Notation for indexing a crystal direction

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Discussion Overview

The discussion revolves around the notation used for indexing crystal directions, specifically the use of Miller indices and the distinction between lattice vectors and lattice directions. Participants explore the implications of this notation in the context of crystallography, examining whether it represents a direction or a vector and how common factors are treated in indexing.

Discussion Character

  • Exploratory
  • Technical explanation
  • Debate/contested

Main Points Raised

  • Some participants suggest that the notation [111] represents a direction, while others argue it may also be interpreted as a vector, particularly when scaling factors are involved.
  • There is mention of Miller indices, with some participants noting that [hkl] typically refers to directions, while (hkl) refers to planes.
  • A participant points out that in cubic systems, the [hkl] direction is orthogonal to the (hkl) plane, highlighting a specific case where the notation has particular implications.
  • One participant acknowledges a misunderstanding regarding the indexing of directions and clarifies that [hkl] refers to a direction in the direct lattice.
  • Another participant introduces the concept of a 'zone axis' and differentiates between lattice vectors and lattice directions, suggesting that the latter is indexed in simplest whole number ratios.
  • References to external sources are provided to support various claims about the notation and its implications in crystallography.

Areas of Agreement / Disagreement

Participants express differing views on whether the notation represents a direction or a vector, and there is no consensus on the appropriateness of using scaling factors in the notation. The discussion remains unresolved regarding the implications of these notational choices.

Contextual Notes

Some participants note the potential for confusion in the notation, particularly regarding the treatment of common factors and the distinction between directions and vectors. There are references to specific cases, such as cubic systems, that may not generalize to other crystal structures.

etotheipi
Given a crystal basis ##\{\vec{a}, \vec{b}, \vec{c} \}##, the two lattice vectors ##\vec{r}_1 = u_1 \vec{a} + u_2 \vec{b} + u_3 \vec{c}## and ##\vec{r}_2 = 2u_1\vec{a} + 2u_2 \vec{b} + 2u_3 \vec{c}## both obviously point in the same direction whilst ##\vec{r}_2## is twice as long as ##\vec{r}_1##. However, some people drop the common factors and index both as ##[111]##, whilst others seem to keep the common factors and index them as ##[111]## and ##2[111]## respectively.

So, regarding this [...] notation, does it represent a direction or a vector?
 
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Those are (probably?) Miller indexes. If that's the case, [111] represents a plane perpendicular to your ##\vec{r}_1##. Using the indexes to represent vectors and writing something like 2[111] seems like abuse of notation but I'm definitely no crystallographer.

https://en.wikipedia.org/wiki/Miller_index
 
Twigg said:
Those are (probably?) Miller indexes. If that's the case, [111] represents a plane perpendicular to your ##\vec{r}_1##. Using the indexes to represent vectors and writing something like 2[111] seems like abuse of notation but I'm definitely no crystallographer.

https://en.wikipedia.org/wiki/Miller_index

As far as I'm aware, planes are indexed by round brackets, e.g. ##(hkl)##, whilst directions are indexed by square brackets, e.g. ##[uvw]##. Usually it is the ##hkl## that are referred to as Miller indices.

But the ##(hkl)## plane is orthogonal to the reciprocal vector ##h \vec{a}^* + k \vec{b}^* + l\vec{c}^*##. In a simple cubic system, the reciprocal basis equals the direct basis so it turns out that the ##[hkl]## direction in real space is orthogonal to the ##(hkl)## plane for a cubic system only.
 
You're right, I mistakenly thought that [hkl] referred to a plane in the direct lattice, when it really refers to a direction in the direct lattice. Per your question, the wikipedia article seems insistent on [hkl] being a direction, not a vector. Personally, I can see why you might want to abuse notation and talk about [222] = 2[111] for something like, next-nearest neighbors effects. I think context is the key here.
 
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I think I've found an answer! Essentially, a 'lattice vector' and a 'lattice direction (or zone axis)' are two slightly different concepts. The lattice vector is a true vector in the sense of linear algebra and is simply indexed with its components in the usual way, whilst a lattice direction is indexed by dividing through by common factors and given in the simplest whole number ratio:

The term zone axis, more specifically, refers to only the direction of a direct-space lattice vector. For example, since the [120] and [240] lattice vectors share a common direction, their orientations both correspond the [120] zone of the crystal. Just as a set of lattice-planes in direct-space corresponds to a reciprocal-lattice vector in the complementary-space of spatial-frequencies and momenta, a "zone" is defined as a set of reciprocal-lattice planes in frequency-space that corresponds to a lattice-vector in direct-space.

(https://en.wikipedia.org/wiki/Zone_axis)

Lattice directions are written the same way as lattice vectors, in the form [UVW]. The direction in which the lattice vector is pointing is the lattice direction. The difference between lattice directions and lattice vectors is that a lattice vector has a magnitude which can be shown by prefixing the lattice vector with a constant. By convention U, V and W are integers.

(https://www.doitpoms.ac.uk/tlplib/crystallography3/parameters.php)

Also an official reference here:
https://journals.aps.org/pre/authors/crystallographic-notation-h1
 
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