Low-temperature structure of lithium nesosilicate, Li4SiO4, and its Li1s
 and O1s
 X-ray photoelectron spectrum

Jong, B.H.W.S. de; Ellerbroek, D.; Spek, A.L.

doi:10.1107/s0108768194002375

Cited by 61 publications

(30 citation statements)

References 3 publications

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“…O1s XPS spectra show that the O(nbr) charges in glassy as well as crystalline disilicates are more negative than O(br), varying between 0.16 and 0.07 electrons in crystalline lithium and sodium disilicate, respectively (e.g. Ching et al, 1985;de Jong, Ellerbroek & Spek, 1994). This order of magnitude difference in charge between O(br) and O(nbr) is in accordance with valence-strength calculations.…”

Section: Discussionsupporting

confidence: 69%

Mixed Alkali Systems: Structure and ²⁹Si MASNMR of Li₂Si₂O₅ and K₂Si₂O₅

Jong¹,

Supèr²,

Spek³

et al. 1998

Acta Crystallogr B Struct Sci

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The lithium phyllosilicate sheet topology and structure based on three-dimensional data and re®ned in the orthorhombic space group Ccc2 con®rm the previous determination by Liebau [Acta Cryst. (1961), 14, 389±395] from two-dimensional data, but described in the lower monoclinic Cc space-group symmetry. Potassium disilicate, on the other hand, is not a phyllosilicate but forms a three-dimensional defect cristobalite structure built from Q 3 silica units. In this structure, one SiÐOÐSi bridge, common to four sixmembered T-rings, i.e. rings consisting of six silica tetrahedra in the chair conformation, is missing, resulting in 14-membered T-rings. Continuous sheets built up from these rings form a layer connected to layers above and below by six-membered T-rings in the chair conformation.

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Section: Discussionsupporting

confidence: 69%

Mixed Alkali Systems: Structure and ²⁹Si MASNMR of Li₂Si₂O₅ and K₂Si₂O₅

Jong¹,

Supèr²,

Spek³

et al. 1998

Acta Crystallogr B Struct Sci

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“…The differences between the structures measured by Dejong et al 38 and by Tranqui et al 40 are that some Li atoms are located in the different sites. In the structure reported by Tranqui et al, 40 all Li atoms have fixed positions with full occupancy, whereas in the structure reported by Dejong et al, 38 four types of Li are half occupied and could form two sets in which the average position of each set is similar in position to the structure reported by Tranqui et al, 40 as shown by the large (green) balls in Fig. 1(a).…”

Section: A Crystalline Structures and Optimizationsmentioning

confidence: 63%

“…As shown in Fig. 1 38,40 By averaging the positions of these seven independent groups, a reduced unit cell with 2 units of Li 4 SiO 4 is obtained; its structure was reported by Vollenkl et al 39 In the monoclinic superstructure of Li 4 SiO 4 , the 56 Li atoms are located in 18 individual sites of the subcell out of the 126 possible individual atomic sites. The differences between the structures measured by Dejong et al 38 and by Tranqui et al 40 are that some Li atoms are located in the different sites.…”

Section: A Crystalline Structures and Optimizationsmentioning

confidence: 99%

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Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4and its capability for CO
Duan
¹
,
Parliński
²

2011
Phys. Rev. B
63
4
56
0
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The structural, electronic, lattice dynamical, optical, thermodynamic, and CO 2 capture properties of monoclinic and triclinic phases of Li 4 SiO 4 are investigated by combining density functional theory with phonon lattice dynamics calculations. We found that these two phases have some similarities in their bulk and thermodynamic properties. The calculated bulk modulus and the cohesive energies of these two phases are close to each other. Although both of them are insulators, the monoclinic phase of Li 4 SiO 4 has a direct band gap of 5.24 eV while the triclinic Li 4 SiO 4 phase has an indirect band gap of 4.98 eV. In both phases of Li 4 SiO 4 , the s orbital of O mainly contributes to the lower-energy second valence band (VB 2 ) and the p orbitals contribute to the fist valence band (VB 1 ) and the conduction bands (CBs). The s orbital of Si mainly contributes to the lower portions of the VB 1 and VB 2 , and Si p orbitals mainly contribute to the higher portions of the VB 1 and VB 2 . The s and p orbitals of Li contribute to both VBs and to CBs, and Li p orbitals have a higher contribution than the Li s orbital. There is possibly a phonon soft mode existing in triclinic γ -Li 4 SiO 4 ; in the monoclinic Li 4 SiO 4 , there are three phonon soft modes, which correspond to the one type of Li disordered over a few sites. Their LO-TO splitting indicates that both phases of Li 4 SiO 4 are polar anisotropic materials. The calculated infrared absorption spectra for LO and TO modes are different for these two phases of Li 4 SiO 4 . The calculated relationships of the chemical potential versus temperature and CO 2 pressure for reaction of Li 4 SiO 4 with CO 2 shows that Li 4 SiO 4 could be a good candidate for a high-temperature CO 2 sorbent while used for postcombustion capture technology.

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“…The strictly threefold O-coordinated Li atom, with O---Li---O angles summing to 359 °, is the first one we have encountered. Li atoms with close to threefold coordination are found, for instance, in Li4SiO4 ( de Jong, Ellerbroek & Spek, 1994) and Li3Zno.sGeO4 (Plattner & V611enkle, 1979).…”

mentioning

confidence: 99%

Caesium–Lithium Phyllosilicate, Cs1.33Li0.67Si2O5

Veldman¹,

Spek²,

Supèr³

et al. 1995

Acta Crystallogr C

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CommentAs part of a study on alkali phyllosilicates and the effect of sheet tortuosity on 29Si MASNM:R chemical shifts, we have prepared transparent colourless (Cs,Li) phyllosilicate crystals from a Li20.Cs20.4SiO2 glass. The chemical composition of the crystals is CSl.33Li0.67Si2Os, indicating incongruent precipitation. The crystals are not markedly hygroscopic and none of the special measures needed to prevent Cs phyllosilicate from decomposing is required.The title compound exhibits a new structure type with extreme tortuosity of the silica sheet (Fig. 1) AbstractThe crystal structure of a (Cs,Li) phyllosilicate with composition Csl.33Lio.67Si20 5 has been characterized by a single-crystal X-ray diffraction study. Its silica sheet is exceedingly tortuous with a four-eighttwelve-membered ring topology and a large variation in bridging-oxygen number density in the sheet, thus differing from the six-membered ring topology of Li phyllosilicate and the four-eight-membered ring topology in Cs and Rb phyllosilicate. The title compound lacks the characteristic sandwich structure of sheet silicates. It resembles a three-dimensional network in which Si atoms are replaced by strictly threefold O-coordinated Li atoms which form fiat sheets at ca y = 0 and y = with seven-to twelvefold O-coordinated Cs atoms be-1 and 43-. tween the silica-lithium sheets at y = ~ y = The Cs atoms recur in two types of honeycomb tunnels parallel to the b axis. Fig. 1. Projections of the sheet structure of CSl.33Lio.67Si205. The sechser chain is indicated in black. Top: silica sheet. A similar sheet, generated by the twofold screw axis along b, completes the unit-cell contents. Bottom: the chicken-wire Li-silicate sheet.

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Low-temperature structure of lithium nesosilicate, Li₄SiO₄, and its Li_1s and O_1s X-ray photoelectron spectrum

Cited by 61 publications

References 3 publications

Mixed Alkali Systems: Structure and ²⁹Si MASNMR of Li₂Si₂O₅ and K₂Si₂O₅

Mixed Alkali Systems: Structure and ²⁹Si MASNMR of Li₂Si₂O₅ and K₂Si₂O₅

Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4and its capability for CO
Duan
¹
,
Parliński
²

2011
Phys. Rev. B
63
4
56
0
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Caesium–Lithium Phyllosilicate, Cs1.33Li0.67Si2O5

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Low-temperature structure of lithium nesosilicate, Li4SiO4, and its Li1s and O1s X-ray photoelectron spectrum

Cited by 61 publications

References 3 publications

Mixed Alkali Systems: Structure and 29Si MASNMR of Li2Si2O5 and K2Si2O5

Mixed Alkali Systems: Structure and 29Si MASNMR of Li2Si2O5 and K2Si2O5

Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4and its capability for CODuan1, Parliński2 2011Phys. Rev. B634560View full textAdd to dashboardCite

Caesium–Lithium Phyllosilicate, Cs1.33Li0.67Si2O5

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Product

Resources

About

Low-temperature structure of lithium nesosilicate, Li₄SiO₄, and its Li_1s and O_1s X-ray photoelectron spectrum

Mixed Alkali Systems: Structure and ²⁹Si MASNMR of Li₂Si₂O₅ and K₂Si₂O₅

Mixed Alkali Systems: Structure and ²⁹Si MASNMR of Li₂Si₂O₅ and K₂Si₂O₅

Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4and its capability for CO
Duan
¹
,
Parliński
²

2011
Phys. Rev. B
63
4
56
0
View full text Add to dashboard Cite