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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 [dav(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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802010231/br6054sup1.cif
Contains datablocks mto, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802010231/br6054Isup2.hkl
Contains datablock I

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


Red Alert 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

Computing details top

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) top
Crystal data top
MnTe2O5F(000) = 676
Mr = 195.07Dx = 5.259 Mg m3
Orthorhombic, PbcnMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2abCell parameters from 3337 reflections
a = 7.3114 (4) Åθ = 3.3–32.5°
b = 10.9216 (6) ŵ = 14.21 mm1
c = 6.1711 (3) ÅT = 293 K
V = 492.78 (5) Å3Cube, pink
Z = 40.16 × 0.15 × 0.15 mm
Data collection top
Bruker SMART1000 CCD
diffractometer
890 independent reflections
Radiation source: fine-focus sealed tube863 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
ω scansθmax = 32.5°, θmin = 3.4°
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
h = 117
Tmin = 0.210, Tmax = 0.225k = 1613
3493 measured reflectionsl = 96
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.019 w = 1/[σ2(Fo2) + (0.021P)2 + 0.806P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.045(Δ/σ)max < 0.001
S = 1.20Δρmax = 1.04 e Å3
890 reflectionsΔρmin = 0.72 e Å3
39 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0104 (4)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Mn10.00000.05618 (5)0.25000.00986 (12)
Te10.13033 (2)0.344431 (15)0.48324 (3)0.00899 (8)
O10.00000.4350 (3)0.25000.0179 (5)
O20.1943 (3)0.21037 (17)0.3152 (3)0.0158 (4)
O30.3439 (3)0.43404 (19)0.4521 (3)0.0136 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0106 (2)0.0092 (2)0.0097 (2)0.0000.00179 (18)0.000
Te10.00758 (10)0.00798 (11)0.01142 (11)0.00053 (4)0.00007 (4)0.00102 (4)
O10.0191 (12)0.0115 (11)0.0232 (14)0.0000.0124 (11)0.000
O20.0163 (8)0.0117 (7)0.0193 (9)0.0020 (7)0.0020 (7)0.0064 (7)
O30.0116 (8)0.0156 (9)0.0136 (8)0.0069 (7)0.0025 (7)0.0032 (7)
Geometric parameters (Å, º) top
Mn1—O3i2.154 (2)Mn1—O2v2.2394 (19)
Mn1—O3ii2.154 (2)Te1—O31.8529 (19)
Mn1—O3iii2.166 (2)Te1—O21.8543 (19)
Mn1—O3iv2.166 (2)Te1—O11.9895 (14)
Mn1—O22.2394 (19)Te1—O2vi2.490 (2)
O3i—Mn1—O3ii103.45 (12)O2—Mn1—O2v82.48 (10)
O3i—Mn1—O3iii104.06 (8)O3—Te1—O298.43 (9)
O3ii—Mn1—O3iii79.52 (8)O3—Te1—O193.79 (8)
O3i—Mn1—O3iv79.52 (8)O2—Te1—O196.24 (9)
O3ii—Mn1—O3iv104.06 (8)O3—Te1—O2vi77.18 (8)
O3iii—Mn1—O3iv174.35 (11)O2—Te1—O2vi98.08 (4)
O3i—Mn1—O2154.94 (8)O1—Te1—O2vi164.04 (8)
O3ii—Mn1—O291.47 (8)Te1v—O1—Te1120.37 (14)
O3iii—Mn1—O298.32 (8)Te1—O2—Mn1122.30 (10)
O3iv—Mn1—O277.36 (7)Te1—O2—Te1iv141.25 (10)
O3i—Mn1—O2v91.47 (8)Mn1—O2—Te1iv89.90 (6)
O3ii—Mn1—O2v154.94 (8)Te1—O3—Mn1vii146.49 (11)
O3iii—Mn1—O2v77.36 (7)Te1—O3—Mn1vi112.46 (10)
O3iv—Mn1—O2v98.32 (8)Mn1vii—O3—Mn1vi100.48 (8)
Symmetry codes: (i) x1/2, y1/2, z+1/2; (ii) x+1/2, y1/2, z; (iii) x1/2, y+1/2, z+1; (iv) x+1/2, y+1/2, z1/2; (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.
 

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