NaFe(TeO(3))(2).

The hydro-thermally prepared title compound, sodium iron(III) bis-[trioxotellurate(IV)], is isotypic with its Ga(III) analogue and consists of corrugated layers with an overall composition of [FeTe(2)O(6)](-) together with Na(+) cations. The layers extend parallel to (001) and are made up of [Fe(2)O(10)] edge-shared octa-hedral dimers and TeO(3) trigonal pyramids sharing vertices. The Na(+) cations are located in the cavities of this arrangement and link adjacent [FeTe(2)O(6)](-) layers via distorted [NaO(8)] polyhedra.

Related literature

For the isotypic structure NaGa(TeO3)2, see: Miletich & Pertlik (1998 ▶). For related structures, see: Weil (2005 ▶, 2007 ▶); Weil & Stöger (2007 ▶). For a review on the crystal chemistry of tellurate(IV) oxocompounds, see: Dolgikh (1991 ▶).

Experimental

Crystal data

NaFe(TeO3)2

M = 430.04

Orthorhombic,

a = 7.8530 (15) Å

b = 10.448 (2) Å

c = 13.438 (3) Å

V = 1102.5 (4) Å3

Z = 8

Mo Kα radiation

μ = 13.15 mm−1

T = 293 (2) K

0.08 × 0.02 × 0.01 mm

Data collection

Bruker SMART APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2002 ▶) T min = 0.405, T max = 0.858

11127 measured reflections

1598 independent reflections

1329 reflections with I > 2σ(I)

R int = 0.053

Refinement

R[F 2 > 2σ(F 2)] = 0.027

wR(F 2) = 0.061

S = 1.03

1598 reflections

91 parameters

Δρmax = 1.77 e Å−3

Δρmin = −0.96 e Å−3

Data collection: SMART (Bruker, 2002 ▶); cell refinement: SAINT (Bruker, 2002 ▶); data reduction: SAINT; method used to solve structure: coordinates taken from an isotypic structure; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997 ▶); molecular graphics: ATOMS (Dowty, 2006 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536807065403/hb2673sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536807065403/hb2673Isup2.hkl

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

NaFe(TeO3)2	F000 = 1512
Mr = 430.04	Dx = 5.182 Mg m−3
Orthorhombic, Pcab	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2bc 2ac	Cell parameters from 2569 reflections
a = 7.8530 (15) Å	θ = 3.0–30.0º
b = 10.448 (2) Å	µ = 13.15 mm−1
c = 13.438 (3) Å	T = 293 (2) K
V = 1102.5 (4) Å3	Prism, colourless
Z = 8	0.08 × 0.02 × 0.01 mm

Bruker SMART APEX CCD diffractometer	1598 independent reflections
Radiation source: fine-focus sealed tube	1329 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.053
T = 293(2) K	θmax = 30.0º
ω scans	θmin = 3.0º
Absorption correction: multi-scan(SADABS; Bruker, 2002)	h = −11→9
Tmin = 0.405, Tmax = 0.858	k = −14→14
11127 measured reflections	l = −18→18

Refinement on F2	Primary atom site location: isomorphous structure methods
Least-squares matrix: full	w = 1/[σ2(Fo2) + (0.0323P)2] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.027	(Δ/σ)max < 0.001
wR(F2) = 0.061	Δρmax = 1.77 e Å−3
S = 1.03	Δρmin = −0.96 e Å−3
1598 reflections	Extinction correction: none
91 parameters

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.

	x	y	z	Uiso*/Ueq
Te1	0.54652 (4)	0.28714 (3)	0.42454 (2)	0.00780 (9)
Te2	0.08184 (4)	0.00810 (3)	0.76667 (2)	0.00932 (9)
Fe	0.30472 (10)	0.49980 (6)	−0.02064 (5)	0.00866 (15)
Na	0.8320 (3)	0.2417 (2)	0.64216 (19)	0.0254 (6)
O1	0.3210 (4)	0.3435 (3)	0.4480 (3)	0.0122 (7)
O2	0.4293 (5)	0.1849 (4)	0.2665 (3)	0.0169 (8)
O3	0.3696 (4)	0.1292 (3)	0.0402 (3)	0.0106 (7)
O4	0.4983 (4)	0.1292 (3)	0.4888 (3)	0.0104 (7)
O5	0.3769 (5)	0.0296 (3)	0.6643 (3)	0.0107 (7)
O6	0.2625 (5)	0.4796 (3)	0.1281 (3)	0.0119 (7)

	U11	U22	U33	U12	U13	U23
Te1	0.00751 (16)	0.00640 (14)	0.00950 (15)	−0.00033 (11)	0.00003 (11)	0.00063 (11)
Te2	0.00962 (16)	0.00905 (15)	0.00928 (16)	0.00021 (11)	0.00013 (11)	−0.00144 (11)
Fe	0.0085 (3)	0.0069 (3)	0.0106 (4)	0.0000 (3)	−0.0002 (3)	−0.0005 (2)
Na	0.0326 (15)	0.0142 (11)	0.0294 (13)	−0.0056 (10)	−0.0082 (11)	0.0034 (10)
O1	0.0065 (17)	0.0113 (16)	0.0188 (19)	0.0005 (14)	0.0010 (14)	−0.0019 (14)
O2	0.022 (2)	0.0110 (17)	0.0175 (19)	−0.0020 (15)	−0.0020 (16)	0.0000 (14)
O3	0.0087 (17)	0.0094 (16)	0.0138 (17)	−0.0030 (14)	−0.0017 (14)	0.0023 (13)
O4	0.0074 (17)	0.0085 (16)	0.0152 (17)	0.0012 (13)	−0.0020 (13)	0.0028 (13)
O5	0.0096 (17)	0.0156 (17)	0.0071 (17)	0.0007 (14)	−0.0014 (13)	−0.0017 (14)
O6	0.0119 (18)	0.0154 (17)	0.0084 (17)	−0.0003 (14)	0.0003 (14)	−0.0006 (13)

Na—O5i	2.434 (4)	Fe—O5vi	2.036 (3)
Na—O6ii	2.436 (4)	Fe—O6	2.037 (4)
Na—O3ii	2.491 (4)	Fe—O4vii	2.055 (4)
Na—O2iii	2.581 (5)	Fe—O4vi	2.078 (4)
Na—O2ii	2.755 (5)	Te1—O1	1.893 (4)
Na—O1i	2.758 (4)	Te1—O3ii	1.901 (4)
Na—O4i	2.788 (4)	Te1—O4	1.901 (4)
Na—O3iii	2.958 (4)	Te2—O2viii	1.849 (4)
Fe—O3iv	1.942 (4)	Te2—O6ix	1.892 (4)
Fe—O1v	1.955 (4)	Te2—O5x	1.899 (4)
O1—Te1—O3ii	92.59 (15)	O6ii—Na—O4i	123.02 (15)
O1—Te1—O4	90.44 (15)	O3ii—Na—O4i	68.23 (12)
O3ii—Te1—O4	95.54 (16)	O2iii—Na—O4i	104.45 (14)
O2viii—Te2—O6ix	100.85 (16)	O2ii—Na—O4i	131.48 (14)
O2viii—Te2—O5x	99.64 (16)	O1i—Na—O4i	58.10 (12)
O6ix—Te2—O5x	98.64 (16)	O5i—Na—O3iii	109.39 (14)
O3iv—Fe—O1v	101.34 (15)	O6ii—Na—O3iii	80.11 (13)
O3iv—Fe—O5vi	87.79 (15)	O3ii—Na—O3iii	117.64 (17)
O1v—Fe—O5vi	93.64 (15)	O2iii—Na—O3iii	68.48 (13)
O3iv—Fe—O6	95.17 (15)	O2ii—Na—O3iii	168.98 (14)
O1v—Fe—O6	92.48 (15)	O1i—Na—O3iii	57.21 (11)
O5vi—Fe—O6	172.55 (15)	O4i—Na—O3iii	58.59 (11)
O3iv—Fe—O4vii	174.47 (15)	Te1—O1—Feviii	140.2 (2)
O1v—Fe—O4vii	81.12 (15)	Te1—O1—Naxi	91.60 (15)
O5vi—Fe—O4vii	87.11 (14)	Feviii—O1—Naxi	94.66 (14)
O6—Fe—O4vii	89.65 (14)	Te2v—O2—Naxii	105.36 (18)
O3iv—Fe—O4vi	95.20 (15)	Te2v—O2—Navii	104.09 (17)
O1v—Fe—O4vi	163.16 (15)	Naxii—O2—Navii	94.82 (15)
O5vi—Fe—O4vi	83.80 (14)	Te1vii—O3—Fexiii	116.98 (18)
O6—Fe—O4vi	89.11 (14)	Te1vii—O3—Navii	114.90 (17)
O4vii—Fe—O4vi	82.13 (15)	Fexiii—O3—Navii	90.19 (14)
O5i—Na—O6ii	170.30 (17)	Te1vii—O3—Naxii	85.51 (13)
O5i—Na—O3ii	68.14 (13)	Fexiii—O3—Naxii	153.87 (17)
O6ii—Na—O3ii	106.13 (15)	Navii—O3—Naxii	91.93 (13)
O5i—Na—O2iii	92.37 (15)	Te1—O4—Feii	113.01 (17)
O6ii—Na—O2iii	93.05 (14)	Te1—O4—Fexiv	143.49 (19)
O3ii—Na—O2iii	160.49 (15)	Feii—O4—Fexiv	97.87 (15)
O5i—Na—O2ii	76.12 (14)	Te1—O4—Naxi	90.52 (14)
O6ii—Na—O2ii	94.86 (14)	Feii—O4—Naxi	135.71 (17)
O3ii—Na—O2ii	73.11 (14)	Fexiv—O4—Naxi	79.65 (12)
O2iii—Na—O2ii	102.25 (16)	Te2xv—O5—Fexiv	131.84 (19)
O5i—Na—O1i	115.91 (14)	Te2xv—O5—Naxi	112.72 (17)
O6ii—Na—O1i	67.10 (12)	Fexiv—O5—Naxi	89.63 (14)
O3ii—Na—O1i	68.55 (13)	Te2xvi—O6—Fe	127.7 (2)
O2iii—Na—O1i	124.14 (15)	Te2xvi—O6—Navii	106.73 (16)
O2ii—Na—O1i	129.82 (15)	Fe—O6—Navii	102.93 (15)
O5i—Na—O4i	63.09 (12)

Table 1

Selected bond lengths (Å)

Na—O5i	2.434 (4)
Na—O6ii	2.436 (4)
Na—O3ii	2.491 (4)
Na—O2iii	2.581 (5)
Na—O2ii	2.755 (5)
Na—O1i	2.758 (4)
Na—O4i	2.788 (4)
Na—O3iii	2.958 (4)
Fe—O3iv	1.942 (4)
Fe—O1v	1.955 (4)
Fe—O5vi	2.036 (3)
Fe—O6	2.037 (4)
Fe—O4vii	2.055 (4)
Fe—O4vi	2.078 (4)
Te1—O1	1.893 (4)
Te1—O3ii	1.901 (4)
Te1—O4	1.901 (4)
Te2—O2viii	1.849 (4)
Te2—O6ix	1.892 (4)
Te2—O5x	1.899 (4)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) ; (viii) ; (ix) ; (x) .