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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3As2 by Materials Project

Mg3As2 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Mg2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. There are a spread of Mg–As bond distances ranging from 2.63–2.74 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. In the second As3- site, As3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3As2 by Materials Project

Mg3As2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing MgAs4 tetrahedra. All Mg–As bond lengths are 2.69 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3As2 by Materials Project

Mg3As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent MgAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent MgAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–58°. There are three shorter (2.63 Å) and one longer (2.78 Å) Mg–As bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent As3- atoms to form MgAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent MgAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Mg–As bond lengths are 2.93 Å. As3- is bonded to seven Mg2+ atoms to form a mixture of distorted corner and edge-sharing AsMg7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗