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DOE OSTI2020

Materials Data on NaMgAs by Materials Project

NaMgAs 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 one shorter (3.00 Å) and four longer (3.31 Å) Na–As bond lengths. Mg2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. All Mg–As bond lengths are 2.71 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2MgAs2 by Materials Project

Na2MgAs2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2MgAs2 cluster. Na1+ is bonded in a single-bond geometry to one As2- atom. The Na–As bond length is 2.79 Å. Mg2+ is bonded in a linear geometry to two equivalent As2- atoms. Both Mg–As bond lengths are 2.50 Å. As2- is bonded in a linear geometry to one Na1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2Mg2As by Materials Project

Na2Mg2As crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Na2Mg2As ribbon oriented in the (0, 0, 1) direction. Na is bonded in a linear geometry to one Mg and one As atom. The Na–Mg bond length is 3.33 Å. The Na–As bond length is 2.82 Å. Mg is bonded in a linear geometry to one Na and one Mg atom. The Mg–Mg bond length is 3.25 Å. As is bonded in a linear geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗