Y₂TeO₆ with the La₂TeO₆-type structure

Of rare-earth metal hexa­oxotellurates(VI), only the structures of formula type RE₂TeO₆ are known so far. Diyttrium(III) hexa­oxotellurate(VI), Y₂TeO₆, crystallizes isotypically with the ortho­rhom­bic La₂TeO₆-prototype structure in space group P2₁2₁2₁. Single crystals were obtained by fusing a mixture of Y₂O₃ and TeO₃ (1:1 molar ratio) in evacuated silica ampoules. The crystal structure is built up by alternating zigzag chains of edge-sharing [Y1O₇] and vertex-sharing [Y2O₇] polyhedra. Both chain types are arranged in inter­penetrating tetra­gonal rod-packings and are joined to each other by sharing common edges and vertices. The three-dimensional [Y₂O₆]^6- framework has channels along [100] in which the Te⁶⁺ cations reside, leading to discrete [TeO₆] octa­hedra.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](Y-O) = 0.004 Å
• R factor = 0.019
• wR factor = 0.045
• Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT213_ALERT_2_C Atom O5      has ADP max/min Ratio .............       3.70 oblat

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           28.25
           From the CIF: _reflns_number_total               1153
           Count of symmetry unique reflns          699
           Completeness (_total/calc)            164.95%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       454
           Fraction of Friedel pairs measured     0.649
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: COLLECT (Nonius, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97.

Diyttrium(III) hexaoxotellurate(VI)

Crystal data

Y2TeO6	F(000) = 712
Mr = 401.42	Dx = 5.664 Mg m^−3
Orthorhombic, P212121	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: P 2ac 2ab	Cell parameters from 9976 reflections
a = 5.2456 (4) Å	θ = 1.0–28.3°
b = 9.0361 (7) Å	µ = 30.55 mm^−1
c = 9.9312 (8) Å	T = 293 K
V = 470.74 (6) Å^3	Block, colourless
Z = 4	0.10 × 0.08 × 0.06 mm

Data collection

Nonius KappaCCD diffractometer	1153 independent reflections
Radiation source: fine-focus sealed tube	1144 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.088
Detector resolution: 9 pixels mm^-1	θmax = 28.3°, θmin = 4.1°
φ and ω scans	h = −6→6
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1999)	k = −12→12
Tmin = 0.043, Tmax = 0.164	l = −13→13
11534 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0126P)^2 + 2.9384P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.019	(Δ/σ)max = 0.001
wR(F^2) = 0.045	Δρmax = 0.84 e Å^−3
S = 1.05	Δρmin = −1.16 e Å^−3
1153 reflections	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
83 parameters	Extinction coefficient: 0.0103 (4)
0 restraints	Absolute structure: Flack (1983), 454 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.011 (7)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Y1	0.96365 (9)	0.78264 (5)	0.86412 (5)	0.00342 (12)
Y2	0.97989 (9)	0.89613 (5)	0.46119 (5)	0.00420 (12)
Te	0.46169 (6)	0.99489 (3)	0.64760 (3)	0.00263 (10)
O1	0.6677 (7)	0.9482 (4)	0.7982 (4)	0.0060 (7)
O2	0.6892 (7)	0.6400 (4)	0.7390 (4)	0.0069 (7)
O3	0.5869 (7)	0.8457 (4)	0.5287 (4)	0.0054 (7)
O4	0.6842 (7)	0.6398 (4)	0.3216 (4)	0.0074 (7)
O5	0.7683 (7)	0.8865 (4)	0.0697 (4)	0.0053 (7)
O6	0.7414 (7)	0.5853 (4)	0.9950 (4)	0.0053 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.0045 (2)	0.0030 (2)	0.0028 (2)	−0.00001 (16)	−0.00028 (18)	0.00021 (15)
Y2	0.0054 (2)	0.0035 (2)	0.0037 (2)	0.00025 (17)	0.00026 (17)	0.00045 (15)
Te	0.00368 (17)	0.00205 (14)	0.00216 (15)	−0.00020 (11)	−0.00021 (11)	0.00000 (11)
O1	0.0056 (18)	0.0071 (17)	0.0052 (16)	0.0040 (14)	−0.0010 (14)	0.0003 (14)
O2	0.0100 (18)	0.0042 (17)	0.0066 (17)	−0.0044 (13)	−0.0009 (14)	0.0001 (14)
O3	0.0066 (19)	0.0035 (15)	0.0060 (17)	−0.0024 (13)	0.0005 (13)	−0.0002 (14)
O4	0.0024 (18)	0.0108 (18)	0.0090 (18)	0.0023 (14)	0.0012 (14)	0.0008 (14)
O5	0.0046 (18)	0.0053 (17)	0.0058 (16)	−0.0034 (14)	0.0002 (13)	0.0027 (14)
O6	0.0065 (19)	0.0066 (18)	0.0029 (17)	0.0014 (14)	−0.0017 (14)	−0.0024 (14)

Geometric parameters (Å, º)

Y1—O1	2.253 (4)	Te—O1	1.893 (4)
Y1—O4^i	2.287 (4)	Te—O2^xi	1.901 (4)
Y1—O2	2.297 (4)	Te—O3	1.909 (4)
Y1—O5^i	2.307 (4)	Te—O4^x	1.922 (4)
Y1—O6^ii	2.346 (4)	Te—O5^v	1.938 (4)
Y1—O5^iii	2.469 (4)	Te—O6^xi	1.952 (4)
Y1—O6	2.496 (4)	Te—Y2^xii	3.2574 (6)
Y1—Te^iv	3.4281 (6)	Te—Y2^v	3.2806 (6)
Y1—Te^v	3.4815 (6)	Te—Y1^xi	3.4282 (6)
Y1—Y1^vi	3.8094 (7)	Te—Y1^vii	3.4815 (6)
Y1—Y1^ii	3.8094 (7)	O1—Y2^v	2.280 (4)
Y1—Y2^v	3.8429 (7)	O2—Te^iv	1.901 (4)
Y2—O3	2.215 (4)	O2—Y2^x	2.294 (4)
Y2—O3^i	2.258 (3)	O3—Y2^x	2.258 (3)
Y2—O1^vii	2.280 (4)	O4—Te^i	1.922 (4)
Y2—O6^viii	2.291 (4)	O4—Y1^x	2.287 (4)
Y2—O2^i	2.294 (4)	O4—Y2^x	2.431 (4)
Y2—O4^i	2.431 (4)	O5—Te^vii	1.938 (4)
Y2—O5^v	2.591 (4)	O5—Y1^x	2.307 (4)
Y2—Te^ix	3.2574 (6)	O5—Y1^xiii	2.469 (4)
Y2—Te^vii	3.2807 (6)	O5—Y2^vii	2.591 (4)
Y2—Te	3.4077 (6)	O6—Te^iv	1.952 (4)
Y2—Y2^x	3.8010 (7)	O6—Y2^xiv	2.291 (4)
Y2—Y2^i	3.8010 (7)	O6—Y1^vi	2.346 (4)
O1—Y1—O4^i	84.89 (13)	O3—Y2—Te	31.47 (9)
O1—Y1—O2	77.49 (14)	O3^i—Y2—Te	115.31 (10)
O4^i—Y1—O2	93.01 (14)	O1^vii—Y2—Te	87.32 (10)
O1—Y1—O5^i	179.62 (15)	O6^viii—Y2—Te	102.16 (10)
O4^i—Y1—O5^i	94.73 (14)	O2^i—Y2—Te	152.84 (10)
O2—Y1—O5^i	102.51 (14)	O4^i—Y2—Te	84.52 (9)
O1—Y1—O6^ii	105.27 (14)	O5^v—Y2—Te	34.39 (8)
O4^i—Y1—O6^ii	90.62 (13)	Te^ix—Y2—Te	103.792 (15)
O2—Y1—O6^ii	175.63 (13)	Te^vii—Y2—Te	120.773 (15)
O5^i—Y1—O6^ii	74.75 (13)	O3—Y2—Y2^x	32.17 (9)
O1—Y1—O5^iii	72.65 (13)	O3^i—Y2—Y2^x	59.35 (10)
O4^i—Y1—O5^iii	139.47 (13)	O1^vii—Y2—Y2^x	109.78 (10)
O2—Y1—O5^iii	113.60 (14)	O6^viii—Y2—Y2^x	156.97 (9)
O5^i—Y1—O5^iii	107.67 (9)	O2^i—Y2—Y2^x	114.02 (10)
O6^ii—Y1—O5^iii	64.63 (12)	O4^i—Y2—Y2^x	91.79 (9)
O1—Y1—O6	107.68 (14)	O5^v—Y2—Y2^x	95.49 (8)
O4^i—Y1—O6	151.07 (13)	Te^ix—Y2—Y2^x	127.62 (2)
O2—Y1—O6	65.69 (13)	Te^vii—Y2—Y2^x	117.746 (18)
O5^i—Y1—O6	72.65 (13)	Te—Y2—Y2^x	61.403 (10)
O6^ii—Y1—O6	110.06 (8)	O3—Y2—Y2^i	115.96 (9)
O5^iii—Y1—O6	69.33 (12)	O3^i—Y2—Y2^i	31.48 (10)
O1—Y1—Te^iv	92.59 (10)	O1^vii—Y2—Y2^i	143.80 (10)
O4^i—Y1—Te^iv	122.29 (10)	O6^viii—Y2—Y2^i	92.26 (10)
O2—Y1—Te^iv	31.61 (10)	O2^i—Y2—Y2^i	75.32 (9)
O5^i—Y1—Te^iv	87.59 (9)	O4^i—Y2—Y2^i	54.75 (9)
O6^ii—Y1—Te^iv	144.12 (9)	O5^v—Y2—Y2^i	142.10 (9)
O5^iii—Y1—Te^iv	92.65 (9)	Te^ix—Y2—Y2^i	62.595 (11)
O6—Y1—Te^iv	34.08 (8)	Te^vii—Y2—Y2^i	109.671 (17)
O1—Y1—Te^v	85.93 (10)	Te—Y2—Y2^i	128.48 (2)
O4^i—Y1—Te^v	114.73 (10)	Y2^x—Y2—Y2^i	87.264 (19)
O2—Y1—Te^v	146.29 (10)	O1—Te—O2^xi	85.60 (16)
O5^i—Y1—Te^v	94.25 (10)	O1—Te—O3	97.75 (16)
O6^ii—Y1—Te^v	32.24 (9)	O2^xi—Te—O3	175.50 (17)
O5^iii—Y1—Te^v	32.73 (9)	O1—Te—O4^x	99.51 (16)
O6—Y1—Te^v	92.51 (8)	O2^xi—Te—O4^x	91.56 (17)
Te^iv—Y1—Te^v	122.591 (16)	O3—Te—O4^x	84.94 (16)
O1—Y1—Y1^vi	80.45 (10)	O1—Te—O5^v	91.25 (17)
O4^i—Y1—Y1^vi	165.25 (10)	O2^xi—Te—O5^v	99.18 (17)
O2—Y1—Y1^vi	82.24 (10)	O3—Te—O5^v	83.80 (16)
O5^i—Y1—Y1^vi	99.92 (10)	O4^x—Te—O5^v	165.37 (16)
O6^ii—Y1—Y1^vi	94.81 (9)	O1—Te—O6^xi	168.10 (16)
O5^iii—Y1—Y1^vi	35.65 (9)	O2^xi—Te—O6^xi	85.08 (16)
O6—Y1—Y1^vi	36.74 (8)	O3—Te—O6^xi	91.97 (16)
Te^iv—Y1—Y1^vi	57.215 (10)	O4^x—Te—O6^xi	88.13 (16)
Te^v—Y1—Y1^vi	66.042 (16)	O5^v—Te—O6^xi	82.96 (16)
O1—Y1—Y1^ii	141.54 (10)	O1—Te—Y2^xii	146.19 (12)
O4^i—Y1—Y1^ii	105.70 (10)	O2^xi—Te—Y2^xii	101.69 (12)
O2—Y1—Y1^ii	136.71 (10)	O3—Te—Y2^xii	73.86 (12)
O5^i—Y1—Y1^ii	38.60 (10)	O4^x—Te—Y2^xii	47.89 (11)
O6^ii—Y1—Y1^ii	39.53 (9)	O5^v—Te—Y2^xii	119.45 (12)
O5^iii—Y1—Y1^ii	76.05 (9)	O3—Te—Y2^v	140.10 (11)
O6—Y1—Y1^ii	80.91 (9)	O4^x—Te—Y2^v	96.30 (11)
Te^iv—Y1—Y1^ii	110.776 (19)	O5^v—Te—Y2^v	98.33 (11)
Te^v—Y1—Y1^ii	55.876 (14)	O6^xi—Te—Y2^v	127.91 (11)
Y1^vi—Y1—Y1^ii	87.02 (2)	Y2^xii—Te—Y2^v	133.965 (13)
O1—Y1—Y2^v	32.24 (10)	O1—Te—Y2	85.16 (12)
O4^i—Y1—Y2^v	106.09 (10)	O2^xi—Te—Y2	146.57 (13)
O2—Y1—Y2^v	100.37 (10)	O4^x—Te—Y2	121.65 (12)
O5^i—Y1—Y2^v	148.02 (10)	O5^v—Te—Y2	49.06 (11)
O6^ii—Y1—Y2^v	80.92 (9)	O6^xi—Te—Y2	98.66 (11)
O5^iii—Y1—Y2^v	41.78 (9)	Y2^xii—Te—Y2	103.792 (15)
O6—Y1—Y2^v	97.25 (9)	Y2^v—Te—Y2	121.319 (12)
Te^iv—Y1—Y2^v	100.800 (17)	O1—Te—Y1^xi	124.57 (11)
Te^v—Y1—Y2^v	55.187 (11)	O3—Te—Y1^xi	137.62 (11)
Y1^vi—Y1—Y2^v	61.470 (12)	O4^x—Te—Y1^xi	89.59 (12)
Y1^ii—Y1—Y2^v	110.858 (19)	O5^v—Te—Y1^xi	92.45 (11)
O3—Y2—O3^i	91.08 (10)	Y2^xii—Te—Y1^xi	71.551 (13)
O3—Y2—O1^vii	91.49 (14)	Y2^v—Te—Y1^xi	82.261 (13)
O3^i—Y2—O1^vii	135.49 (13)	Y2—Te—Y1^xi	134.374 (14)
O3—Y2—O6^viii	133.63 (14)	O1—Te—Y1^vii	134.72 (12)
O3^i—Y2—O6^viii	123.70 (14)	O2^xi—Te—Y1^vii	97.34 (11)
O1^vii—Y2—O6^viii	83.74 (13)	O3—Te—Y1^vii	82.46 (11)
O3—Y2—O2^i	132.72 (14)	O4^x—Te—Y1^vii	125.43 (11)
O3^i—Y2—O2^i	77.40 (13)	Y2^xii—Te—Y1^vii	77.636 (14)
O1^vii—Y2—O2^i	68.61 (13)	Y2^v—Te—Y1^vii	125.721 (15)
O6^viii—Y2—O2^i	88.00 (14)	Y2—Te—Y1^vii	67.800 (13)
O3—Y2—O4^i	96.55 (13)	Y1^xi—Te—Y1^vii	66.910 (11)
O3^i—Y2—O4^i	73.83 (13)	Te—O1—Y1	140.4 (2)
O1^vii—Y2—O4^i	149.57 (13)	Te—O1—Y2^v	103.27 (16)
O6^viii—Y2—O4^i	69.51 (13)	Y1—O1—Y2^v	115.94 (17)
O2^i—Y2—O4^i	122.62 (13)	Te^iv—O2—Y2^x	102.47 (16)
O3—Y2—O5^v	64.06 (12)	Te^iv—O2—Y1	109.10 (17)
O3^i—Y2—O5^v	147.13 (13)	Y2^x—O2—Y1	148.04 (18)
O1^vii—Y2—O5^v	69.92 (14)	Te—O3—Y2	111.24 (16)
O6^viii—Y2—O5^v	71.11 (13)	Te—O3—Y2^x	124.77 (18)
O2^i—Y2—O5^v	135.12 (13)	Y2—O3—Y2^x	116.35 (16)
O4^i—Y2—O5^v	87.35 (13)	Te^i—O4—Y1^x	134.87 (19)
O3—Y2—Te^ix	127.33 (9)	Te^i—O4—Y2^x	96.19 (15)
O3^i—Y2—Te^ix	92.69 (10)	Y1^x—O4—Y2^x	122.26 (16)
O1^vii—Y2—Te^ix	119.85 (10)	Te^vii—O5—Y1^x	139.4 (2)
O6^viii—Y2—Te^ix	36.16 (9)	Te^vii—O5—Y1^xiii	103.71 (15)
O2^i—Y2—Te^ix	99.21 (10)	Y1^x—O5—Y1^xiii	105.75 (15)
O4^i—Y2—Te^ix	35.92 (9)	Te^vii—O5—Y2^vii	96.55 (15)
O5^v—Y2—Te^ix	86.90 (8)	Y1^x—O5—Y2^vii	105.83 (13)
O3—Y2—Te^vii	115.85 (10)	Y1^xiii—O5—Y2^vii	98.80 (13)
O3^i—Y2—Te^vii	108.02 (9)	Te^iv—O6—Y2^xiv	100.01 (15)
O1^vii—Y2—Te^vii	34.17 (10)	Te^iv—O6—Y1^vi	107.87 (17)
O6^viii—Y2—Te^vii	84.06 (9)	Y2^xiv—O6—Y1^vi	131.51 (16)
O2^i—Y2—Te^vii	34.46 (9)	Te^iv—O6—Y1	100.13 (15)
O4^i—Y2—Te^vii	147.30 (9)	Y2^xiv—O6—Y1	109.49 (15)
O5^v—Y2—Te^vii	102.36 (9)	Y1^vi—O6—Y1	103.72 (14)
Te^ix—Y2—Te^vii	112.630 (15)

Symmetry codes: (i) x+1/2, −y+3/2, −z+1; (ii) x+1/2, −y+3/2, −z+2; (iii) x, y, z+1; (iv) −x+1, y−1/2, −z+3/2; (v) −x+3/2, −y+2, z+1/2; (vi) x−1/2, −y+3/2, −z+2; (vii) −x+3/2, −y+2, z−1/2; (viii) −x+2, y+1/2, −z+3/2; (ix) x+1, y, z; (x) x−1/2, −y+3/2, −z+1; (xi) −x+1, y+1/2, −z+3/2; (xii) x−1, y, z; (xiii) x, y, z−1; (xiv) −x+2, y−1/2, −z+3/2.