 1.61 e Å3
S = 1.42Δρmin = −1.75 e Å3
6653 reflectionsExtinction correction: (B-C type 1 Gaussian anisotropic; Becker & Coppens (1975)
23 parametersExtinction coefficient: 0.308 (5)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

xyzUiso*/Ueq
Nd10.1250000.0000000.2500000.00557 (1)
Fe10.0000000.0000000.0000000.00501 (1)
Fe20.3750000.0000000.2500000.00564 (1)
O1−0.029295 (2)0.053092 (2)0.149342 (2)0.00762 (5)

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Nd10.00421 (1)0.00525 (1)0.00525 (1)000.00121 (1)
Fe10.00501 (2)0.00501 (2)0.00501 (2)−0.00024 (2)−0.00024 (2)−0.00024 (2)
Fe20.00442 (3)0.00625 (2)0.00625 (2)000
O10.00791 (8)0.00880 (9)0.00614 (7)−0.00027 (7)0.00102 (6)0.00041 (7)

Geometric parameters (Å, °)

Nd1—O12.41820 (10)Fe1—O1i2.03300 (10)
Nd1—O1i2.52960 (10)Fe1—O1viii2.03300 (10)
Nd1—O1ii2.41820 (10)Fe1—O1ix2.03300 (10)
Nd1—O1iii2.52960 (10)Fe1—O1x2.03300 (10)
Nd1—O1iv2.41820 (10)Fe1—O1xi2.03300 (10)
Nd1—O1v2.52960 (10)Fe2—O1xii1.87550 (10)
Nd1—O1vi2.41820 (10)Fe2—O1iv1.87550 (10)
Nd1—O1vii2.52960 (10)Fe2—O1xiii1.87550 (10)
Fe1—O12.03300 (10)Fe2—O1vi1.87550 (10)
O1—Nd1—O1i67.83 (1)O1—Fe1—O1viii85.59 (1)
O1—Nd1—O1ii72.82 (1)O1—Fe1—O1ix180.00
O1—Nd1—O1iii124.94 (1)O1—Fe1—O1x94.41 (1)
O1—Nd1—O1iv110.91 (1)O1—Fe1—O1xi94.41 (1)
O1—Nd1—O1v72.97 (1)O1xii—Fe2—O1vi114.47 (1)
O1—Nd1—O1vi159.79 (1)O1xii—Fe2—O1iv114.47 (1)
O1—Nd1—O1vii95.60 (1)O1xii—Fe2—O1xiii99.87 (1)
O1—Fe1—O1i85.59 (1)

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

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BR2118).

References

  • Becker, P. J. & Coppens, P. (1975). Acta Cryst. A31, 417–425.
  • Bonnet, M., Delapalme, A., Fuess, H. & Thomas, M. (1975). Acta Cryst. B31, 2233–2240.
  • Dowty, E. (2000). ATOMS for Windows Shape Software, Kingsport, Tennessee, USA.
  • Fratello, V. J., Brandle, C. D., Slusky, S. E. G., Valentino, A. J., Norelli, M. P. & Wolfe, R. (1986). Cryst. Growth, 75, 281–283.
  • International Tables for X-ray Crystallography, Vol. C (1992). Birmingham: Kynoch Press.
  • Rigaku Corporation (1984). AFC-5 Rigaku Corporation, Tokyo, Japan.
  • Sakurai, T. & Kobayashi, K. (1979). Rep. Inst. Phys. Chem. Res.55, 69–77.
  • Takenaka, Y., Sakakura, T., Tanaka, K. & Kishimoto, S. (2008). Acta Cryst. A64, C566.
  • Tanaka, K. (2008). RDEDIT Unpublished.
  • Tanaka, K., Kumazawa, S., Tsubokawa, M., Maruno, S. & Shirotani, I. (1994). Acta Cryst. A50, 246–252.
  • Tanaka, K., Makita, R., Funahashi, S., Komori, T. & Zaw Win (2008). Acta Cryst. A64, 437–449. [PubMed]
  • Yamauchi, J., Moriguchi, S. & Ichimatsu, S. (1965). Numerical calculation methods for computers Tokyo: Baifūkan.

Articles from Acta Crystallographica Section E: Structure Reports Online are provided here courtesy of International Union of Crystallography