Download citation
Download citation
link to html
The crystal structure of the mixed-valence tellurium compound strontium ditellurate(IV) tellurate(VI) was redetermined from single-crystal data. The previous structural model, determined ab initio from powder X-ray diffraction data [Barrier et al. (2006). J. Solid State Chem. 179, 3484–3488], was confirmed, but with all atoms refined with anisotropic displacement parameters and with differences in individual Te—O bond lengths up to 0.05 Å. The structure is composed of [Te3O8]2− chains that extend parallel to [001] and [110] to form a channel structure. Whereas one half of the channel is occupied by the Sr atoms in an eightfold coordination, the other half remains unoccupied, with the electron lone pairs of TeIV protruding into the empty space. Except for one O atom, all other atoms are on special positions: Sr (\overline{4}.. symmetry), Te1 (m..), Te2 (2/m..), O1 (m..) and O2 (m..).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807015073/gw2008sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807015073/gw2008Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](e-Te) = 0.001 Å
  • R factor = 0.023
  • wR factor = 0.058
  • Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level C CRYSR01_ALERT_1_C _exptl_crystal_size_rad not in the CIF when expected. PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.00 Sigma PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.76
Alert level G ABSTM02_ALERT_3_G 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 0.757 Tmax scaled 0.265 Tmin scaled 0.232
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 2006); software used to prepare material for publication: SHELXL97.

tellurium compound strontium ditellurate(IV) tellurate(VI) top
Crystal data top
SrTe3O8Dx = 6.298 Mg m3
Mr = 598.42Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P42/mCell parameters from 2677 reflections
Hall symbol: -P 4cθ = 3.0–31.0°
a = 6.8321 (3) ŵ = 22.14 mm1
c = 6.7605 (5) ÅT = 295 K
V = 315.56 (3) Å3Spheroid, colourless
Z = 20.07 × 0.06 × 0.06 mm
F(000) = 516
Data collection top
Bruker SMART APEX CCD
diffractometer
530 independent reflections
Radiation source: fine-focus sealed tube525 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
ω scansθmax = 31.0°, θmin = 3.0°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
h = 99
Tmin = 0.306, Tmax = 0.350k = 99
3678 measured reflectionsl = 99
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)] = 0.023 w = 1/[σ2(Fo2) + (0.0267P)2 + 2.521P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.058(Δ/σ)max < 0.001
S = 1.20Δρmax = 1.04 e Å3
530 reflectionsΔρmin = 2.08 e Å3
35 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0018 (6)
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
Sr0.00000.00000.25000.0184 (2)
Te10.43571 (6)0.21739 (6)0.00000.00859 (14)
Te20.00000.50000.00000.00639 (15)
O10.4098 (5)0.1876 (5)0.3060 (5)0.0119 (6)
O20.1178 (6)0.2446 (6)0.00000.0099 (8)
O30.6767 (7)0.0450 (7)0.00000.0108 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr0.0202 (3)0.0202 (3)0.0149 (4)0.0000.0000.000
Te10.0087 (2)0.0068 (2)0.0103 (2)0.00086 (12)0.0000.000
Te20.0072 (2)0.0058 (2)0.0062 (2)0.00125 (16)0.0000.000
O10.0163 (15)0.0128 (14)0.0068 (13)0.0032 (12)0.0006 (11)0.0008 (11)
O20.0074 (18)0.0064 (18)0.016 (2)0.0018 (14)0.0000.000
O30.0095 (19)0.0092 (19)0.014 (2)0.0040 (15)0.0000.000
Geometric parameters (Å, º) top
Sr—O2i2.509 (3)Te1—Te1vi3.0976 (8)
Sr—O2ii2.509 (3)Te1—Sri3.7315 (4)
Sr—O22.509 (3)Te2—O21.922 (4)
Sr—O2iii2.509 (3)Te2—O2xi1.922 (4)
Sr—O3iv2.798 (4)Te2—O1xii1.934 (3)
Sr—O3v2.798 (4)Te2—O1iv1.934 (3)
Sr—O3vi2.798 (4)Te2—O1xiii1.934 (3)
Sr—O3vii2.798 (4)Te2—O1ix1.934 (3)
Sr—O13.102 (4)Te2—Srxiv3.8113 (2)
Sr—O1viii3.102 (4)Te2—Sri3.8113 (2)
Sr—O1ii3.102 (4)Te2—Srxi3.8113 (2)
Sr—O1ix3.102 (4)O1—Te2xv1.934 (3)
Te1—O3vi1.951 (5)O2—Sri2.509 (3)
Te1—O32.024 (4)O3—Te1vi1.951 (5)
Te1—O12.086 (3)O3—Srxvi2.798 (4)
Te1—O1x2.086 (3)O3—Srvi2.798 (4)
Te1—O22.180 (4)
O2i—Sr—O2ii116.98 (7)O1—Sr—O1ii90.853 (15)
O2i—Sr—O295.32 (13)O1viii—Sr—O1ii90.853 (15)
O2ii—Sr—O2116.98 (7)O2i—Sr—O1ix112.72 (11)
O2i—Sr—O2iii116.98 (7)O2ii—Sr—O1ix130.30 (11)
O2ii—Sr—O2iii95.32 (13)O2—Sr—O1ix56.59 (11)
O2—Sr—O2iii116.98 (7)O2iii—Sr—O1ix61.15 (10)
O2i—Sr—O3iv165.40 (14)O3iv—Sr—O1ix53.61 (10)
O2ii—Sr—O3iv76.89 (12)O3v—Sr—O1ix60.07 (11)
O2—Sr—O3iv81.14 (9)O3vi—Sr—O1ix110.59 (10)
O2iii—Sr—O3iv54.07 (13)O3vii—Sr—O1ix137.79 (10)
O2i—Sr—O3v54.07 (13)O1—Sr—O1ix90.853 (15)
O2ii—Sr—O3v165.40 (14)O1viii—Sr—O1ix90.853 (15)
O2—Sr—O3v76.89 (12)O1ii—Sr—O1ix165.99 (12)
O2iii—Sr—O3v81.14 (9)O3vi—Te1—O377.6 (2)
O3iv—Sr—O3v111.40 (6)O3vi—Te1—O182.93 (10)
O2i—Sr—O3vi76.89 (12)O3—Te1—O190.69 (9)
O2ii—Sr—O3vi81.14 (9)O3vi—Te1—O1x82.93 (10)
O2—Sr—O3vi54.07 (13)O3—Te1—O1x90.69 (9)
O2iii—Sr—O3vi165.40 (14)O1—Te1—O1x165.14 (19)
O3iv—Sr—O3vi111.40 (6)O3vi—Te1—O271.70 (18)
O3v—Sr—O3vi105.68 (11)O3—Te1—O2149.32 (18)
O2i—Sr—O3vii81.14 (9)O1—Te1—O285.63 (9)
O2ii—Sr—O3vii54.07 (13)O1x—Te1—O285.63 (9)
O2—Sr—O3vii165.40 (14)O2—Te2—O2xi180.0
O2iii—Sr—O3vii76.89 (12)O2—Te2—O1xii89.33 (14)
O3iv—Sr—O3vii105.68 (11)O2xi—Te2—O1xii90.67 (14)
O3v—Sr—O3vii111.40 (6)O2—Te2—O1iv90.67 (14)
O3vi—Sr—O3vii111.40 (6)O2xi—Te2—O1iv89.33 (14)
O2i—Sr—O1130.30 (11)O1xii—Te2—O1iv180.00 (15)
O2ii—Sr—O156.59 (11)O2—Te2—O1xiii90.67 (14)
O2—Sr—O161.15 (10)O2xi—Te2—O1xiii89.33 (14)
O2iii—Sr—O1112.72 (11)O1xii—Te2—O1xiii94.62 (19)
O3iv—Sr—O160.07 (11)O1iv—Te2—O1xiii85.38 (19)
O3v—Sr—O1137.79 (10)O2—Te2—O1ix89.33 (14)
O3vi—Sr—O153.61 (10)O2xi—Te2—O1ix90.67 (14)
O3vii—Sr—O1110.59 (10)O1xii—Te2—O1ix85.38 (19)
O2i—Sr—O1viii61.15 (10)O1iv—Te2—O1ix94.62 (19)
O2ii—Sr—O1viii112.72 (11)O1xiii—Te2—O1ix180.00 (19)
O2—Sr—O1viii130.30 (11)Te2xv—O1—Te1135.24 (17)
O2iii—Sr—O1viii56.59 (11)Te2xv—O1—Sr95.54 (13)
O3iv—Sr—O1viii110.59 (10)Te1—O1—Sr89.76 (12)
O3v—Sr—O1viii53.61 (10)Te2—O2—Te1119.7 (2)
O3vi—Sr—O1viii137.79 (10)Te2—O2—Sri118.05 (15)
O3vii—Sr—O1viii60.07 (11)Te1—O2—Sri105.25 (14)
O1—Sr—O1viii165.99 (12)Te2—O2—Sr118.05 (15)
O2i—Sr—O1ii56.59 (11)Te1—O2—Sr105.25 (14)
O2ii—Sr—O1ii61.15 (10)Sri—O2—Sr84.68 (13)
O2—Sr—O1ii112.72 (11)Te1vi—O3—Te1102.4 (2)
O2iii—Sr—O1ii130.30 (11)Te1vi—O3—Srxvi102.11 (14)
O3iv—Sr—O1ii137.79 (10)Te1—O3—Srxvi134.91 (12)
O3v—Sr—O1ii110.59 (10)Te1vi—O3—Srvi102.11 (14)
O3vi—Sr—O1ii60.07 (11)Te1—O3—Srvi134.91 (12)
O3vii—Sr—O1ii53.61 (10)Srxvi—O3—Srvi74.32 (11)
Symmetry codes: (i) x, y, z; (ii) y, x, z+1/2; (iii) y, x, z+1/2; (iv) y, x+1, z+1/2; (v) x1, y, z; (vi) x+1, y, z; (vii) y, x1, z+1/2; (viii) x, y, z; (ix) y, x, z+1/2; (x) x, y, z; (xi) x, y+1, z; (xii) y, x, z1/2; (xiii) y, x+1, z1/2; (xiv) x, y+1, z; (xv) y+1, x, z+1/2; (xvi) x+1, y, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds