Trineodymium(III) penta-iron(III) dodeca-oxide, Nd(3)Fe(5)O(12).

The title compound, Nd(3)Fe(5)O(12) (NdIG), has an iron garnet structure. One of the Fe atoms is coordinated by six O atoms in a slightly distorted octa-hedral geometry and has site symmetry. The other Fe atom is coordinated by four O atoms in a slightly distorted tetra-hedral geometry and has site symmetry. The FeO(6) octa-hedron and FeO(4) tetra-hedron are linked together by corners. The Nd atom is coordinated by eight O atoms in a distorted dodeca-hedral geometry and has 222 site symmetry. The O atoms occupy general positions.

Related literature

The title compound is isotypic with the Ia d form of Y3Fe5O12 (YIG), see: Bonnet et al. (1975 ▶). For crystal growth from low-temperature liquid-phase epitaxy, see: Fratello et al. (1986 ▶). X-ray intensities were measured avoiding multiple diffraction, see: Takenaka et al. (2008 ▶). For details of the full-matrix least-squares program QNTAO, see: Tanaka et al. (2008 ▶). For the anisotropic extinction refinement, see: Becker & Coppens (1975 ▶).

Experimental

Crystal data

Nd3Fe5O12

M = 903.97

Cubic,

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 ▶), Table 6.3.3.3, were interpolated with Lagrange’s method (four point interpolation; Yamauchi et al., 1965 ▶)] 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 ▶) and IUANGLE (Tanaka et al., 1994 ▶).; cell refinement: RSLC-3 (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.

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

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)

	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)

Nd1—O1	2.41820 (10)
Nd1—O1i	2.52960 (10)
Fe1—O1	2.03300 (10)
Fe2—O1ii	1.87550 (10)

O1—Fe1—O1i	85.59 (1)
O1ii—Fe2—O1iii	114.47 (1)
O1ii—Fe2—O1iv	99.87 (1)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .