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DOE OSTI2020

Materials Data on YBi(OF)2 by Materials Project

YBi(OF)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Y–O bond lengths are 2.43 Å. All Y–F bond lengths are 2.32 Å. Bi3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Bi–O bond lengths are 2.40 Å. All Bi–F bond lengths are 2.52 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OY2Bi2 tetrahedra. F1- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YBi(WO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2023

In-situ observation of single-phase compositionally-complex oxide formation during high-pressure and high-temperature synthesis

Compositionally-complex oxides (CCOs) with equal or non-equal atomic ratios of multi-principal cations are single-phase solid solutions and possess unique structural characteristics and correlated possibilities for tailorable and exceptional functionalities. However, breakdown of single-phase structure and phase separation impair widespread adoption of CCOs under in-service environments. Here, in-situ phase transformation during high-pressure and high-temperature synthesis of an exemplary CCO (CeZrHf) 0.852 (YbY) 0.148 O 2-δ is for the first time clarified by using synchrotron X-ray energy dispersive diffraction. During synthesizing at ~4.5 GPa inside a large-volume press, ZrO 2 and HfO 2 gradually initiate lattice diffusion as monoclinic (022) and (220) peaks collapse and merge completely at 973 K; CeO 2 starts diffusing as the dramatic intensity change of cubic (220) peak above 1073 K, causing a metastable phase formation; single-phase solid solution ultimately forms at 1673 K. Importantly, the results revealed provide in-depth understanding of phase transformation dynamics and insights for novel design paradigm of CCOs.

36 MATERIALS SCIENCE↗