How to Determine the Basis Atom Positions in Bi2Sr2Ca2Cu3O10 for XRD Simulation?

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Discussion Overview

The discussion revolves around determining the basis atom positions in Bi2Sr2Ca2Cu3O10 for X-ray diffraction (XRD) simulation. Participants are seeking information on the crystal structure and relevant data sources, including JCPDS files.

Discussion Character

  • Exploratory
  • Technical explanation
  • Debate/contested

Main Points Raised

  • One participant expresses difficulty in finding the basis of atoms and their positions for Bi2Sr2Ca2Cu3O10, as well as the JCPDS file.
  • Another participant provides a link to an article and mentions that crystal structures are typically given in Wyckoff positions, which may not fully define atom positions due to symmetry.
  • A request is made for specific atom positions if known by other participants.
  • One participant criticizes another for not utilizing available resources to find the crystal structure, suggesting that a simple search could yield results.
  • A participant responds that the previously suggested article is incomplete, as it only includes z coordinates and lacks XRD or JCPDS information.
  • Another participant states that the x and y coordinates are encoded in the symmetry of the crystal and the lattice constants, referencing the space group I4/mmm.

Areas of Agreement / Disagreement

Participants do not reach a consensus on the completeness of the available data, with some asserting that the information is insufficient while others suggest that the necessary details are encoded in the crystal symmetry.

Contextual Notes

Limitations include the potential incompleteness of the data referenced, dependence on the definitions of Wyckoff positions, and the unresolved status of the JCPDS file availability.

Who May Find This Useful

Researchers and students interested in XRD simulations, crystal structures, and materials science may find this discussion relevant.

ralden
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Hi everyone, I'm trying to simulated the XRD pattern of Bi2Sr2Ca2Cu3O10, but I'm having a problem of finding the basis of atom(and their respective position). Also its JCPDS is quite hard to find, so if anyone working with this, may you provide a link or articles about my problem.

Thanks.

(PS: don't forget the JCPDS.)
 
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@M quak, if you know the the basis atom and their position may you listed here? thanks.
 
Last edited:
PLEAS I HOPE TO LEARN MY DREAM LEARN HOW MADE SUBSTANC ??
 
It took me less than 5 minutes searching for "Bi2Sr2Ca2Cu3O10 crystal structure"
http://arxiv.org/pdf/1307.4491.pdf
If you can simulate an XRD why can't you google ?
 
Thank you sir for your effort to resolve my problem, but i already saw that article, and i think it is an incomplete data, because it only includes z coordinates, also there is no XRD or JCPDS provided. but anyway thanks again for your concern (on your 5 minutes concern).
 
ralden said:
i think it is an incomplete data, because it only includes z coordinates
The x and y information is encoded in the symmetry of the crystal (space group I4/mmm) and the lattice constants (a and c).
 

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