Mn₃TeO₆

Single crystals of trimanganese(II) hexa­oxotellurate(VI), Mn₃TeO₆, were grown by chemical transport reactions. Its structure is isotypic with Mg₃TeO₆ and can be derived from close packing of strongly distorted hexa­gonal oxygen layers parallel to (001), with Mn and two distinct Te atoms in the octa­hedral inter­stices. The TeO₆ octa­hedra are very regular, with symmetry, whereas the MnO₆ octa­hedra are considerably distorted.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](n-O) = 0.002 Å
• R factor = 0.014
• wR factor = 0.035
• Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found





Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            amber
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.99

Alert level G
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
   3 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: coordinates taken from an isotypic compound; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 2004); software used to prepare material for publication: SHELXL97.

Trimanganese(II) hexaoxotellurate(VI)

Crystal data

Mn3TeO6	Dx = 5.325 Mg m^−3
Mr = 388.42	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3	Cell parameters from 2116 reflections
Hall symbol: -R 3	θ = 4.6–32.0°
a = 8.8673 (10) Å	µ = 13.55 mm^−1
c = 10.6729 (12) Å	T = 293 K
V = 726.77 (14) Å^3	Plate, amber
Z = 6	0.09 × 0.06 × 0.02 mm
F(000) = 1050

Data collection

Bruker SMART APEX CCD diffractometer	558 independent reflections
Radiation source: fine-focus sealed tube	541 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
ω scans	θmax = 32.0°, θmin = 3.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 2002)	h = −13→12
Tmin = 0.375, Tmax = 0.773	k = −13→13
3003 measured reflections	l = −15→15

Refinement

Refinement on F^2	Primary atom site location: isomorphous structure methods
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0163P)^2 + 0.5015P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.014	(Δ/σ)max = 0.001
wR(F^2) = 0.035	Δρmax = 0.59 e Å^−3
S = 1.18	Δρmin = −1.06 e Å^−3
558 reflections	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
33 parameters	Extinction coefficient: 0.0116 (3)
0 restraints

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
Mn	0.03839 (3)	0.26425 (3)	0.21297 (2)	0.00751 (9)
Te1	0.0000	0.0000	0.5000	0.00487 (9)
Te2	0.0000	0.0000	0.0000	0.00474 (9)
O1	0.03069 (16)	0.19625 (17)	0.40283 (12)	0.0089 (2)
O2	0.18277 (17)	0.15620 (16)	0.11053 (12)	0.0079 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn	0.00712 (13)	0.00795 (13)	0.00764 (14)	0.00390 (10)	−0.00030 (8)	−0.00079 (8)
Te1	0.00479 (10)	0.00479 (10)	0.00502 (13)	0.00240 (5)	0.000	0.000
Te2	0.00470 (10)	0.00470 (10)	0.00483 (13)	0.00235 (5)	0.000	0.000
O1	0.0108 (6)	0.0078 (5)	0.0079 (6)	0.0045 (4)	−0.0003 (5)	0.0020 (4)
O2	0.0068 (5)	0.0070 (5)	0.0085 (6)	0.0024 (5)	−0.0020 (4)	−0.0014 (4)

Geometric parameters (Å, º)

Mn—O1	2.1055 (14)	Te1—Mn^ii	3.2380 (4)
Mn—O2^i	2.1275 (13)	Te1—Mn^xiii	3.2381 (4)
Mn—O1^ii	2.2009 (13)	Te1—Mn^xiv	3.2381 (4)
Mn—O2^iii	2.2311 (12)	Te2—O2	1.9214 (12)
Mn—O2	2.2313 (13)	Te2—O2^xv	1.9214 (12)
Mn—O1^iv	2.3841 (13)	Te2—O2^vii	1.9214 (12)
Mn—Te2	3.1584 (4)	Te2—O2^xvi	1.9214 (12)
Mn—Te1^v	3.2380 (4)	Te2—O2^xvii	1.9214 (12)
Mn—Mn^ii	3.2388 (6)	Te2—O2^iii	1.9214 (12)
Te1—O1^vi	1.9247 (13)	Te2—Mn^xv	3.1584 (4)
Te1—O1^iii	1.9247 (13)	Te2—Mn^vii	3.1584 (4)
Te1—O1^vii	1.9247 (13)	Te2—Mn^xvi	3.1584 (4)
Te1—O1	1.9247 (13)	Te2—Mn^xvii	3.1584 (4)
Te1—O1^viii	1.9247 (13)	Te2—Mn^iii	3.1584 (4)
Te1—O1^ix	1.9247 (13)	O1—Mn^ii	2.2009 (13)
Te1—Mn^x	3.2380 (4)	O1—Mn^xiii	2.3841 (13)
Te1—Mn^xi	3.2380 (4)	O2—Mn^xviii	2.1274 (13)
Te1—Mn^xii	3.2380 (4)	O2—Mn^vii	2.2311 (12)
O1—Mn—O2^i	95.73 (5)	O1^viii—Te1—O1^ix	93.70 (5)
O1—Mn—O1^ii	82.48 (5)	O2—Te2—O2^xv	180.00 (6)
O2^i—Mn—O1^ii	121.22 (5)	O2—Te2—O2^vii	86.25 (6)
O1—Mn—O2^iii	107.58 (5)	O2^xv—Te2—O2^vii	93.75 (6)
O2^i—Mn—O2^iii	81.52 (5)	O2—Te2—O2^xvi	93.75 (6)
O1^ii—Mn—O2^iii	154.80 (5)	O2^xv—Te2—O2^xvi	86.25 (6)
O1—Mn—O2	106.98 (5)	O2^vii—Te2—O2^xvi	180.00 (9)
O2^i—Mn—O2	149.25 (3)	O2—Te2—O2^xvii	93.75 (6)
O1^ii—Mn—O2	82.90 (5)	O2^xv—Te2—O2^xvii	86.25 (6)
O2^iii—Mn—O2	72.13 (7)	O2^vii—Te2—O2^xvii	93.75 (6)
O1—Mn—O1^iv	144.64 (5)	O2^xvi—Te2—O2^xvii	86.25 (6)
O2^i—Mn—O1^iv	80.92 (4)	O2—Te2—O2^iii	86.25 (6)
O1^ii—Mn—O1^iv	69.96 (6)	O2^xv—Te2—O2^iii	93.75 (6)
O2^iii—Mn—O1^iv	106.70 (4)	O2^vii—Te2—O2^iii	86.25 (6)
O2—Mn—O1^iv	91.54 (5)	O2^xvi—Te2—O2^iii	93.75 (6)
O1^vi—Te1—O1^iii	180.0	O2^xvii—Te2—O2^iii	180.00 (8)
O1^vi—Te1—O1^vii	86.30 (5)	Te1—O1—Mn	138.35 (7)
O1^iii—Te1—O1^vii	93.70 (5)	Te1—O1—Mn^ii	103.21 (6)
O1^vi—Te1—O1	86.30 (5)	Mn—O1—Mn^ii	97.52 (5)
O1^iii—Te1—O1	93.70 (5)	Te1—O1—Mn^xiii	96.86 (5)
O1^vii—Te1—O1	93.70 (5)	Mn—O1—Mn^xiii	117.52 (6)
O1^vi—Te1—O1^viii	93.70 (5)	Mn^ii—O1—Mn^xiii	93.77 (5)
O1^iii—Te1—O1^viii	86.30 (5)	Te2—O2—Mn^xviii	144.93 (7)
O1^vii—Te1—O1^viii	86.30 (5)	Te2—O2—Mn^vii	98.76 (5)
O1—Te1—O1^viii	180.00 (5)	Mn^xviii—O2—Mn^vii	98.48 (5)
O1^vi—Te1—O1^ix	93.70 (5)	Te2—O2—Mn	98.75 (5)
O1^iii—Te1—O1^ix	86.30 (5)	Mn^xviii—O2—Mn	100.39 (5)
O1^vii—Te1—O1^ix	180.00 (7)	Mn^vii—O2—Mn	116.67 (6)
O1—Te1—O1^ix	86.30 (5)

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