Crystal structures of Zn2SiO4 III and IV synthesized at 6.5-8 GPa and 1,273 K

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Abstract

We report the crystal structures determined under ambient condition for two Zn2SiO4 polymorphs synthesized at 6.5 GPa and 1,273 K (phase III) and 8 GPa and 1,273 K (phase IV) and also compare their 29Si MAS NMR spectroscopic characteristics with those of other Zn2SiO4 polymorphs (phases I, II and V). Electron microprobe analysis revealed that both of phases III and IV are stoichiometric like the lower-pressure polymorphs (phases I and II), contrary to previous report. The crystal structures were solved using an ab initio structure determination technique from synchrotron powder X-ray diffraction data utilizing local structural information from 29Si MAS NMR as constraints and were further refined with the Rietveld technique. Phase III is orthorhombic (Pnma) with a = 10.2897(5), b = 6.6711(3), c = 5.0691(2) Å. It is isostructural with the high-temperature (Zn1.1Li0.6Si0.3)SiO4 phase and may be regarded as a 'tetrahedral olivine' type that resembles the 'octahedral olivine' structure in the (approximately hexagonally close packed) oxygen arrangement and tetrahedral Si positions, but has Zn in tetrahedral, rather than octahedral coordination. Phase IV is orthorhombic (Pbca) with a = 10.9179(4), b = 9.6728(4), c = 6.1184(2) Å. It also consists of tetrahedrally coordinated Zn and Si and features unique edge-shared Zn2O6 dimers. The volumes per formula under ambient condition for phases III and IV are both somewhat larger than that of the lower-pressure polymorph, phase II, suggesting that the two phases may have undergone structural changes during temperature quench and/or pressure release.

Original languageEnglish
Pages (from-to)467-478
Number of pages12
JournalPhysics and Chemistry of Minerals
Volume40
Issue number6
DOIs
Publication statusPublished - Jun 2013

Fingerprint

MAS
Polymorphism
crystal structure
nuclear magnetic resonance
low pressure
olivine
Crystal structure
Olivine
structural change
electron probe analysis
X-ray diffraction
Nuclear magnetic resonance
oxygen
Electron probe microanalysis
Synchrotrons
Dimers
X ray powder diffraction
temperature
Oxygen
Temperature

Keywords

  • Crystal structure
  • High pressure and high temperature
  • Nuclear magnetic resonance
  • Synchrotron powder X-ray diffraction
  • Tetrahedral olivine
  • ZnSiO

ASJC Scopus subject areas

  • Geochemistry and Petrology
  • Materials Science(all)

Cite this

Crystal structures of Zn2SiO4 III and IV synthesized at 6.5-8 GPa and 1,273 K. / Liu, Xianyu; Kanzaki, Masami; Xue, Xianyu.

In: Physics and Chemistry of Minerals, Vol. 40, No. 6, 06.2013, p. 467-478.

Research output: Contribution to journalArticle

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title = "Crystal structures of Zn2SiO4 III and IV synthesized at 6.5-8 GPa and 1,273 K",
abstract = "We report the crystal structures determined under ambient condition for two Zn2SiO4 polymorphs synthesized at 6.5 GPa and 1,273 K (phase III) and 8 GPa and 1,273 K (phase IV) and also compare their 29Si MAS NMR spectroscopic characteristics with those of other Zn2SiO4 polymorphs (phases I, II and V). Electron microprobe analysis revealed that both of phases III and IV are stoichiometric like the lower-pressure polymorphs (phases I and II), contrary to previous report. The crystal structures were solved using an ab initio structure determination technique from synchrotron powder X-ray diffraction data utilizing local structural information from 29Si MAS NMR as constraints and were further refined with the Rietveld technique. Phase III is orthorhombic (Pnma) with a = 10.2897(5), b = 6.6711(3), c = 5.0691(2) {\AA}. It is isostructural with the high-temperature (Zn1.1Li0.6Si0.3)SiO4 phase and may be regarded as a 'tetrahedral olivine' type that resembles the 'octahedral olivine' structure in the (approximately hexagonally close packed) oxygen arrangement and tetrahedral Si positions, but has Zn in tetrahedral, rather than octahedral coordination. Phase IV is orthorhombic (Pbca) with a = 10.9179(4), b = 9.6728(4), c = 6.1184(2) {\AA}. It also consists of tetrahedrally coordinated Zn and Si and features unique edge-shared Zn2O6 dimers. The volumes per formula under ambient condition for phases III and IV are both somewhat larger than that of the lower-pressure polymorph, phase II, suggesting that the two phases may have undergone structural changes during temperature quench and/or pressure release.",
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N2 - We report the crystal structures determined under ambient condition for two Zn2SiO4 polymorphs synthesized at 6.5 GPa and 1,273 K (phase III) and 8 GPa and 1,273 K (phase IV) and also compare their 29Si MAS NMR spectroscopic characteristics with those of other Zn2SiO4 polymorphs (phases I, II and V). Electron microprobe analysis revealed that both of phases III and IV are stoichiometric like the lower-pressure polymorphs (phases I and II), contrary to previous report. The crystal structures were solved using an ab initio structure determination technique from synchrotron powder X-ray diffraction data utilizing local structural information from 29Si MAS NMR as constraints and were further refined with the Rietveld technique. Phase III is orthorhombic (Pnma) with a = 10.2897(5), b = 6.6711(3), c = 5.0691(2) Å. It is isostructural with the high-temperature (Zn1.1Li0.6Si0.3)SiO4 phase and may be regarded as a 'tetrahedral olivine' type that resembles the 'octahedral olivine' structure in the (approximately hexagonally close packed) oxygen arrangement and tetrahedral Si positions, but has Zn in tetrahedral, rather than octahedral coordination. Phase IV is orthorhombic (Pbca) with a = 10.9179(4), b = 9.6728(4), c = 6.1184(2) Å. It also consists of tetrahedrally coordinated Zn and Si and features unique edge-shared Zn2O6 dimers. The volumes per formula under ambient condition for phases III and IV are both somewhat larger than that of the lower-pressure polymorph, phase II, suggesting that the two phases may have undergone structural changes during temperature quench and/or pressure release.

AB - We report the crystal structures determined under ambient condition for two Zn2SiO4 polymorphs synthesized at 6.5 GPa and 1,273 K (phase III) and 8 GPa and 1,273 K (phase IV) and also compare their 29Si MAS NMR spectroscopic characteristics with those of other Zn2SiO4 polymorphs (phases I, II and V). Electron microprobe analysis revealed that both of phases III and IV are stoichiometric like the lower-pressure polymorphs (phases I and II), contrary to previous report. The crystal structures were solved using an ab initio structure determination technique from synchrotron powder X-ray diffraction data utilizing local structural information from 29Si MAS NMR as constraints and were further refined with the Rietveld technique. Phase III is orthorhombic (Pnma) with a = 10.2897(5), b = 6.6711(3), c = 5.0691(2) Å. It is isostructural with the high-temperature (Zn1.1Li0.6Si0.3)SiO4 phase and may be regarded as a 'tetrahedral olivine' type that resembles the 'octahedral olivine' structure in the (approximately hexagonally close packed) oxygen arrangement and tetrahedral Si positions, but has Zn in tetrahedral, rather than octahedral coordination. Phase IV is orthorhombic (Pbca) with a = 10.9179(4), b = 9.6728(4), c = 6.1184(2) Å. It also consists of tetrahedrally coordinated Zn and Si and features unique edge-shared Zn2O6 dimers. The volumes per formula under ambient condition for phases III and IV are both somewhat larger than that of the lower-pressure polymorph, phase II, suggesting that the two phases may have undergone structural changes during temperature quench and/or pressure release.

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