This folder contains all Rietveld refinement data and cif files for K-L at each investigated pressure point.
Synchrotron, high-pressure, time of flight (ToF), neutron diffraction data were collected on the PEARL instrument at ISIS Neutron and Muon Source,
using the Paris-Edinburgh cell equipped with toroidal, zirconia-toughened alumina (ZTA) anvils. A pellet of lead was used as a pressure marker.
Fluorinert and a 4:1 mixture of methanol:ethanol were used as non-penetrating and penetrating pressure transmitting media (PTM), respectively. 
For ambient pressure measurements, dehydrated zeolite powders were placed in a sealed, null-scattering vanadium canister. 
Ambient measurements were collected on both the PEARL and POLARIS diffractometers.
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Refined crystal structures : this includes cif files for all K-L structured determined from Rietveld refinements 

K-L Pamb - dehydrated K-L structure at ambient pressure, determined from data collected on the POLARIS instrument.
K-L_X_Fluorinert - compressed framework structures for K-L at each pressure point (where X = 0.19 to 1.71 GPa) using Fluorinert as a PTM. Data were collected on the PEARL instrument
K-L_Y_MethEth - compressed framework structures for K-L at each pressure point (where Y = 0.29 to 2.89 GPa) using methanol:ethanol as a PTM. Data were collected on the PEARL instrument
 
K-LTL_me Pamb - astructure for K-L with m.e. at ambient pressure, determined from data collected on PEARL using methanol:ethanol as a PTM

compression mechanisms for K-L
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Refinements : All renements are performed using the GSAS 2 package, in the space group P6/mmm.
Refinement of the ambient structure (using POLARIS data) was achieved starting from the atomic coordinates of dehydrated K-L, reported by Newsam. 
Refinements at high-pressures were achieved starting from the atomic coordinates of the GASP-simulated models.  
In addition to the K-L sample, lead, zirconia and alumina are included as additional phases. Methanol and water molecules are refined as carbon and oxygen atoms. 

POLARIS : refinement of POLARIS neutron data and PXRD data collected at ambient pressure
Fluorinert : refinements at each pressure point (from 0.19 to 1.71 GPa)
Meth_Eth: refinements of at each pressure point (from 0.29 to 2.89 GPa)
PEARL VanCan : refinements of K-L with and without m.e., collected at ambient pressure on the PEARL diffractometer

Within each folder there are two .GSAS-11 project files called "Rietveld with simulated model" and "fit with simulated model," along with the plot data, refinement statistics (.LST) and distances/angles (.DISAGL) 

Rietveld with simulated model - shows full Rietveld refinement at each pressure point
Fit with simulated model - shows how well the simulated model fits the experimental data without refining atomic co-ordinates 

PEARL and POLARIS instrument parameter files are included

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All data.xlxs - Excel file containing all refinement statistics and crystal structures for K-L 
Pressure dependence of the lattice parameters, bond lengths, angles, volumes, channel ellipticities, polyhedral rotations and calculated bulk moduli are included, along with calculated cell parameters for lead at each pressure point 
The equation of state for lead (Pb) used to calculate the pressure (GPa) at each cell load is also included. 

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