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The title compound, lithium aluminium silicon hexoxide, was prepared by a solid-state method. It has the β-quartz-type structure. Si4+ cations are replaced by Al3+ and the charge is compensated by the incorporation of Li+ into the main channel of the structure. The Al and Si atoms are disordered on a single site.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051300/br2020sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051300/br2020Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma]() = 0.000 Å
  • Disorder in main residue
  • R factor = 0.017
  • wR factor = 0.051
  • Data-to-parameter ratio = 10.3

checkCIF/PLATON results

No syntax errors found



Alert level A GEOM005_ALERT_1_A _geom_angle_atom_site_label_1 is missing Label identifying the atom site 1. GEOM006_ALERT_1_A _geom_angle_atom_site_label_2 is missing Label identifying the atom site 2. PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 188.67 PLAT044_ALERT_1_A Calculated and Reported Dx Differ .............. ? PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 261.54 Perc. PLAT075_ALERT_1_A Occupancy 2.00 greater than 1.0 for ...... O
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Explicit P 62 2c (00-2 PLAT144_ALERT_4_C su on alpha Small or Missing (x 10000) ..... 0 Deg. PLAT145_ALERT_4_C su on beta Small or Missing (x 10000) ..... 0 Deg. PLAT146_ALERT_4_C su on gamma Small or Missing (x 10000) ..... 0 Deg. PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... SI PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... AL PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... LI PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... SI PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... AL PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... LI PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... SI PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... AL PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... LI PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... O PLAT301_ALERT_3_C Main Residue Disorder ......................... 25.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 48.00 Perc. PLAT751_ALERT_4_C Bond Calc 2.05796, Rep 2.0579(15) ...... Senseless su LI -O 1.555 1.544 PLAT751_ALERT_4_C Bond Calc 2.05796, Rep 2.0579(15) ...... Senseless su O -LI 1.555 1.566
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 29.39 From the CIF: _reflns_number_total 134 Count of symmetry unique reflns 99 Completeness (_total/calc) 135.35% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 35 Fraction of Friedel pairs measured 0.354 Are heavy atom types Z>Si present yes
6 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 21 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 9 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 18 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992); cell refinement: CAD-4 EXPRESS; data reduction: MolEN (Fair, 1990); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1998) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

lithium aluminium silicon hexaoxide top
Crystal data top
Li1.44Al1.44Si1.56O6Dx = 2.320 Mg m3
Mr = 188.67Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P6222Cell parameters from 25 reflections
Hall symbol: P 62 2c (00-2)θ = 11.5–20.2°
a = 5.2654 (2) ŵ = 0.75 mm1
c = 5.6240 (8) ÅT = 298 K
V = 135.03 (2) Å3Prism, colourless
Z = 10.15 × 0.12 × 0.06 mm
F(000) = 93
Data collection top
Enraf–Nonius CAD-4
diffractometer
127 reflections with I > \2(I)
Radiation source: fine-focus sealed tubeRint = 0.049
Graphite monochromatorθmax = 29.4°, θmin = 4.5°
ω/2θ scansh = 06
Absorption correction: ψ scan
(North et al., 1968)
k = 06
Tmin = 0.894, Tmax = 0.959l = 77
876 measured reflections2 standard reflections every 120 min
134 independent reflections intensity decay: 3%
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)] = 0.017 w = 1/[σ2(Fo2) + (0.0146P)2 + 0.0904P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.051(Δ/σ)max < 0.001
S = 1.26Δρmax = 0.16 e Å3
134 reflectionsΔρmin = 0.23 e Å3
13 parametersExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.52 (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*/UeqOcc. (<1)
Si0.50000.50000.33330.0062 (3)0.52
Al0.50000.50000.33330.0062 (3)0.48
Li0.00000.00000.00000.019 (2)0.48
O0.20088 (18)0.79912 (18)0.83330.0179 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Si0.0064 (4)0.0064 (4)0.0061 (4)0.0034 (4)0.0000.000
Al0.0064 (4)0.0064 (4)0.0061 (4)0.0034 (4)0.0000.000
Li0.013 (4)0.023 (7)0.025 (5)0.012 (4)0.0000.000
O0.0163 (7)0.0163 (7)0.0240 (8)0.0103 (7)0.0101 (6)0.0101 (6)
Bond lengths (Å) top
Si—Oi1.6769 (4)Li—Sixi2.6327
Si—Oii1.6769 (4)Li—Alxii2.6327
Si—Oiii1.6769 (4)Li—Alxi2.6327
Si—Oiv1.6769 (4)Li—Sixii2.6327
Si—Liv2.6327Li—Alxiii3.2320 (2)
Si—Livi2.6327O—Alxiv1.6769 (5)
Li—Livii1.8747 (3)O—Sixiv1.6769 (5)
Li—Livi1.8747 (3)O—Sixv1.6769 (5)
Li—Oi2.0579 (15)O—Alxv1.6769 (5)
Li—Oviii2.0579 (15)O—Lixvi2.0579 (15)
Li—Oix2.0579 (15)O—Lixvii2.0579 (15)
Li—Ox2.0579 (15)
Symmetry codes: (i) xy+1, y+1, z+1; (ii) x+y, y, z+1; (iii) y, x+y, z1/3; (iv) y+1, xy+1, z1/3; (v) x+y+1, x+1, z+1/3; (vi) x+y, x, z+1/3; (vii) y, x, z1/3; (viii) x+y1, y1, z+1; (ix) x, y+1, z1; (x) x, y1, z1; (xi) y+1, xy, z1/3; (xii) y, xy, z1/3; (xiii) xy, y, z; (xiv) xy, y+1, z+1; (xv) y+1, xy+1, z+2/3; (xvi) y, x+1, z+2/3; (xvii) x, y+1, z+1.
 

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