Abstract
How the nature of chemical bonds in silicates governs their structural and physical properties has long been of interest. Experimentally, the bonding in silicates can be investigated using spectroscopy and by mapping electron density distributions with X-ray and neutron diffraction. Since the 1970s, there has also been much effort directed towards the study of bonding from first-principles electronic structure calculations using molecular orbital and band theory. This chapter will review the experimental and theoretical investigations on the nature of the Si—O bond.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Boisen MB Jr, Gibbs GV (1987) A method for calculating fractional s-character for bonds of tetrahedral oxyanions in crystals. Phys Chem Mineral 14: 373–376
Bleam WF, Hoffmann R (1988) Orbital interactions in phyllosilicates: pertrubations of an idealized two-dimensional, infinite silicate frame. Phys Chem Mineral 15: 398–408
Burdett JK (1982) Predictions of structure of complex solids. Adv Chem Phys 49: 47–112
Coppens EP, Hall MB (eds) (1982) Electron distributions and the chemical bond. Plenum Press, New York
Dikov YuP. Rekharsky VI, Gutzev Gl, Dolin SP, Levin AA (1986) Model investigation of electronic structure of some silicate clusters by DVM-Xα. Phys Chem Mineral 13: 48–60
Dovesi R, Pisani C, Roetti C (1987) The electronic structure of α-quartz. A periodic Hartree- Fock calculation. J Chem Phys 86: 6967–6971
Downs JW, Gibbs GV (1981) The role of the BeOSi bond in the structures of beryllosilicate minerals. Am Mineral 66: 819–826
Downs JW, Gibbs GV (1987) An exploratory examination of the electron density and electrostatic potential of phenakite. Am Mineral 72: 769–777
Fisher B, Pollak RA, Distefano TH, Grobman WD (1977) ELectronic structure of SiO2, SixGe1-xO2 and GeO2 from photoemission spectroscopy. Phys Rev B 15: 3193–3199
Geisinger KL, Gibbs GV, Navrotsky A (1985) A molecular orbital study of bond length and angle variations in framework structures. Phys Chem Mineral 11: 266–283
Gibbs GV (1982) Molecules as models for bonding in silicates. Am Mineral 67: 421–450
Gibbs GV, Boisen MB Jr (1986) Molecular mimicry of structure and electron density distributions in minerals. Mat Res Soc Symp Proc 73: 515–527
Hargittai M, Hargittai I (1987) Gas-solid molecular structure differences. Phys Chem Mineral 14: 413–425
Harrison WA (1980) Electronic structure and the properties of solids. Freeman, San Francisco
Hoffmann R (1988) Soilds and surfaces: a chemist’s view of bonding in extended structures. VCH, New York
Jackson MD, Hem RJ, Gordon RG (1985) Recent advances in electron gas theory for minerals. Trans Am Geophys Union 66: 357
Jackson MD, Gordon RG (1985) MEG investigation of low pressure silica-shell model for polarization. Phys Chem Mineral 16: 212–220
Lasaga AC, Gibbs GV (1988) Quantum mechanical potential surfaces and calculations on minerals and molecular clusters. Phys Chem Mineral 16: 29–41
Liebman JF, Greenberg A (eds) (1987) Molecular structure and energetics. Deerfield Beach ( FL ), New York
McMillan PF, Hess AC (1990) Ab initio valence force field calculations for quartz. Phys Chem Mineral 17: 97–107
Newton MD, Gibbs GV (1980) Ab initio calculated geometries and charge distributions for H4SiO4 and H6Si2O7 compared with experimental values for silicates and siloxanes. Phys Chem Mineral 6: 221–246
O’Keeffe M, Navrotsky A (eds) (1981) Structure and bonding in crystals. Academic Press, New York
O’Keeffe M, Domenges B, Gibbs GV (1985) Ab initio molecular orbital calculations on phosphates: comparison with silicates. J Phys Chem 89: 2304–2309
Pantelides ST (1977) Recent advances in the theory of electronic structure of Si02. Comm Sol State Phys 8: 55–60
Post J, Burnham CW (1986) Ionic models of mineral structures and energies in the electron gas approxmation: Ti02 polymorphs, quartz, forsterite, diopside. Am Mineral 71: 142–150
Tamada O, Tanaka K (1988) Molecular orbital study (CNDO/2) of cation charge in forsterite (α-Mg2SiO4). Mineral J 14: 12–20
Tossell J A (1984) A qualitative MO model for bridging bond angle variations in minerals. Phys Chem Mineral 11: 81–84
Tossell J A, Gibbs GV (1978) The use of molecular-orbital calculations on model systems for the predicition of bridging-bond-angle variations in siloxanes, silicates, silicon nitrides and silicon sulfides. Acta Cryst A34: 463–472
Tossell JA, Lazzeretti P (1986) Ab initio calculations of 29Si NMR chemical shifts for some gas phase and solid stata silicon fluorides and oxides. J Chem Phys 84: 369–374
Tossell J A, Vaughan DJ (1991) Theoretical geochemistry: applications of quantum mechanics in the earth and mineral sciences. Oxford Univ Press, England
Vaughan JD (1986) Chemical bonding in minerals. In: Meth Spectroscop Appi Miner V.2, Paris
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1994 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Dubrovinsky, S., Sherman, D.M. (1994). Chemical Bonding in Silicates. In: Marfunin, A.S. (eds) Advanced Mineralogy. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78523-8_19
Download citation
DOI: https://doi.org/10.1007/978-3-642-78523-8_19
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-78525-2
Online ISBN: 978-3-642-78523-8
eBook Packages: Springer Book Archive