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DOE OSTI2020

Materials Data on NaFeAs by Materials Project

NaFeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent As3- atoms. There are four shorter (2.99 Å) and one longer (3.22 Å) Na–As bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.35 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFeAs by Materials Project

NaFeAs crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaFeAs sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a distorted see-saw-like geometry to four equivalent As3- atoms. All Na–As bond lengths are 2.97 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.36 Å) Fe–As bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗