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DOE OSTI2020

Materials Data on Mg3Sb2 by Materials Project

Mg3Sb2 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 six equivalent Sb3- atoms to form MgSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Mg–Sb bond lengths are 3.12 Å. In the second Mg2+ site, Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are three shorter (2.85 Å) and one longer (2.96 Å) Mg–Sb bond lengths. Sb3- is bonded to seven Mg2+ atoms to form a mixture of distorted edge and corner-sharing SbMg7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgSb by Materials Project

MgSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Sb2- atoms. All Mg–Sb bond lengths are 3.17 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg2Sb by Materials Project

Mg2Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sb atoms. All Mg–Sb bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Sb atoms. There are four shorter (3.27 Å) and two longer (3.32 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to four Sb atoms to form distorted edge-sharing MgSb4 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.16 Å) Mg–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to eight Mg atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgSb2 by Materials Project

MgSb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgSb2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a 5-coordinate geometry to five Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.02–3.08 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to three equivalent Mg2+ and three Sb1- atoms. There are one shorter (2.99 Å) and two longer (3.22 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and one Sb1- atom.

36 MATERIALS SCIENCE↗