| Autor: |
Miura A; Faculty of Engineering, Hokkaido University, Kita 13, Nishi 8, Sapporo 060-8628, Japan., Aykol M; Google DeepMind, Mountain View, California 94043, United States., Kozaki S; Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan., Moriyoshi C; Graduate School of Advanced Science and Engineering, Hiroshima University, 1-3-1 Kagamiyama, Higashihiroshima 739-8526, Japan., Kobayashi S; Japan Synchrotron Radiation Research Institute, Sayo, Hyogo 679-5198, Japan., Kawaguchi S; Japan Synchrotron Radiation Research Institute, Sayo, Hyogo 679-5198, Japan., Lee CH; National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan., Wang Y; Faculty of Engineering, Hokkaido University, Kita 13, Nishi 8, Sapporo 060-8628, Japan., Merchant A; Google DeepMind, Mountain View, California 94043, United States., Batzner S; Google DeepMind, Mountain View, California 94043, United States., Kageyama H; Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan., Tadanaga K; Faculty of Engineering, Hokkaido University, Kita 13, Nishi 8, Sapporo 060-8628, Japan., Kohli P; Google DeepMind, Mountain View, California 94043, United States., Cubuk ED; Google DeepMind, Mountain View, California 94043, United States. |
| Abstrakt: |
Exploratory synthesis of solids is essential for the advancement of materials science but is also highly time- and resource-intensive. Here, we demonstrate an efficient strategy to explore solid-state synthesis of quaternary cesium chlorides in the search space of Cs n A I BCl 6 ( n = 2 or 3, A = Li, Na or K, and B = d or p -block metal), where the target compositions are selected from a pool of candidates based on computationally predicted stabilities and availability of viable precursor powders. Synthesizability of the targets is assessed by observing the evolution of starting phases upon heating under in situ synchrotron X-ray diffraction. Laboratory synthesis is attempted for promising targets, and resulting materials are characterized by powder X-ray and neutron diffraction and subsequent Rietveld refinement. We focus on how computational predictions can be bridged to experimental characterizations in exploratory synthesis and report on successful and failed synthesis attempts for compounds of type Cs 2 A I B III Cl 6 , revealing underexplored variants including new polymorphs of Cs 2 LiCrCl 6 and Cs 2 LiRuCl 6 , and a new compound Cs 2 LiIrCl 6 . |
