2.2 To calculate the effective no. of atom , coordination no., paking factor ,c/a ratio of h.c.p. structure?

Effective atomic number

Effective atomic number has two different meanings: one that is the effective nuclear charge of an atom, and one that calculates the average atomic number for a compound or mixture of materials.
.For

a compound or mixture

An alternative definition of the effective atomic number is one quite different to that described above. The atomic number of a material exhibits a strong and fundamental relationship with the nature of radiation interactions within that medium. There are numerous mathematical descriptions of different interaction processes that are dependent on the atomic number, Z. When dealing with composite media (i.e. a bulk material composed of more than one element), one therefore encounters the difficulty of defining Z. An effective atomic number in this context is equivalent to the atomic number but is used for compounds (e.g. water) and mixtures of different materials (such as tissue and bone). This is of most interest in terms of radiation interaction with composite materials. For bulk interaction properties, it can be useful to define an effective atomic number for a composite medium and, depending on the context, this may be done in different ways. Such methods include (i) a simple massweighted average, (ii) a power-law type method with some (very approximate) relationship to radiation interaction properties or (iii) methods involving calculation based on interaction cross sections. The latter is the most accurate approach (Taylor 2012), and the other more simplified approaches are often inaccurate even when used in a relative fashion for comparing materials. In many textbooks and scientific publications, the following - simplistic and often dubious - sort of method is employed. One such proposed formula for the effective atomic number, Zeff, is as follows[citation needed]:

where is the fraction of the total number of electrons associated with each element, and is the atomic number of each element. An example is that of water (H2O), made up of two hydrogen atoms (Z=1) and one oxygen atom (Z=8), the total number of electrons is 1+1+8 = 10, so the fraction of electrons for the two hydrogens is (2/10) and for the one oxygen is (8/10). So the Zeff for water is:

The effective atomic number is important for predicting how photons interact with a substance, as certain types of photon interactions depend on the atomic number. The exact formula, as well as the exponent 2.94, can depend on the energy range being used. As such, readers are reminded that this approach is of very limited applicability and may be quite misleading. This 'power law' method, while commonly employed, is of questionable appropriateness in contemporary scientific applications within the context of radiation interactions in heterogeneous media. This approach dates back to the late 1930s when photon sources were restricted to low-energy x-ray units (Mayneord 1937). The exponent of 2.94 relates to an empirical formula for the photoelectric process which incorporates a constant of 2.64 x 10-26, which is in fact not a constant but rather a function of the photon energy. A linear relationship between Z2.94 has been shown for a limited number of compounds for low-energy x-rays, but within the same publication it is shown that many compounds do not lie on the same trendline (Spiers et al. 1946). As such, for polyenergetic photon sources (in particular, for applications such as radiotherapy), the effective atomic number varies significantly with energy (Taylor et al. 2008). As shown by Taylor et al. (2008), it is possible to obtain a much more accurate single-valued Zeff by weighting against the spectrum of the source. The effective atomic number for electron interactions may be calculated with a similar approach; see for instance Taylor et al.2009 and Taylor 2011. The cross-section based approach for determining Zeff is obviously much more complicated than the simple power-law approach described above, and this is why freely-available software has been developed for such calculations (Taylor et al.2012).

Coordination number
In chemistry and crystallography, the coordination number of a central atom in a molecule or crystal is the number of its nearest neighbours. This number is determined somewhat differently for molecules than for crystals.
In chemistry, the emphasis is on bonding structure in molecules or ions and the coordination number of an atom is determined by simply counting the other atoms to which it is bonded (by either single or multiple bonds). For example, [Cr(NH3)2Cl2Br2]1- has Cr3+ as its central cation, which has a coordination number of 6.

However the solid-state structures of crystals often have less clearly defined bonds, so a simpler model is used, in which the atoms are represented by touching spheres. In this model the coordination number of an atom is the number of other atoms that it touches. For an atom in the interior of a crystal lattice, the number of atoms touching the given atom is the bulk coordination number; for an atom at

a surface of a crystal, this is the surface coordination number.

Chemistry usage
In chemistry, coordination number (c.n.), defined originally in 1893 by Alfred Werner, is the total number of neighbours of a central atom in a molecule or ion.[1][2] Although a carbon atom has four chemical bonds in most stable molecules, the coordination number of each carbon is four in methane (CH4), three in ethylene (H2C=CH2, each C is bonded to 2H + 1C = 3 atoms), and two in acetylene. In effect we count the first bond (or sigma bond) to each neighbouring atom, but not the other bonds (pi bonds). In inorganic chemistry also, only the first or sigma bond between each ligand and the central atom counts, but not any pi bonds to the same ligands. In tungsten hexacarbonyl, W(CO)6, the coordination number of tungsten (W) is counted as six although pi as well as sigma bonding is important in such metal carbonyls. Examples of high coordination number complexes are the ions formed by uranium and thorium with bidentate nitrate ion ligands, U(NO3)62 and Th(NO3)62. Here each nitrate ligand is bound to the metal by two oxygen atoms, so that the total coordination number of the U or Th atom is 12. When the surrounding ligands are smaller than the central atom, even higher coordination numbers may be possible. Onecomputational chemistry study predicted a particularly stable PbHe152+ ion composed of a central lead ion coordinated with no fewer than 15 helium atoms.[3]

Crystallography usage

BCC structure of iron. For greater visibility the atoms are indicated by points rather than touching spheres.

In materials science, the bulk coordination number of a given atom in the interior of a crystal lattice is the number of atoms touching the given atom. Iron at 20 C has a body-centered cubic (BCC) crystal in which each interior iron atom occupies the centre of a cube formed by eight neighbouring iron atoms. The bulk coordination number for this structure is therefore 8. The highest bulk coordination number is 12, found in both hexagonal close-packed (HCP) and cubic close-packed (CCP) (also known as face-centered cubic or FCC) structures. This value of 12 corresponds to the theoretical limit of the kissing number problem when all spheres are identical.

One layer of a graphite crystal (graphene) with carbon atoms and C-C bonds shown in black.

The two most common allotropes of carbon have different coordination numbers. In diamond, each carbon atom is at the centre of a tetrahedron formed by four other carbon atoms, so the coordination number is four, as for methane. Graphite is made of two-dimensional layers in which each carbon is covalently bonded to three other carbons. Atoms in other layers are much further away and are not nearest neighbours, so the coordination number of a carbon atom in graphite is 3 as in ethylene.

Calcium fluoride unit cell. In this image the Ca2+(gray) and F-(green) ions are shown as touching spheres

Simple ionic structures are described by two coordination numbers, one for each type of ion. Calcium fluoride (CaF2) is an (8, 4) structure, meaning that eachcation Ca2+ is surrounded by eight F anion neighbors, and each anion F by four Ca2+. Forsodium chloride (NaCl), the numbers of cations and anions are equal, and both coordination numbers are six so that the structure is (6, 6).

For an atom at a surface of a crystal, the surface coordination number is always less than the bulk coordination number. The surface coordination number is dependent on the Miller indices of the surface. In a body-centered cubic (BCC) crystal, the bulk coordination number is 8, whereas, for the (100) surface, the surface coordination number is 4.

Atomic packing factor

In crystallography, atomic packing factor (APF) or packing fraction is the fraction of volume in a crystal structure that is occupied byatoms. It is dimensionless and always less than unity. For practical purposes, the APF of a crystal structure is determined by assuming that atoms are rigid spheres. The radius of the spheres is taken to be the maximal value such that the atoms do not overlap. For one-component crystals (those that contain only one type of atom), the APF is represented mathematically by

where Natoms is the number of atoms in the unit cell, Vatom is the volume of an atom, and Vunit cell is the volume occupied by the unit cell. It can be proven mathematically that for one-component structures, the most dense arrangement of atoms has an APF of about 0.74. In reality, this number can be higher due to specific intermolecular factors. For multiple-component structures, the APF can exceed 0.74.

Worked out example

]Body-centered

cubic crystal structure

BCC structure

The primitive unit cell for the body-centered cubic (BCC) crystal structure contains several fractions taken from nine atoms: one on each corner of the cube and one atom in the center. Because the volume of each corner atom is shared between adjacent cells, each BCC cell contains two atoms. Each corner atom touches the center atom. A line that is drawn from one corner of the cube through the center and to the other corner passes through 4r, where r is the radius of an atom. By geometry, the length of the diagonal is a3. Therefore, the length of each side of the BCC structure can be related to the radius of the atom by

Knowing this and the formula for the volume of a sphere, it becomes possible to calculate the APF as follows:

Hexagonal close-packed crystal structure

HCP structure

For the hexagonal close-packed (HCP) structure the derivation is similar. Here the unit cell is a hexagonal prism containing six atoms. Let a be the side length of its base and c be its height. Then:

It is then possible to calculate the APF as follows:

APF of common structures

By similar procedures, the ideal atomic packing factors of all crystal structures can be found. The common ones are collected here as reference, rounded to the nearest hundredth.

Simple cubic: 0.52 Body-centered cubic: 0.68 Hexagonal close-packed: 0.74 Face-centered cubic: 0.74 Diamond cubic: 0.34

cell axial ratio Hexagonal close packed

In the ideal hcp structure the unit cell axial ratio is ~ 1.633, However there are deviations from this in some metals where the unit cell is distorted in one direction but the structure still retains the hcp space groupremarkable all the elements have a ratio of lattice parameters c/a < 1.633 (best are Mg and Co and worst Be with c/a ~ 1.568). In others like Zn and Cd the deviations from the ideal change the symmetry of the structure and these have a lattice parameter ratio c/a > 1.85