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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg2As by Materials Project

Mg2As crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2As sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a water-like geometry to two equivalent As atoms. Both Mg–As bond lengths are 2.69 Å. In the second Mg site, Mg is bonded to four equivalent As atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.73 Å) Mg–As bond lengths. As is bonded to six Mg atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles are 59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2As by Materials Project

Mg2As crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing MgAs4 trigonal pyramids. There are two shorter (2.69 Å) and two longer (2.88 Å) Mg–As bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent As atoms. All Mg–As bond lengths are 2.92 Å. As is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗