Acta Cryst. (2009). E65, i72 [ doi:10.1107/S1600536809036794 ]
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 
site symmetry. The other Fe atom is coordinated by four O atoms in a slightly distorted tetrahedral geometry and has 
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.
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.
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).
Data collection: AFC-5, specially designed for PF-BL14A (Rigaku Corporation, 1984) and IUANGLE (Tanaka et al., 1994).; cell refinement: RSLC-3 UNICS system (Sakurai & Kobayashi, 1979); data reduction: RDEDIT (Tanaka, 2008); program(s) used to solve structure: QNTAO (Tanaka et al., 2008); program(s) used to refine structure: QNTAO (Tanaka et al., 2008); molecular graphics: ATOMS for Windows (Dowty, 2000); software used to prepare material for publication: RDEDIT (Tanaka, 2008).
![[Figure 1]](./br2118fig1thm.gif)
| 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. |
![[Figure 2]](./br2118fig2thm.gif)
| 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. |
| Nd3Fe5O12 | Dx = 5.985 Mg m−3 |
| Mr = 903.97 | Synchrotron radiation, λ = 0.67171 Å |
| Cubic, Ia3d | Cell parameters from 24 reflections |
| Hall symbol: -I 4bd 2c 3 | θ = 35.7–42.4° |
| a = 12.6128 (2) Å | µ = 18.30 mm−1 |
| V = 2006.48 (6) Å3 | T = 298 K |
| Z = 8 | Sphere, black |
| F(000) = 3248 | 0.03 mm (radius) |
| Rigaku AFC four-circle diffractometer | 1159 independent reflections |
| Si 111 | 1159 reflections with F > 3σ(F) |
| Detector resolution: 1.25×1.25 degrees pixels mm-1 | Rint = 0.017 |
| ω/2θ scans | θmax = 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 = 0.527 | k = −8→30 |
| 6653 measured reflections | l = −8→30 |
| Refinement on F | Primary atom site location: isomorphous structure methods |
| Least-squares matrix: full | Weighting scheme based on measured s.u.'s |
| R[F2 > 2σ(F2)] = 0.016 | (Δ/σ)max = 0.003 |
| wR(F2) = 0.018 | Δρmax = 1.61 e Å−3 |
| S = 1.42 | Δρmin = −1.75 e Å−3 |
| 6653 reflections | Extinction correction: (B-C type 1 Gaussian anisotropic; Becker & Coppens (1975) |
| 23 parameters | Extinction coefficient: 0.308 (5) |
| Nd3Fe5O12 | Z = 8 |
| Mr = 903.97 | Synchrotron radiation, λ = 0.67171 Å |
| Cubic, Ia3d | µ = 18.30 mm−1 |
| a = 12.6128 (2) Å | T = 298 K |
| V = 2006.48 (6) Å3 | 0.03 mm (radius) |
| Rigaku AFC four-circle diffractometer | 1159 independent reflections |
| 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). | 1159 reflections with F > 3σ(F) |
| Tmin = 0.502, Tmax = 0.527 | Rint = 0.017 |
| 6653 measured reflections | θmax = 53.9° |
| R[F2 > 2σ(F2)] = 0.016 | Δρmax = 1.61 e Å−3 |
| wR(F2) = 0.018 | Δρmin = −1.75 e Å−3 |
| S = 1.42 | Absolute structure: ? |
| 6653 reflections | Flack parameter: ? |
| 23 parameters | Rogers parameter: ? |
| ? restraints |
| x | y | z | Uiso*/Ueq | ||
| Nd1 | 0.125000 | 0.000000 | 0.250000 | 0.00557 (1) | |
| Fe1 | 0.000000 | 0.000000 | 0.000000 | 0.00501 (1) | |
| Fe2 | 0.375000 | 0.000000 | 0.250000 | 0.00564 (1) | |
| O1 | −0.029295 (2) | 0.053092 (2) | 0.149342 (2) | 0.00762 (5) |
| U11 | U22 | U33 | U12 | U13 | U23 | |
| Nd1 | 0.00421 (1) | 0.00525 (1) | 0.00525 (1) | 0 | 0 | 0.00121 (1) |
| Fe1 | 0.00501 (2) | 0.00501 (2) | 0.00501 (2) | −0.00024 (2) | −0.00024 (2) | −0.00024 (2) |
| Fe2 | 0.00442 (3) | 0.00625 (2) | 0.00625 (2) | 0 | 0 | 0 |
| O1 | 0.00791 (8) | 0.00880 (9) | 0.00614 (7) | −0.00027 (7) | 0.00102 (6) | 0.00041 (7) |
| Nd1—O1 | 2.41820 (10) | Fe1—O1i | 2.03300 (10) |
| Nd1—O1i | 2.52960 (10) | Fe1—O1viii | 2.03300 (10) |
| Nd1—O1ii | 2.41820 (10) | Fe1—O1ix | 2.03300 (10) |
| Nd1—O1iii | 2.52960 (10) | Fe1—O1x | 2.03300 (10) |
| Nd1—O1iv | 2.41820 (10) | Fe1—O1xi | 2.03300 (10) |
| Nd1—O1v | 2.52960 (10) | Fe2—O1xii | 1.87550 (10) |
| Nd1—O1vi | 2.41820 (10) | Fe2—O1iv | 1.87550 (10) |
| Nd1—O1vii | 2.52960 (10) | Fe2—O1xiii | 1.87550 (10) |
| Fe1—O1 | 2.03300 (10) | Fe2—O1vi | 1.87550 (10) |
| O1—Nd1—O1i | 67.83 (1) | O1—Fe1—O1viii | 85.59 (1) |
| O1—Nd1—O1ii | 72.82 (1) | O1—Fe1—O1ix | 180.00 |
| O1—Nd1—O1iii | 124.94 (1) | O1—Fe1—O1x | 94.41 (1) |
| O1—Nd1—O1iv | 110.91 (1) | O1—Fe1—O1xi | 94.41 (1) |
| O1—Nd1—O1v | 72.97 (1) | O1xii—Fe2—O1vi | 114.47 (1) |
| O1—Nd1—O1vi | 159.79 (1) | O1xii—Fe2—O1iv | 114.47 (1) |
| O1—Nd1—O1vii | 95.60 (1) | O1xii—Fe2—O1xiii | 99.87 (1) |
| O1—Fe1—O1i | 85.59 (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. |
| Nd1—O1 | 2.41820 (10) | Fe1—O1 | 2.03300 (10) |
| Nd1—O1i | 2.52960 (10) | Fe2—O1ii | 1.87550 (10) |
| O1—Fe1—O1i | 85.59 (1) | O1ii—Fe2—O1iv | 99.87 (1) |
| O1ii—Fe2—O1iii | 114.47 (1) |
| Symmetry codes: (i) z, x, y; (ii) x+1/2, y, −z+1/2; (iii) −x+1/4, z−1/4, y+1/4; (iv) x+1/2, −y, z. |
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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.