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Difference between revisions of "Reflection conditions"

From Online Dictionary of Crystallography

(better Japanese translation: 消滅則(systematic absences) -> 回折条件(reflection conditions))
 
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<Font color="blue"> Conditions de réflexion </Font> (''Fr'').
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<font color="blue">Conditions de réflexion</font> (''Fr''). <font color="red">Auslöschungsgesetze</font> (''Ge''). <font color="black">Condizioni di diffrazione</font> (''It''). <font color="purple">回折条件</font> (''Ja''). <font color="green">Ausencias sistemáticas</font> (''Sp'').
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== Definition ==
 
== Definition ==
  
The reflection conditions describe the conditions of occurence of a reflection (structure factor not systematically zero). There are two types of systematic reflection conditions for diffraction of crystals by radiation:
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The reflection conditions describe the conditions of occurrence of a reflection (structure factor not systematically zero). There are two types of systematic reflection conditions for diffraction of crystals by radiation:
  
 
(1) ''General conditions''. They apply to all Wyckoff positions of a space group, ''i.e.'' they are always obeyed, irrespective of which Wyckoff positions are occupied by atoms in a particular crystal structure. They are due to one of three effects:
 
(1) ''General conditions''. They apply to all Wyckoff positions of a space group, ''i.e.'' they are always obeyed, irrespective of which Wyckoff positions are occupied by atoms in a particular crystal structure. They are due to one of three effects:
*''Centred cells''.
 
  
The resulting conditions apply to the whole three-dimensional set of reflections hkl. Accordingly, they are called ''integral reflection conditions''. They are given in [[Integral reflection conditions| Table 1]].
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*''Centred cells''
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The resulting conditions apply to the whole three-dimensional set of reflections ''hkl''. Accordingly, they are called ''[[integral reflection conditions]]''. They are given in Table 1.
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<table border cellspacing=0 cellpadding=5 align=center>
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<caption align=top> '''Table 1. Integral reflection conditions for centred cells.''' </caption>
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<tr align=left>
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<th>Reflection<br> condition </th>
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<th>Centring type of cell </th>
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<th>Centring symbol</th>
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</tr>
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<tr align=left>
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<td>None</td> <td> Primitive</td> <td> ''P''<br>
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''R'' (rhombohedral axes)</td>
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</tr>
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<tr align=left>
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<td>''h'' + ''k'' = 2''n''</td> <td>''C''-face centred</td> <td>''C''</td>
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</tr>
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<tr align=left>
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<td>''k'' + ''l'' = 2''n''</td> <td>''A''-face centred</td> <td>''A''</td>
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</tr>
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<tr align=left>
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<td>''l'' + ''h'' = 2''n''</td> <td>''B''-face centred</td> <td>''B''</td>
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</tr>
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<tr align=left>
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<td>''h'' + ''k'' + ''l'' = 2''n''</td> <td>body centred</td> <td>''I''</td>
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</tr>
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<tr align=left>
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<td>''h'' + ''k'', ''h'' + ''l'' and<br>
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''k'' + ''l'' = 2''n'' or:<br>
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''h'', ''k'', ''l'' all odd or all<br>
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even (‘unmixed’)</td> <td>all-face centred</td> <td> ''F''</td>
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</tr>
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<tr align=left>
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<td> &minus; ''h'' + ''k'' + ''l'' = 3''n''</td> <td> rhombohedrally<br>
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centred, obverse<br>
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setting (standard)</td>
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<td rowspan=2>''R'' (hexagonal axes)</td></tr>
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<tr align=left>
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<td> ''h'' &minus; ''k'' + ''l'' = 3''n''</td><td> rhombohedrally<br>
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centred, reverse<br>
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setting </td></tr>
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<tr align=left>
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<td> ''h'' &minus; ''k'' = 3''n''</td> <td>hexagonally centred</td> <td> ''H''</td></tr>
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<tr align=left>
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<td> ''h'' + ''k'' + ''l'' = 3''n''</td> <td> D centred</td><td>D</td></tr>
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</table>
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*''Glide planes''
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The resulting conditions apply only to two-dimensional sets of reflections, ''i.e.'' to reciprocal-lattice nets containing the origin (such as ''hk''0, ''h''0''l'', 0''kl'', ''hhl''). For this reason,
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they are called ''[[zonal reflection conditions]]''. For instance, for a glide plane parallel to (001):
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<table border cellspacing=0 cellpadding=5 align=center>
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<tr>
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<th>Type of reflection</th><th>Reflection condition</th> <th>Glide vector</th><th>Glide plane</th> </tr>
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<tr> <td rowspan=4>0''kl''</td> <td>''k'' = 2 ''n''</td> <td>'''b'''/2</td><td> ''b''</td></tr>
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<tr>
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<td>''l'' = 2 ''n''</td><td>'''c'''/2</td> <td> ''c''</td></tr>
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<tr>
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<td>''k'' + ''l'' = 2 ''n''</td><td>'''b'''/2 + '''c'''/2</td> <td> ''n''</td></tr>
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<tr>
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<td>''k'' + ''l'' = 4 ''n''<br>''k'', ''l'' = 2''n''</td><td>'''b'''/4 &plusmn; '''c'''/4</td> <td> ''d''</td></tr>
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</table>
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The zonal reflection conditions are listed in Table 2.1.3.7 of ''International Tables for Crystallography, Volume A'', 6th edition.
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*''Screw axes''
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The resulting conditions apply only to one-dimensional sets of reflections, ''i.e.'' reciprocal-lattice rows containing the origin (such as ''h''00, 0''k''0, 00''l''). They are called ''[[serial reflection conditions]]''. For instance, for a screw axis parallel to [001], the reflection conditions are:
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<table border cellspacing=0 cellpadding=5 align=center>
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<tr>
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<th>Type of reflection</th><th>Reflection condition</th> <th>Screw vector</th><th>Screw axis</th> </tr>
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<tr> <td rowspan=2>00''l''</td> <td>''l'' = 2 ''n''</td> <td>'''c'''/2</td><td> 2<sub>1</sub>; 4<sub>2</sub></td></tr>
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<tr>
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<td>''l'' = 4 ''n''</td><td>'''c'''/4</td> <td> 4<sub>1</sub>; 4<sub>3</sub></td></tr>
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<tr> <td rowspan=3>000''l''</td> <td>''l'' = 2 ''n''</td> <td>'''c'''/2</td><td> 6<sub>3</sub> </td></tr>
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<tr>
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<td>''l'' = 3 ''n''</td> <td>'''c'''/3</td><td> 4<sub>1</sub>; 3<sub>1</sub>; 3<sub>2</sub>; 6<sub>2</sub>; 6<sub>4</sub></td></tr>
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<tr>
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<td>''l'' = 6 ''n''</td><td>'''c'''/6</td><td>6<sub>1</sub>;6<sub>5</sub></td/tr>
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</table>
  
*''Glide planes''.
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The serial reflection conditions are listed in Table 2.1.3.7 of ''International Tables for Crystallography, Volume A'', 6th edition.  
The resulting conditions apply only to twodimensional sets of reflections, ''i.e.'' to reciprocal-lattice nets containing the origin (such as hk0, h0l, 0kl, hhl). For this reason,
 
they are called ''zonal reflection conditions''. They are listed in Table 2.2.13.2 of ''International Tables of Crystallography, Volume A''.
 
*''Screw axes''.
 
The resulting conditions apply only to onedimensional sets of reflections, ''i.e.'' reciprocal-lattice rows containing the origin (such as h00, 0k0, 00l). They are called ''serial
 
reflection conditions''. They are listed in Table 2.2.13.2 of ''International Tables of Crystallography, Volume A''.  
 
  
(2) ''Special conditions'' (‘extra’ conditions). They apply only to special Wyckoff positions and occur always in addition to the general conditions of the space group.
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(2) ''Special conditions'' ('extra' conditions). They apply only to special Wyckoff positions and occur always in addition to the general conditions of the space group.
  
 
==See also ==
 
==See also ==
  
Section 2.2.13 of ''International Tables of Crystallography, Volume A''
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*Chapter 1.6.4 of ''International Tables for Crystallography, Volume A'', 6th edition
  
----
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[[Category:X-rays]]
[[Category:X-rays]]<br>
 

Latest revision as of 15:59, 24 February 2019

Conditions de réflexion (Fr). Auslöschungsgesetze (Ge). Condizioni di diffrazione (It). 回折条件 (Ja). Ausencias sistemáticas (Sp).


Definition

The reflection conditions describe the conditions of occurrence of a reflection (structure factor not systematically zero). There are two types of systematic reflection conditions for diffraction of crystals by radiation:

(1) General conditions. They apply to all Wyckoff positions of a space group, i.e. they are always obeyed, irrespective of which Wyckoff positions are occupied by atoms in a particular crystal structure. They are due to one of three effects:

  • Centred cells

The resulting conditions apply to the whole three-dimensional set of reflections hkl. Accordingly, they are called integral reflection conditions. They are given in Table 1.

Table 1. Integral reflection conditions for centred cells.
Reflection
condition
Centring type of cell Centring symbol
None Primitive P
R (rhombohedral axes)
h + k = 2n C-face centred C
k + l = 2n A-face centred A
l + h = 2n B-face centred B
h + k + l = 2n body centred I
h + k, h + l and

k + l = 2n or:
h, k, l all odd or all

even (‘unmixed’)
all-face centred F
h + k + l = 3n rhombohedrally

centred, obverse

setting (standard)
R (hexagonal axes)
hk + l = 3n rhombohedrally

centred, reverse

setting
hk = 3n hexagonally centred H
h + k + l = 3n D centredD
  • Glide planes

The resulting conditions apply only to two-dimensional sets of reflections, i.e. to reciprocal-lattice nets containing the origin (such as hk0, h0l, 0kl, hhl). For this reason, they are called zonal reflection conditions. For instance, for a glide plane parallel to (001):

Type of reflectionReflection condition Glide vectorGlide plane
0kl k = 2 n b/2 b
l = 2 nc/2 c
k + l = 2 nb/2 + c/2 n
k + l = 4 n
k, l = 2n
b/4 ± c/4 d

The zonal reflection conditions are listed in Table 2.1.3.7 of International Tables for Crystallography, Volume A, 6th edition.

  • Screw axes

The resulting conditions apply only to one-dimensional sets of reflections, i.e. reciprocal-lattice rows containing the origin (such as h00, 0k0, 00l). They are called serial reflection conditions. For instance, for a screw axis parallel to [001], the reflection conditions are:

Type of reflectionReflection condition Screw vectorScrew axis
00l l = 2 n c/2 21; 42
l = 4 nc/4 41; 43
000l l = 2 n c/2 63
l = 3 n c/3 41; 31; 32; 62; 64
l = 6 nc/661;65

The serial reflection conditions are listed in Table 2.1.3.7 of International Tables for Crystallography, Volume A, 6th edition.

(2) Special conditions ('extra' conditions). They apply only to special Wyckoff positions and occur always in addition to the general conditions of the space group.

See also

  • Chapter 1.6.4 of International Tables for Crystallography, Volume A, 6th edition