Manganese tellurite, β-MnTe₂O₅

Hydro­thermally prepared β-MnTe₂O₅ is isostructural with MgTe₂O₅. It contains infinite layers of corner-sharing TeO₃₊₁ groups propagating in the ac plane. Infinite chains of edge-sharing MnO₆ octahedra [d_av(Mn—O) = 2.186 (2) Å] running along [001] link the Te/O layers into a continuous structure. Mn and one O atom have site symmetry 2. β-MnTe₂O₅ complements the known denningite-type phase α-MnTe₂O₅.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](Mn-O) = 0.002 Å
• R factor = 0.019
• wR factor = 0.045
• Data-to-parameter ratio = 22.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



CHEMW_01  Alert A The ratio of given/expected molecular weight as calculated
          from the _chemical_formula_sum lies outside
          the range 0.90 <> 1.10
          Calculated formula weight =   390.1350
          Formula weight given      =   195.0700

DENSD_01  Alert A The ratio of the submitted crystal density and that
          calculated from the formula is outside the range 0.90 <> 1.10
          Crystal density given    =      5.259
          Calculated crystal density =      2.629

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced
          by the scaled T values. Since the ratio of scaled T's is
          identical to the ratio of reported T values, the scaling does
          not imply a change to the absorption corrections used in the
          study.
          Ratio of Tmax expected/reported      0.528
          Tmax scaled      0.119 Tmin scaled      0.111

CHEMW_03
         From the CIF: _cell_formula_units_Z                    4
         From the CIF: _chemical_formula_weight           195.07
         TEST: Calculate formula weight from _atom_site_*
         atom     mass    num     sum
         O        16.00    5.00   79.99
         Mn       54.94    1.00   54.94
         Te      127.60    2.00  255.20
         Calculated formula weight              390.13
          ALERT: The ratio of given/expected molecular weight as calculated
          from the _atom_site* data lies outside
          the range 0.90 <> 1.10


 2 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 0 Alert Level C = Please check

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Computing details

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and ATOMS (Shape Software, 1999); software used to prepare material for publication: SHELXL97.

(I)

Crystal data

MnTe2O5	F(000) = 676
Mr = 195.07	Dx = 5.259 Mg m^−3
Orthorhombic, Pbcn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2ab	Cell parameters from 3337 reflections
a = 7.3114 (4) Å	θ = 3.3–32.5°
b = 10.9216 (6) Å	µ = 14.21 mm^−1
c = 6.1711 (3) Å	T = 293 K
V = 492.78 (5) Å^3	Cube, pink
Z = 4	0.16 × 0.15 × 0.15 mm

Data collection

Bruker SMART1000 CCD diffractometer	890 independent reflections
Radiation source: fine-focus sealed tube	863 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.025
ω scans	θmax = 32.5°, θmin = 3.4°
Absorption correction: multi-scan (SADABS; Bruker, 1999)	h = −11→7
Tmin = 0.210, Tmax = 0.225	k = −16→13
3493 measured reflections	l = −9→6

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.019	w = 1/[σ^2(Fo^2) + (0.021P)^2 + 0.806P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.045	(Δ/σ)max < 0.001
S = 1.20	Δρmax = 1.04 e Å^−3
890 reflections	Δρmin = −0.72 e Å^−3
39 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0104 (4)

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
Mn1	0.0000	0.05618 (5)	0.2500	0.00986 (12)
Te1	0.13033 (2)	0.344431 (15)	0.48324 (3)	0.00899 (8)
O1	0.0000	0.4350 (3)	0.2500	0.0179 (5)
O2	0.1943 (3)	0.21037 (17)	0.3152 (3)	0.0158 (4)
O3	0.3439 (3)	0.43404 (19)	0.4521 (3)	0.0136 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0106 (2)	0.0092 (2)	0.0097 (2)	0.000	0.00179 (18)	0.000
Te1	0.00758 (10)	0.00798 (11)	0.01142 (11)	−0.00053 (4)	−0.00007 (4)	−0.00102 (4)
O1	0.0191 (12)	0.0115 (11)	0.0232 (14)	0.000	−0.0124 (11)	0.000
O2	0.0163 (8)	0.0117 (7)	0.0193 (9)	−0.0020 (7)	0.0020 (7)	−0.0064 (7)
O3	0.0116 (8)	0.0156 (9)	0.0136 (8)	−0.0069 (7)	−0.0025 (7)	0.0032 (7)

Geometric parameters (Å, º)

Mn1—O3^i	2.154 (2)	Mn1—O2^v	2.2394 (19)
Mn1—O3^ii	2.154 (2)	Te1—O3	1.8529 (19)
Mn1—O3^iii	2.166 (2)	Te1—O2	1.8543 (19)
Mn1—O3^iv	2.166 (2)	Te1—O1	1.9895 (14)
Mn1—O2	2.2394 (19)	Te1—O2^vi	2.490 (2)
O3^i—Mn1—O3^ii	103.45 (12)	O2—Mn1—O2^v	82.48 (10)
O3^i—Mn1—O3^iii	104.06 (8)	O3—Te1—O2	98.43 (9)
O3^ii—Mn1—O3^iii	79.52 (8)	O3—Te1—O1	93.79 (8)
O3^i—Mn1—O3^iv	79.52 (8)	O2—Te1—O1	96.24 (9)
O3^ii—Mn1—O3^iv	104.06 (8)	O3—Te1—O2^vi	77.18 (8)
O3^iii—Mn1—O3^iv	174.35 (11)	O2—Te1—O2^vi	98.08 (4)
O3^i—Mn1—O2	154.94 (8)	O1—Te1—O2^vi	164.04 (8)
O3^ii—Mn1—O2	91.47 (8)	Te1^v—O1—Te1	120.37 (14)
O3^iii—Mn1—O2	98.32 (8)	Te1—O2—Mn1	122.30 (10)
O3^iv—Mn1—O2	77.36 (7)	Te1—O2—Te1^iv	141.25 (10)
O3^i—Mn1—O2^v	91.47 (8)	Mn1—O2—Te1^iv	89.90 (6)
O3^ii—Mn1—O2^v	154.94 (8)	Te1—O3—Mn1^vii	146.49 (11)
O3^iii—Mn1—O2^v	77.36 (7)	Te1—O3—Mn1^vi	112.46 (10)
O3^iv—Mn1—O2^v	98.32 (8)	Mn1^vii—O3—Mn1^vi	100.48 (8)

Symmetry codes: (i) x−1/2, y−1/2, −z+1/2; (ii) −x+1/2, y−1/2, z; (iii) x−1/2, −y+1/2, −z+1; (iv) −x+1/2, −y+1/2, z−1/2; (v) −x, y, −z+1/2; (vi) −x+1/2, −y+1/2, z+1/2; (vii) x+1/2, y+1/2, −z+1/2.