I am planning to TOPAS for Rietveld Refinement. Can some one share with me structural parameter for polyethylene in Orthorhombic and monoclinic form. Structural parameters like, space group, a, b, c, coordinates and site occupancy factor.
Hello Iyyamperumal,
I guess this data would be helpful to you.
check out the attached file for full structural information.
Reference code: 00-053-1859
PDF index name: Polyethylene, Chemical formula: ( C2H4 )n
Crystal system: Orthorhombic
a : 7.4000 b : 4.9300 c : 2.5400
Alpha (°): 90.0000 Beta (°): 90.0000 Gamma (°): 90.0000
Volume of cell (10^6 pm^3): 92.66
References: Primary reference: Butler, M., Donald, A., Bras, W., Mant, G., Derbyshire, G., Ryan, A., Macromolecules, 28, 6383, (1995)
Regards
Hi, I guess you really need a CIF for the TOPAS, right? Check the COD, but I did not find it there. I can also check the ICSD, if you wish. However, the CIF for orthorhombic comes from http://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.8416
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