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
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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
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.
Crystal data top
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) Å3 | Cube, pink |
Z = 4 | 0.16 × 0.15 × 0.15 mm |
Data collection top
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 top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary 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 = 1.20 | Δρmax = 1.04 e Å−3 |
890 reflections | Δρmin = −0.72 e Å−3 |
39 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction 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 | 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 (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
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) top
Mn1—O3i | 2.154 (2) | Mn1—O2v | 2.2394 (19) |
Mn1—O3ii | 2.154 (2) | Te1—O3 | 1.8529 (19) |
Mn1—O3iii | 2.166 (2) | Te1—O2 | 1.8543 (19) |
Mn1—O3iv | 2.166 (2) | Te1—O1 | 1.9895 (14) |
Mn1—O2 | 2.2394 (19) | Te1—O2vi | 2.490 (2) |
| | | |
O3i—Mn1—O3ii | 103.45 (12) | O2—Mn1—O2v | 82.48 (10) |
O3i—Mn1—O3iii | 104.06 (8) | O3—Te1—O2 | 98.43 (9) |
O3ii—Mn1—O3iii | 79.52 (8) | O3—Te1—O1 | 93.79 (8) |
O3i—Mn1—O3iv | 79.52 (8) | O2—Te1—O1 | 96.24 (9) |
O3ii—Mn1—O3iv | 104.06 (8) | O3—Te1—O2vi | 77.18 (8) |
O3iii—Mn1—O3iv | 174.35 (11) | O2—Te1—O2vi | 98.08 (4) |
O3i—Mn1—O2 | 154.94 (8) | O1—Te1—O2vi | 164.04 (8) |
O3ii—Mn1—O2 | 91.47 (8) | Te1v—O1—Te1 | 120.37 (14) |
O3iii—Mn1—O2 | 98.32 (8) | Te1—O2—Mn1 | 122.30 (10) |
O3iv—Mn1—O2 | 77.36 (7) | Te1—O2—Te1iv | 141.25 (10) |
O3i—Mn1—O2v | 91.47 (8) | Mn1—O2—Te1iv | 89.90 (6) |
O3ii—Mn1—O2v | 154.94 (8) | Te1—O3—Mn1vii | 146.49 (11) |
O3iii—Mn1—O2v | 77.36 (7) | Te1—O3—Mn1vi | 112.46 (10) |
O3iv—Mn1—O2v | 98.32 (8) | Mn1vii—O3—Mn1vi | 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. |