[Slapgravel]

Hi Guys,

I have lots of data of powder XRD of a specific sample drawn through a temp profile (300K-5K). The unit cell is very well indexed in literature and the room temp run matches nicely with the .cif file powder projection. I have set all the data in a waterfall plot and it's beautiful. I can see some peaks bend as the cell contracts and some change in intensity. Here is my problem:

I have indexed the peaks using the .cif file and all is well, however, I am looking to re-classify the cell at the low temp as I have no idea which spaces have contracted and which bonds have given more than others. So my question is:

Does anyone know how I can do this easily? I have the original unit cell (RT) and can trace which planes have moved and by how much as the temp decreases. I'm looking to model this on some program and I've spent the day failing to get it done. I have tried solving using trig but this will give only a shrunken unit cell, assuming all space contracted at the same rate…right?

I'm pretty new to PXRD especially low temp PXRD so if anyone could point me in a direction of some good software to do this on? Essentially I want to input the original unit cell details and how the d-spacing of the planes have changed and have something model it for me.

Thanks in advance,

Jason