Further refinement of the structure of WO<sub>3</sub>

Loopstra, B.O.; Rietveld, H. M.

doi:10.1107/s0567740869004146

Cited by 219 publications

(133 citation statements)

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“…Precession photographs of the single-domain WO 3 crystal yielded approximate lattice constants similar to those given by Tanisaki (1960b) and also very close to those reported by Loopstra & Rietveld (1969) for the monoclinic room-temperature (RT) modification of WO 3. All angles were found to deviate slightly from 90 °.…”

Section: Crystal Data Of Triclinic Wosupporting

confidence: 58%

“…Af' and Af" correction factors for anomalous dispersion (Cromer & Liberman, 1970) were taken into account. Leastsquares refinement calculations were performed (program CR YLSQ of the XRAY 70 system) starting with rounded positional parameters for all atoms as derived from the results of Loopstra & Rietveld (1969). The function minimized was E wllFol --IFcl[ 2 with w = 1/tr2(Fo), a(F o) being the estimated standard deviation (e.s.d.)…”

Section: Determination and Refinement Of The Structurementioning

confidence: 99%

“…Crystallography, 1965). Because of the very similar lattice constants of triclinic and RT monoclinic WO a it appeared reasonable to adapt the positional parameters of the monoclinic structure (Loopstra & Rietveld, 1969) to space group P i (C D. Thus, a model of the triclinic crystal structure was obtained with 4 independent W and 12 independent O atoms. For structure calculations, atomic scattering factors for W 6+ were taken from Cromer & Waber (1965), those for 0 2-from Baur (1956).…”

Section: Determination and Refinement Of The Structurementioning

confidence: 99%

“…Below 900°C, WO a is tetragonal, space group P4/nmm (D74n) (Kehl, Hay & Wahl, 1952) and transforms at about 740°C into an orthorhombic modification with space group Pmnb (D~6h) (Salje, 1977). Between ca 17 and 330°C WO a exhibits monoclinic symmetry, space group P2t/n (C~h) (Tanisaki, 1960a;Loopstra & Boldrini, 1966;Loopstra & Rietveld, 1969). Below ca 17°C WO 3 is triclinic, space group Pi (C~) (Braekken, 1931;Tanisaki, 1960b), and transforms at about -40°C into another monoclinic phase with space group Pc (C 2) (Salje, 1976;Tanisaki, 1960b).…”

Section: Introductionmentioning

confidence: 99%

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The crystal structure of triclinic WO₃

Diehl¹,

Brandt²,

Salje³

1978

Acta Crystallogr Sect B

199

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Between ca --40 and 17 °C tungsten trioxide, WO 3, has a pseudocubic triclinic crystal structure, space group Pi (C~), with a = 7.309 (2), b = 7.522 (2), c = 7.678 (2) A, a= 88.81 (2), fl = 90.92 (2), ~= 90.93 (2) °, V = 421.93 (9) A 3, and Z = 8. Intensity data for 2452 independent X-ray reflections from a single-domain crystal were measured on an automatic four-circle single-crystal diffractometer. From analogies with the crystal structure of the monoclinic room-temperature modification of WO3, the triclinic crystal structure was determined and refined to R = 0.050. It is characterized by corner-sharing, and distorted and tilted WO 6 octahedra with a tilting component around each of the coordination axes. The W atoms are off-centre in the O octahedra and close to an O triangle, giving three short and three long W-O bonding distances.

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Section: Crystal Data Of Triclinic Wosupporting

confidence: 58%

Section: Determination and Refinement Of The Structurementioning

confidence: 99%

Section: Determination and Refinement Of The Structurementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

The crystal structure of triclinic WO₃

Diehl¹,

Brandt²,

Salje³

1978

Acta Crystallogr Sect B

199

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“…These results can be compared to the values obtained in WO 3, i.e. 0.31 A (Loopstra & Rietveld, 1969), in the bronzes, i.e. 0.10 to 0.16 A for InxWO 3 (Labb6, Goreaud, Raveau & Monier, 1979), and in other structures (Magn61i, 1956).…”

Section: Description Of the Structure And Discussionmentioning

confidence: 99%

Rb_xP₈W₃₂O₁₁₂: a tunnel structure built up from ReO₃-type blocks and P₂O₇ groups

Giroult¹,

Goreaud²,

Labbé³

et al. 1980

Acta Crystallogr Sect B

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The structure of a Rbl.6PaW32Oll 2 single crystal has been established by X-ray diffraction. The composition of this oxide with general formula RbxPsWaEOtl 2 (1.6 _< x _< 2) has been confirmed by a powder work. In a first step, the mean structure was solved in the space group P2/c with a = 16.194 (3), b = 3.7719 (4), c = 17.095 (4)/k, fl = 93.89 (2) ° , leading to R --0.038 and R w --0.043. Examination of the mean structure and the splitting of O atoms suggested the doubling of the b parameter. The actual structure, corresponding to the space group P2~/c with the cell a, 2b, c, was confirmed by an accurate X-ray investigation and by electron microscopy. The host lattice of this structure, which is built up from WO6 octahedra and PO 4 tetrahedra, can be described as ReOa-type slabs connected through P207 groups. Several sorts of cages, with a geometry derived from that of perovskite, are formed; these cages are empty. The Rb + ions are inserted in tunnels with a strongly distorted hexagonal section, running along [010] and situated at the boundary between two ReO3-type slabs. The possibility of insertion in this structure and the existence of microphases RbxPsWsnOE4n + 16 are discussed.

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Semiempirical calculations on WO ₃ and M _X WO ₃ crystals (M = H, Li, Na)

Stashans

Lunell

1997

Int J of Quantum Chemistry

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ABSTRACT:The monoclinic structure of tungsten trioxide WO has been studied by 3 Ž . combining a modified intermediate neglect of differential overlap INDO method and the supercell model. The fitted semiempirical parameters describe very well the features of the band structure and crystal structure. Calculations of H, Li, and Na impurities in a WO crystal have been performed to study the absorption spectra and the equilibrium 3 geometries of intercalated impurities.

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Further refinement of the structure of WO₃

Cited by 219 publications

References 1 publication

The crystal structure of triclinic WO₃

The crystal structure of triclinic WO₃

Rb_xP₈W₃₂O₁₁₂: a tunnel structure built up from ReO₃-type blocks and P₂O₇ groups

Semiempirical calculations on WO ₃ and M _X WO ₃ crystals (M = H, Li, Na)

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Further refinement of the structure of WO3

Cited by 219 publications

References 1 publication

The crystal structure of triclinic WO3

The crystal structure of triclinic WO3

Rb x P8W32O112: a tunnel structure built up from ReO3-type blocks and P2O7 groups

Semiempirical calculations on WO 3 and M X WO 3 crystals (M = H, Li, Na)

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Further refinement of the structure of WO₃

The crystal structure of triclinic WO₃

The crystal structure of triclinic WO₃

Rb_xP₈W₃₂O₁₁₂: a tunnel structure built up from ReO₃-type blocks and P₂O₇ groups

Semiempirical calculations on WO ₃ and M _X WO ₃ crystals (M = H, Li, Na)