Crystal Structures

A collection of crystal structures optimised from first-principles calculations.

V-VI-VII

Crystal structures of Sb-based photoactive ferroelectric semiconductors using DFT/PBEsol.

Used in

• "Ferroelectric materials for solar energy conversion: photoferroics revisited" Energy & Environmental Science (2015)

• "Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells" Applied Physics Letters (2016)

Antimony Sulfides

Crystal structures of Sb₂S₃, Cs₂Sb₈S₁₃ and (CH₃NH₃)₂Sn₈S₁₃ optimised using DFT/PBEsol.

Used in

• "Assessment of Hybrid Organic-Inorganic Antimony Sulfides for Earth-Abundant Photovoltaic Applications" Journal of Physical Chemistry Letters (2015)

BiVO₄

Crystal structure of bismuth vanadate. Taken from ICSD record #33243 (1983). Note that the structure was originally reported in a non-standard setting (the monoclinic angle is set to gamma). To make more compatible with the lattice symmetry in VASP, the cell was transformed into a standard C2/c setting (the cell volume remains unchanged, but the monoclinic angle becomes beta). In some publications, the angles of gamma and beta are erroneously switched.

Used in

• "Band Edge Electronic Structure of BiVO₄: Elucidating the Role of the Bi s and V d Orbitals" Chemistry of Materials (2009)

• "The nature of electron lone pairs in BiVO₄" Applied Physics Letters (2011)

Bi₂WO₆

Crystal structure of bismuth tungstate. Relaxation were performed using PBEsol function as implemented in VASP package. This is the conventional and primitive cell of the material.

Kesterites

Crystal structures for the kesterite and stannite forms of Cu₂ZnSnS₄ (CZTS). The structures were optimised using the PW91 (2009 data) or PBEsol / HSE06 (2015 data) exchange-correlation functional. Note that most of these files correspond to the conventional unit cells (16 atoms per cell), while a primitive cell (8 atoms per cell) also exists.

Used in

• "Crystal and electronic band structure of Cu₂ZnSnX₄ (X=S and Se) photovoltaic absorbers: First-principles insights" Applied Physics Letters (2009)

• "Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors" Physical Review B (2010)

• "Ab initio thermodynamic model of Cu₂ZnSnS₄" Journal of Materials Chemistry A (2014)

MOFs

Crystal structures for a range of metal-organic frameworks.

MIL-125: The structure reported by Dan Hardi et al. in 2009 (DOI: 10.1021/ja903726m) from X-ray diffraction contained no hydrogen positions. Multiple configurations were tested, with the final structure (Ti16C96O72H56) resulting in a large electronic band gap.

Used in

• "Engineering the Optical Response of the Titanium-MIL-125 Metal–Organic Framework through Ligand Functionalization" Journal of the American Chemical Society (2013)

• "Photostimulated Reduction Processes in a Titania Hybrid Metal–Organic Framework" ChemPhysChem (2010)

A selection of PBEsol optimised structures including COF-1M, CPO-27/MOF-74, HKUST-1, Zn2-TTFTB, Cd2-TTFTB, MOF-5, UiO-66 and UiO-67.

Used in

• "Chemical principles underpinning the performance of the metal–organic framework HKUST-1" Chemical Science (2015)

• "Cation-Dependent Intrinsic Electrical Conductivity in Isostructural Tetrathiafulvalene-Based Microporous Metal−Organic Frameworks" Journal of the American Chemical Society (2015)

• "Electronic Chemical Potentials of Porous Metal–Organic Frameworks" Journal of the American Chemical Society (2014)

Perovskites

Organic-inorganic perovskite structured materials are covered in their own repository.

Platinium Compounds

PBEsol relaxed structure of a conductive Pt(II) double salt crystallised by the group of Ken Sakai.

Used in

• "One-dimensional Magnus-type platinum double salts" Nature Communications (2016)

Spinels

Normal and inverse spinel structures (fcc primitive unit cells). The normal spinel structure is an ordered lattice of A(tetrahedral)B(octahedral)₂O₄, while the inverse spinel structure is a disordered lattice of B(tetrahedral)AB(octahedral)O₄. Site disorder in the inverse structure requires special treatment: we generated a representative structure using the SQS method (see http://www.brown.edu/Departments/Engineering/Labs/avdw/atat/).

Used in

• "Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations" Physical Review B (2007)

• "Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment" Energy and Environmental Science (2009)

Sulfosalts

Structure of three sulfosalt materials with ion coordinates relaxed with HSE06: enargite (Cu₃AsS₄), stephanite (Ag₅SbS₄) and bournonite (CuPbSbS₃).

Used in

• "Candidate photoferroic absorber materials for thin- film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite" Sustainable Energy & Fuels (2017)