The combinatorial chemistry (combi‐chem) of inorganic functional materials has not yet led to the discovery of commercially interesting materials, in contrast to the many successful discoveries of heterogeneous catalysts leading to commercialization. Novel materials for practical use are likely hidden in the multicompositional search space that contains an infinite number of possible stoichiometries, as well as a large number of well‐known materials. To discover new, inorganic luminescent materials (phosphors) from the SrO‐CaO‐BaO‐La2O3‐Y2O3‐Si3N4‐Eu2O3 search space, heuristics optimization strategies, such as the non‐dominated‐sorting genetic algorithm (NSGA) and particle swarm optimization (PSO) are coupled with high‐throughput experimentation (HTE) in such a manner that the experimental evaluation of fitness functions for the NSGA and PSO is accomplished by the HTE. The proposed strategy also involves the parameterization of the material novelty to avoid systematically a futile convergence on well‐known, already‐established materials. Although the process starts with random compositions, we finally converge on a novel, single‐phase, yellow‐green‐emitting luminescent material, La4–xCaxSi12O3+xN18−x:Eu2+, that has strong potential for practical use in white light‐emitting diodes (WLEDs).

Using elastic and inelastic neutron scattering we show that a cubic spinel, CdCr2O4, undergoes an elongation along the c axis (c > a = b) at its spin-Peierls-like phase transition at T(N) = 7.8 K. The Néel phase (T < T(N)) has an incommensurate spin structure with a characteristic wave vector Q(M) = (0, delta,1) with delta approximately 0.09 and with spins lying on the ac plane. This is in stark contrast to another well-known Cr-based spinel, ZnCr2O4, that undergoes a c-axis contraction and a commensurate spin order. The magnetic excitation of the incommensurate Néel state has a weak anisotropy gap of 0.6 meV and it consists of at least three bands extending up to 5 meV.

The crystal structure of the layered cobalt oxyfluoride Sr(2)CoO(3)F synthesized under high-pressure and high-temperature conditions has been determined from neutron powder diffraction and synchrotron powder diffraction data collected at temperatures ranging from 320 to 3 K. This material adopts the tetragonal space group I4/mmm over the measured temperature range and the crystal structure is analogous to n = 1 Ruddlesden-Popper type layered perovskite. In contrast to related oxyhalide compounds, the present material exhibits the unique coordination environment around the Co metal center: coexistence of square pyramidal coordination around Co and anion disorder between O and F at the apical sites. Magnetic susceptibility and electrical resistivity measurements reveal that Sr(2)CoO(3)F is an antiferromagnetic insulator with the Néel temperature T(N) = 323(2) K. The magnetic structure that has been determined by neutron diffraction adopts a G-type antiferromagnetic order with the propagation vector k = (1/2 1/2 0) with an ordered cobalt moment μ = 3.18(5) μ(B) at 3 K, consistent with the high spin electron configuration for the Co(3+) ions. The antiferromagnetic and electrically insulating states remain robust even against 15%-O substation for F at the apical sites. However, applying pressure exhibits the onset of the metallic state, probably coming from change in the electronic state of square-pyramidal coordinated cobalt.

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