Supporting information for: Heterometallic Metal–Organic Frameworks of MOF-5 and UiO-66 Families: Insight from Computational Chemistry, F. Trousselet, A. Archereau, A. Boutin, and F.-X. Coudert, J. Phys. Chem. C, 2016, 138, 6131–6134, DOI: 10.1021/acs.jpcc.6b08594

Software used for the DFT calculations is CRYSTAL14, version 1.0.2, parallel version on 64-bit GNU/Linux system. For some input files (xxx.d12 suffix), an external geometry file is necessary and provided (xxx.gui).

MOF-5 input files and structures

• pureMOF5/ contains input and output files for homometallic MOF-5 structures, for the 7 metal elements considered in the study (Be, Mg, Ca, Sr, Ba, Zn, Cd). For example, SrMOF5.d12 is the input file for MOF-5(Sr) structure relaxation, and SrMOF5_opt.cif is the resulting optimized crystal structure.

• Zn2Cd6MOF5.d12: input file for optimization of a bimetallic MOF5(Zn,Cd) structure, with 25% Zn and 75% Cd, in space group R3̄m. The resulting optimized crystal structure is Zn2Cd6MOF5_opt.cif.

• Zn4_MOF5cluster.d12: input file for a MOF-5 homometallic cluster (Zn₄O tetrahedron capped by formate groups). The optimized cluster geometry is Zn4_MOF5cluster_opt.xyz.

• Zn1Cd3_MOF5cluster.d12: input file for a MOF-5 bimetallic cluster (Zn₁Cd₃O tetrahedron capped by formate groups). The optimized cluster geometry is Zn1Cd3_MOF5cluster_opt.xyz.

UiO-66 input files and structures

• pureUiO66/ contains input and output files for homometallic UiO-66 structures, for the 4 metal elements considered in the study (Zr, Ti, Ce, Hf). For example, UiO66_Ce.d12 is the input file for UiO-66(Ce) structure relaxation, and UiO66_Ce_opt.cif is the resulting optimized crystal structure.

• UiO66_Ce2Zr4.d12: input file for a UiO-66(Ce,Zr) structure generated by substitutions within a primitive cell, starting from UiO-66(Ce) and replacing ⅔ of Ce by Zr starting, such that the bimetallic structure has I4̄m2 space group. The resulting optimized crystal structure is UiO66_Ce2Zr4_opt.cif.

• UiO66_Ce12Zr12.d12: input file for a UiO-66(Ce,Zr) structure generated by substitutions within a conventional cell, with substitution rate 50% and C2 space group. The resulting optimized crystal structure is UiO66_Ce12Zr12_opt.cif.

• Zr6_UiO66cluster.d12: input file for a UiO-66 homometallic cluster (Zr₆O₄(OH)₄ octahedron capped by 12 formate groups). The optimized cluster geometry is Zr6_UiO66cluster_opt.xyz.

• Zr5Ce1_UiO66cluster.d12: input file for a UiO-66 bimetallic cluster (Zr₅Ce₁O₄(OH)₄ octahedron capped by formate groups). The optimized cluster geometry is Zr5Ce1_UiO66cluster_opt.xyz.