Lattice parameters calculator

[kamel68]

Hello
Some body have a program who can calculate the lattice parameters from experimental Xrd?
thank you BY

[johnewarren]

Do you mean index the peaks isolated from a powder pattern?

Try treor90.

[kamel68]

Goog afternoon Johnewarren
i have an experimental XRD pattern, i want to calculate the lattice parameters (a,b,c and gama, for a monoclinic structure),as i have many samples so i need a program to do it.
By the way, allow me to ask you about the crystallography of silver sulfide Ag2S (monoclinic structure) because i have searched everywhere, and i haven't find any think. Please, i need a clear display of this structure if you have it.by

[Marc]

kamel,

I am not entirely sure what you want to do...

You know it is monoclinic, so presumably you already have approximate lattice parameters and like to refine them? In this case you might want to try GSAS, it is free, but you need to invest some time getting familiar with the software.

In case you have no idea about the lattice parameters, you need to index your powder pattern, as John said. Dependent on the complexity of your system, this is not a trivial exercise or might not work at all.

Marc

[johnewarren]

High Temp Silver Sulfide:
R. J. Cava, F. Reidinger, B. J. Wuensch , Journal of Solid State Chemistry, 31 (1980) p69-80

Lengths Angles
a 4.86 alpha 90
b 4.86 beta 90
c 4.86 gamma 90

System: Cubic
Space group: IM3-M
Space group number: 229
R-factor=.026
Z=2
Calculated cell volume=114.791

or
P. Rahlfs , Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der Elementarprozesse, Aufbau der Materie, 31 (1936) p157-194
or
Low temperature: A. J. jr. Frueh , Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977), 110 (1958) p136-144
Lengths Angles
a 4.23 alpha 90
b 6.91 beta 99.58
c 7.87 gamma 90

System: Monoclinic
Space group: P121/N1
Space group number: 14
R-factor=.27
Z=4
Calculated cell volume=226.827

or more recent: S. Kashida, N. Watanabe, T. Hasegawa, H. Iida, M. Mori, S. Savrasov , Solid State Ionics, 158 (2003) p167-175
Lengths Angles
a 4.2 alpha 90
b 6.86 beta 125.26
c 9.7 gamma 90

System: Monoclinic
Space group: P1211
Space group number: 4
R-factor=
Z=2
Calculated cell volume=228.204

Information provided from a cds "Formula and Coordination Search Form search" on Ag S, element count 2, silver sulfide via crystalweb.

[Ashwinikumar]

Hi is it possible to provide me Lattice parameter calculator or software from XRD's of Tetragonal or Cubic Structures. If yes U can mail me on aubajpeyee@hotmail.com

[ferdinand.hiu]

excuse me.. i have a problem too to get a lattice parameters from my cellulose sample. from literature, i get the point that cellulose is a monoclinic crystal. do you have a program or any data to help me??