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DOE OSTI2020

Materials Data on Ca3As2 by Materials Project

Ca3As2 is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ca3As framework. In the Ca3As framework, Ca2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ca–As bond lengths are 2.72 Å. As3- is bonded to six equivalent Ca2+ atoms to form corner-sharing AsCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3As2(W5O4)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↗