Lattices and Crystals

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    Lattices and crystals

    Real and reciprocal space

    Definition

    Base of direct space lattice a1, a2, a3 Base of reciprocal space b1, b2, b3, with ai bj= 2 lj.

    The base vectors are often named as

    Real space (a,b,c) Reciprocal space (a*,b*,c*)

    The orthogonality conditions are then written as

    a*a = a*c = b*a = b*c = c*a = c*b = 0

    a*a = b*b = c*c = 1

    Reciprocal base vectors are obtained as

    a* = 2 bxc/V,

    b*= 2 cxa/V,

    c*= 2 axb/V,

    where V is the volume of the unit cell V = abxc.

    The volume of the reciprocal cell V* = 1/V.

    How the lattice vectors are presented in the base a, b, and c?

    Lattice vectors are R = p a + q b + r c, where r, q, and q are integers.

    Reciprocal lattice vector are then G = ha* + kb* + lc*

    The components h, k, and l are also integers.

    1-dimensional

    R = n a

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    G = h a*Length a* = 2/a

    2-dimensional

    R = n a + m b G = h a* + kb*

    Example. Two dimensional cubic structure

    3-dimensional

    R = p a + q b + r c

    G = ha* + kb* + lc*

    Miller indices

    One can show that for the reciprocal lattice vector G the Laue conditions hold:

    GRn= 2 (hq+kp+lr) = 2 integer.

    Thus the diffraction maxima are obtained when

    q=G.

    This is equivalent to Braggs law

    2d sin = .

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    The integers h, k, l, the coordinates of lattice points in the reciprocal space, are called the Miller

    indices.

    If the Miller indices of a plane are (hkl), then the plane makes fractional intercepts of 1/h, 1/k, 1/l

    with the axes, and, if the axial lengths are a, b, c, the plane makes actual intercepts of a/h, b/k,

    c/l.

    Example. Two-dimensional lattice planes 10 and 21

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    Conventions in International tables of crystallography

    Lattice planes (hkl)

    Reflection hkl Direction [hkl]

    Structure factor of the unit cell

    Let the unit cell contain N atoms. The positions of the atoms are (xj, yj, zj), j = 1...N. The

    structure factor may be computed as

    Fhkl= j =1N fjexp(2 i(hxj + kyj + lzj)).

    It gives the intensities for the reflections hkl.

    The intensity is the square of the structure factor.

    For correspondence to experimental data the intensity should be multiplied by polarization and

    absorption factors.

    http://www.ruppweb.org/Xray/comp/strufac.htm

    Linear algebra properties

    Reciprocal lattice vector Ghkl is perpendicular to the plane with Miller indices (hkl)

    Consider two, not parallel vectors in the plane (hkl):

    v1 = c/l - a/h, v2 = a/h - b/k.

    Any vector v in the plane can be written as

    v = e1v1+e2v2

    Gv = (ha* + kb* + lc*)(e1/l c-e1/h a + e2/ha-e2/k b)

    = (ha* + kb* + lc*)((e2-e1)/h a - e2/k b + e1/l c)

    = 2(e2 - e1- e2 + e1) = 0

    http://www.ruppweb.org/Xray/comp/strufac.htmhttp://www.ruppweb.org/Xray/comp/strufac.htmhttp://www.ruppweb.org/Xray/comp/strufac.htm
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    Spacing of the lattice planes |Ghkl| = 2/dhkl

    The plane spacing is the distance of the plane from the origin. Let n be a unit vector

    perpendicular to the plane (hkl). The distance may be computed with of any vector pointing

    from the origin to the plane, e.g. the vector a/h, as

    dhkl = an/h

    (projection). The vector n can be written as

    n=Ghkl/|Ghkl|.

    Thus dhkl = aGhkl /|Ghkl|/h = a(ha*+kb*+lc*)/|Ghkl| /h = 2/ |Ghkl|.

    Metric matrices g and g*

    The elements of the metric matrix g are

    g11 = aa, g12 = ab, g13= ac

    g21 = ba, g22 = bb, g23 = bc

    g31 = ca, g32 = cb, g33 = cc

    det(g) = V2

    The matrix g* is defined analogously in terms of the reciprocal base (a*,b*,c*). The matrix g* is

    the inverse of the matrix g:

    g* = inv(g).

    This is useful when computing e.g. distances of points presented in the lattice coordinate system.

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    Angles between reciprocal base vectors

    The angles may be computed using the dot product, for instance

    b*c* = 2(cxa)(axb)/V2

    Inserting the angles between the lattice vectors and using the formula (AxB)(CxD) =

    (AC)(BD)-(AD)(BC) one obtains

    cos(*) = (cos cos - cos)/(sin sin).

    The length of the vector in base (a,b,c)

    Vector r = za + yb + zc (column)

    The length of the vector r is |r| = (xtg x)

    1/2

    The square of the length of a vector r given in base (a,b,c) may also be written as

    r2

    = rtgr = x

    2a

    2+ y

    2b

    2+ z

    2c

    2 + 2xyabcos + 2xzaccos + 2yzbccos

    Distance of two atoms at (x1,y1,z1) and (x2,y2,z2) in a unit cell

    By taking the following new variables into use, A = a(x1-x2), B = b(y1-y2), C = c(z1-z2),

    the length of the vector squared

    r2

    = A2

    + B2

    + C2+ 2ABcos + 2ACcos + 2BCcos

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    The angle between two vectors given in the crystal coordinate system

    Two vectors x1, x2 are given in the base (a,b,c). Their angle is

    cos = x1tg

    x2/(|x1||x2|).