8 votes
Accepted

Pattern X-Ray Diffraction Fitting

You have two different question in the same post. how can I simulate the powder XRD spectra? To just simulate the XRD spectra you can use this answer https://mattermodeling.stackexchange.com/a/146/...
Camps's user avatar
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7 votes
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How are the simulated powder diffraction patterns calculated in CCDC Mercury?

Program's website has this question in FAQ, but it doesn't provide an answer, only refers to a standard textbook. The program doesn't use Debye's formula. This formula uses whole crystal (thousands or ...
marcin's user avatar
  • 1,780
6 votes
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How easy is it to distinguish water from ions in xray crystallography?

This 2017 paper about CheckMyMetal describes in details how one can distinguish various ions from water and other ions. In principle, atomic species could be more effectively determined from anomalous ...
marcin's user avatar
  • 1,780
6 votes

Is there a free online repository where I can download X-ray diffraction (XRD) data?

The Crystallography Open Database is a good database of experimental crystal structures, take a look at their .hkl files which contain structure factors. The Materials Project, a computational ...
Matt Horton's user avatar
  • 1,521
5 votes

1T phase MoS2 CIF File

(A shift of a peak by $\Delta2\theta \approx 4^\circ$ in PXRD may be considered as quite a bit.) For multiple years, there is a website in common by CCDC about the public entries in the CSD file (...
Buttonwood's user avatar
  • 1,579
4 votes

Navigating through the various ceramic characterisation techniques?

Each of the technique you mention is specialized in one characterization type. So, using all those techniques will give you several properties of your materials. There are techniques like powder XRD ...
Camps's user avatar
  • 22.9k
4 votes

Is there a free online repository where I can download X-ray diffraction (XRD) data?

For x-ray diffraction and Raman spectroscopy data of minerals, you may try https://rruff.info/ According to their site, "The RRUFF™ Project is creating a complete set of high quality spectral ...
Claudio's user avatar
  • 413
4 votes
Accepted

Order of diffraction pattern confusion in XRD experiment

In Bragg's law, $n\lambda=2d\sin(\theta)$. Here, $n$ is the order of the reflection, and corresponds to the path length difference between X-rays diffracted from two different layers of atoms, in ...
Kevin J. May's user avatar
  • 3,121
3 votes

How to quantify the lattice distortion from XRD?

First of all it must be clarified that a lattice is a collection of geometrical point all characterized by a same surrounding (that is, each lattice point has the same number of nearest neighbour ...
gryphys's user avatar
  • 651
1 vote

How to quantify the lattice distortion from XRD?

In my group we develop continuous symmetry and chirality measures that can be used to quantify the distortion of a structure, given the 3D coordinates. Please see: https://csm.ouproj.org.il/ See also ...
Inbal's user avatar
  • 11

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