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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgSb3 by Materials Project

MgSb3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 10-coordinate geometry to ten Sb+0.67- atoms. There are six shorter (3.14 Å) and four longer (3.43 Å) Mg–Sb bond lengths. There are two inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 6-coordinate geometry to four equivalent Mg2+ atoms. In the second Sb+0.67- site, Sb+0.67- is bonded in a 12-coordinate geometry to three equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sb by Materials Project

Mg2Sb is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Mg2Sb sheets oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Sb atoms to form a mixture of distorted corner and face-sharing MgSb3 cuboctahedra. All Mg–Sb bond lengths are 3.23 Å. Sb is bonded to six equivalent Mg atoms to form distorted edge-sharing SbMg6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sb by Materials Project

Mg3Sb crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing MgSb4 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.23 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to three equivalent Sb atoms to form a mixture of distorted edge and corner-sharing MgSb3 cuboctahedra. There are one shorter (3.16 Å) and two longer (3.22 Å) Mg–Sb bond lengths. Sb is bonded to ten Mg atoms to form a mixture of distorted edge, corner, and face-sharing SbMg10 cuboctahedra.

36 MATERIALS SCIENCE↗