In solid state chemistry, the fluorite structure refers to a common motif for compounds with the formula MX2. [1] [2] The X ions occupy the eight tetrahedral interstitial sites whereas M ions occupy the regular sites of a face-centered cubic (FCC) structure. Many compounds, notably the common mineral fluorite (CaF2), adopt this structure.
Many compounds with formula M2X have an antifluorite structure. In these the locations of the anions and cations are reversed relative to fluorite (an anti-structure); the anions occupy the FCC regular sites whereas the cations occupy the tetrahedral interstitial sites. For example, magnesium silicide, Mg2Si, has a lattice parameter of 6.338 Å with magnesium cations occupying the tetrahedral interstitial sites, in which each silicide anion is surrounded by eight magnesium cations and each magnesium cation is surrounded by four silicide anions in a tetrahedral fashion. [3]
Material | Lattice constant (Å) | Crystal structure |
---|---|---|
BaF2 | 6.196 | Fluorite (FCC) |
β-PbF2 | 5.94 | Fluorite (FCC) |
PuO2 | 5.399 | Fluorite (FCC) |
SrF2 | 5.7996 | Fluorite (FCC) |
UO2 | 5.47065 | Fluorite (FCC) |
CaF2 | 5.463 | Fluorite (FCC) |
ZrO2 | 5.14 | Fluorite (FCC) |
K2O | 6.449 | Antifluorite (FCC) |
K2S | 7.406 | Antifluorite (FCC) |
Li2O | 4.61 | Antifluorite (FCC) |
Na2O | 5.55 | Antifluorite (FCC) |
Na2S | 6.54 | Antifluorite (FCC) |
Rb2O | 6.74 | Antifluorite (FCC) |
Mg2Si | 6.338 | Antifluorite (FCC) |
Crystallography is a powerful tool to investigate the structures of crystalline materials. It is important to understand the crystal structure of materials to form structure-property relationships. These relationships can help predict the behavior of crystalline materials, as well as introduce the ability to tune their properties. Calcium fluoride is a classic example of a crystal with a fluorite structure. Crystallographic information can be collected via x-ray diffraction, providing information on the locations of electron density within a crystal structure. Using modern software such as Olex2, [4] one can solve a crystal structure from crystallographic output files.
In calcium fluoride, the calcium cations are surrounded by fluorine anions that occupy the tetrahedral sites, with an 8:4 coordination number, fluorine to calcium. This ratio is consistent with the stoichiometry of the compound, where the ratio of fluorine to calcium is 2:1. This relationship can be visualized as a cubic array of anions surrounding the calcium cations.
Beyond the until cell, the extended crystal structure of fluorite continues packing in a face-centered cubic (fcc) packing structure (also known as cubic close-packed or ccp). [5] This pattern of spherical packing follows an ABC pattern, where each successive layer of spheres settles on top of the adjacent hole of the lattice. In contrast, hexagonal close-packed (hcp), are successively layered with an ABAB pattern. These two types of packing are the most closely packed forms of spherical packing. [6]
In chemistry, a carbide usually describes a compound composed of carbon and a metal. In metallurgy, carbiding or carburizing is the process for producing carbide coatings on a metal piece.
Fluorite (also called fluorspar) is the mineral form of calcium fluoride, CaF2. It belongs to the halide minerals. It crystallizes in isometric cubic habit, although octahedral and more complex isometric forms are not uncommon.
In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions, or molecules in a crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter.
In crystallography, the cubiccrystal system is a crystal system where the unit cell is in the shape of a cube. This is one of the most common and simplest shapes found in crystals and minerals.
Calcium fluoride is the inorganic compound of the elements calcium and fluorine with the formula CaF2. It is a white solid that is practically insoluble in water. It occurs as the mineral fluorite (also called fluorspar), which is often deeply coloured owing to impurities.
Magnesium fluoride is an inorganic compound with the formula MgF2. The compound is a white crystalline salt and is transparent over a wide range of wavelengths, with commercial uses in optics that are also used in space telescopes. It occurs naturally as the rare mineral sellaite.
Magnesium silicide, Mg2Si, is an inorganic compound consisting of magnesium and silicon. As-grown Mg2Si usually forms black crystals; they are semiconductors with n-type conductivity and have potential applications in thermoelectric generators.
Ammonium fluoride is the inorganic compound with the formula NH4F. It crystallizes as small colourless prisms, having a sharp saline taste, and is highly soluble in water. Like all fluoride salts, it is moderately toxic in both acute and chronic overdose.
Scandium(III) fluoride, ScF3, is an ionic compound. This salt is slightly soluble in water but dissolves in the presence of excess fluoride to form the ScF63− anion.
In materials science, an interstitial defect is a type of point crystallographic defect where an atom of the same or of a different type, occupies an interstitial site in the crystal structure. When the atom is of the same type as those already present they are known as a self-interstitial defect. Alternatively, small atoms in some crystals may occupy interstitial sites, such as hydrogen in palladium. Interstitials can be produced by bombarding a crystal with elementary particles having energy above the displacement threshold for that crystal, but they may also exist in small concentrations in thermodynamic equilibrium. The presence of interstitial defects can modify the physical and chemical properties of a material.
Bismuth(III) fluoride or bismuth trifluoride is a chemical compound of bismuth and fluorine. The chemical formula is BiF3. It is a grey-white powder melting at 649 °C.
Tin(IV) fluoride is a chemical compound of tin and fluorine with the chemical formula SnF4 and is a white solid with a melting point above 700 °C.
Ammonium fluorosilicate (also known as ammonium hexafluorosilicate, ammonium fluosilicate or ammonium silicofluoride) has the formula (NH4)2SiF6. It is a toxic chemical, like all salts of fluorosilicic acid. It is made of white crystals, which have at least three polymorphs and appears in nature as rare minerals cryptohalite or bararite.
Difluorides are chemical compounds with two fluorine atoms per molecule.
The spinels are any of a class of minerals of general formulation AB
2X
4 which crystallise in the cubic (isometric) crystal system, with the X anions arranged in a cubic close-packed lattice and the cations A and B occupying some or all of the octahedral and tetrahedral sites in the lattice. Although the charges of A and B in the prototypical spinel structure are +2 and +3, respectively, other combinations incorporating divalent, trivalent, or tetravalent cations, including magnesium, zinc, iron, manganese, aluminium, chromium, titanium, and silicon, are also possible. The anion is normally oxygen; when other chalcogenides constitute the anion sublattice the structure is referred to as a thiospinel.
Fluorine forms a great variety of chemical compounds, within which it always adopts an oxidation state of −1. With other atoms, fluorine forms either polar covalent bonds or ionic bonds. Most frequently, covalent bonds involving fluorine atoms are single bonds, although at least two examples of a higher order bond exist. Fluoride may act as a bridging ligand between two metals in some complex molecules. Molecules containing fluorine may also exhibit hydrogen bonding. Fluorine's chemistry includes inorganic compounds formed with hydrogen, metals, nonmetals, and even noble gases; as well as a diverse set of organic compounds. For many elements the highest known oxidation state can be achieved in a fluoride. For some elements this is achieved exclusively in a fluoride, for others exclusively in an oxide; and for still others the highest oxidation states of oxides and fluorides are always equal.
In crystallography, interstitial sites, holes or voids are the empty space that exists between the packing of atoms (spheres) in the crystal structure.
Platinum tetrafluoride is the inorganic compound with the chemical formula PtF
4. In the solid state, the compound features platinum(IV) in octahedral coordination geometry.
In crystallography, an anti-structure is obtained from a salt structure by exchanging anion and cation positions.
Ytterbium(II) fluoride is a binary inorganic compound of ytterbium and fluorine with the chemical formula YbF2.