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DOE OSTI2020

Materials Data on FeSeN by Materials Project

FeNSe crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one FeNSe sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.40 Å. N1- is bonded in a single-bond geometry to one Se2- atom. The N–Se bond length is 1.75 Å. Se2- is bonded in a 1-coordinate geometry to four equivalent Fe3+ and one N1- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe4Se3N2 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↗