分数坐标（晶体）-CSDN博客

本文链接：https://blog.csdn.net/weixin_40248634/article/details/140019441

In crystallography, a fractional coordinate system (crystal coordinate system) is a coordinate system in which basis vectors used to the describe the space are the lattice vectors of a crystal (periodic) pattern. The selection of an origin and a basis define a unit cell, a parallelotope (i.e., generalization of a parallelogram (2D) or parallelepiped (3D) in higher dimensions) defined by the lattice basis vectors $\mathbf {a} _{1},\mathbf {a} _{2},\dots ,\mathbf {a} _{d}$ where 𝑑 is the dimension of the space. These basis vectors are described by lattice parameters (lattice constants) consisting of the lengths of the lattice basis vectors $a_{1},a_{2},\dots ,a_{d}$ and the angles between them $\alpha _{1},\alpha _{2},\dots ,\alpha _{\frac {d(d-1)}{2}}$

Most cases in crystallography involve two- or three-dimensional space. In the three-dimensional case, the basis vectors $\mathbf {a} _{1},\mathbf {a} _{2},\mathbf {a} _{3}$ are commonly displayed as $\mathbf {a} ,\mathbf {b} ,\mathbf {c}$ with their lengths denoted by $a,b,c$ , respectively, and the angles denoted by $\alpha ,\beta ,\gamma$ , where conventionally, $\alpha$ is the angle between $\mathbf {b}$ and $\mathbf {c}$ , $\beta$ is the angle between $\mathbf {c}$ and 𝑎 and 𝛾 is the angle between 𝑎 and 𝑏.
在这里插入图片描述
由三个晶格基向量定义的三维晶胞（以虚线表示）
$\mathbf{a}_{1},\mathbf{a}_{2},\mathbf{a}_{3}$ 在笛卡尔坐标系中显示。

通常，为了描述晶体内的坐标，我们使用所谓的分数坐标。分数坐标使用晶格向量作为基础，而绝对坐标则使用欧几里得空间作为基础。这使得描述两个仅在晶格值上不同的相似结构变得更容易。除非另有说明，否则任何列出的坐标都是分数坐标。

晶体结构

晶体结构被定义为晶体内原子的空间分布，通常以无限晶体图案的概念建模。无限晶体图案是指与晶体相对应的无限 3D 周期阵列，其中阵列周期的长度不能任意小。使晶体结构与自身重合的几何偏移称为晶体结构的对称平移（平移）。与此偏移相关的矢量称为平移矢量 t 由于晶体结构具有周期性，因此平移向量的所有整数线性组合本身也是平移向量
$\mathbf {t} =c_{1}\mathbf {t} _{1}+c_{2}\mathbf {t} _{2}{\text{ where }}c_{1},c_{2}\in \mathbb {Z}$