Theoretical study of the structures and properties of SrSiAl2O3N2 and Ce4[Si4O4N6]O

Winkler, Björn; Hytha, Marek; Hantsch, Ute; Milman, Victor

doi:10.1016/s0009-2614(01)00629-7

Cited by 7 publications

(7 citation statements)

References 22 publications

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“…The experiments are in accordance with the proposed instability of this compound at high pressure (Winkler et al, 2001). A reversible phase transition occurring in the pressure range between 8 and 10 GPa was detected.…”

Section: Phase Transitionsupporting

confidence: 89%

“…Quantum-mechanical density functional theory (DFT) based computations on Ce 4 [Si 4 O 4 N 6 ]O indicated structural instabilities and a possible phase transition at high pressures (Winkler, Hytha, Hantsch, Milman, 2001). Geometry optimisations at various pressures revealed a bulk modulus of B 0 ¼ 131(2) GPa from an equation-of-state fit to the computed p-V data.…”

Section: Introductionmentioning

confidence: 99%

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High-pressure phase transition of the oxonitridosilicate chloride Ce₄[Si₄O_3+xN_7–x]Cl_1–xO_x with x = 0.12 and 0.18

Friedrich¹,

Knorr²,

Friedrich³

et al. 2005

Zeitschrift Für Kristallographie - Crystalline Materials

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Abstract. The high-pressure behaviour of the oxonitridosilicate chlorides Ce 4 [Si 4 O 3þx N 7Àx ]Cl 1Àx O x , x ¼ 0.12 and 0.18, is investigated by in situ powder synchrotron X-ray diffraction. Pressures up to 28 GPa are generated using the diamond-anvil cell technique. A reversible phase transition of first order occurs at pressures between 8 and 10 GPa. Within this pressure range the high-and the low-pressure phases are observed concomitantly. At the phase transition the unit cell volume is reduced by about 5%, and the cubic symmetry (space group P2 1 3) is reduced to orthorhombic (space group P2 1 2 1 2 1 ) following a translationengleiche group-subgroup relationship of index 3. A fit of a third-order Birch-Murnaghan equation of state to the pÀV data results in a bulk modulus B 0 ¼ 124(5) GPa with its pressure derivative

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Section: Phase Transitionsupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

High-pressure phase transition of the oxonitridosilicate chloride Ce₄[Si₄O_3+xN_7–x]Cl_1–xO_x with x = 0.12 and 0.18

Friedrich¹,

Knorr²,

Friedrich³

et al. 2005

Zeitschrift Für Kristallographie - Crystalline Materials

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“…Reported data on bulk modulus for compounds in the SrSi-O-N system for binary [53][54][55][56] and ternary 57 compounds, for a quaternary compound (the present result), as well as for some other oxynitrides, [58][59][60][61][62] oxycarbides, 63 and complex nitrides 64 are quoted in Table IV. As demonstrated in Table IV Table I, those with the highest N/(N+O) ratio will exhibit the largest bulk modulus value and vice versa.…”

Section: ∂K ∂Pmentioning

confidence: 68%

Equation of state for Eu-doped SrSi2O2N2

Ermakova

Paszkowicz

Kamińska

et al. 2014

The Journal of Chemical Physics

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α-SrSi2O2N2 is one of the recently studied oxonitridosilicates applicable in optoelectronics, in particular in white LEDs. Its elastic properties remain unknown. A survey of literature shows that, up to now, nine oxonitridosilicate materials have been identified. For most of these compounds, doped with rare earths and manganese, a luminescence has been reported at a wavelength characteristic for the given material; all together cover a broad spectral range. The present study focuses on the elastic properties of one of these oxonitridosilicates, the Eu-doped triclinic α-SrSi2O2N2. High-pressure powder diffraction experiments are used in order to experimentally determine, for the first time, the equation of state of this compound. The in situ experiment was performed for pressures ranging up to 9.65 GPa, for Eu-doped α-SrSi2O2N2 sample mounted in a diamond anvil cell ascertaining the hydrostatic compression conditions. The obtained experimental variation of volume of the triclinic unit cell of α-SrSi2O2N2:Eu with rising pressure served for determination of the Birch-Murnaghan equation of state. The determined above quoted bulk modulus is 103(5) GPa, its first derivative is 4.5(1.1). The above quoted bulk modulus value is found to be comparable to that of earlier reported oxynitrides of different composition.

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“…For example, M 2 [Si 4 N 6 C] (M = Ho, Er) is stable to pressures of at least 36 GPa (Zerr et al, 1999;Friedrich et al, 2006). The high-pressure behaviour of Sr[SiAl 2 O 3 N 2 ], Ce 4 [Si 4 O 4 N 6 ]O and Y 2 [Si 4 N 6 C] was studied theoretically by quantum-mechanical calculations applying density functional theory up to 18, 18 and 30 GPa, respectively (Winkler et al, 2001;. No further high-pressure data on nitridosilicates and related compounds are known by the authors.…”

Section: Introductionmentioning

confidence: 99%

Compressibility of the nitridosilicate SrYb[Si₄N₇] and the oxonitridoaluminosilicates MYb[Si_4−xAl_xO_xN_7−x] (x = 2; M = Sr, Ba)

Juarez‐Arellano¹,

Friedrich²,

Knorr³

et al. 2006

Acta Crystallogr Sect B

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Theoretical study of the structures and properties of SrSiAl2O3N2 and Ce4[Si4O4N6]O

Cited by 7 publications

References 22 publications

High-pressure phase transition of the oxonitridosilicate chloride Ce₄[Si₄O_3+xN_7–x]Cl_1–xO_x with x = 0.12 and 0.18

High-pressure phase transition of the oxonitridosilicate chloride Ce₄[Si₄O_3+xN_7–x]Cl_1–xO_x with x = 0.12 and 0.18

Equation of state for Eu-doped SrSi2O2N2

Compressibility of the nitridosilicate SrYb[Si₄N₇] and the oxonitridoaluminosilicates MYb[Si_4−xAl_xO_xN_7−x] (x = 2; M = Sr, Ba)

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Theoretical study of the structures and properties of SrSiAl2O3N2 and Ce4[Si4O4N6]O

Cited by 7 publications

References 22 publications

High-pressure phase transition of the oxonitridosilicate chloride Ce4[Si4O3+xN7–x]Cl1–xOx with x = 0.12 and 0.18

High-pressure phase transition of the oxonitridosilicate chloride Ce4[Si4O3+xN7–x]Cl1–xOx with x = 0.12 and 0.18

Equation of state for Eu-doped SrSi2O2N2

Compressibility of the nitridosilicate SrYb[Si4N7] and the oxonitridoaluminosilicates MYb[Si4−x Al x O x N7−x] (x = 2; M = Sr, Ba)

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High-pressure phase transition of the oxonitridosilicate chloride Ce₄[Si₄O_3+xN_7–x]Cl_1–xO_x with x = 0.12 and 0.18

High-pressure phase transition of the oxonitridosilicate chloride Ce₄[Si₄O_3+xN_7–x]Cl_1–xO_x with x = 0.12 and 0.18

Compressibility of the nitridosilicate SrYb[Si₄N₇] and the oxonitridoaluminosilicates MYb[Si_4−xAl_xO_xN_7−x] (x = 2; M = Sr, Ba)