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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaMgSn by Materials Project

CaMgSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to six equivalent Mg and five equivalent Sn atoms. There are a spread of Ca–Mg bond distances ranging from 3.49–3.71 Å. There are a spread of Ca–Sn bond distances ranging from 3.28–3.40 Å. Mg is bonded to six equivalent Ca and four equivalent Sn atoms to form a mixture of distorted edge, corner, and face-sharing MgCa6Sn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.93–3.03 Å. Sn is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMgSn by Materials Project

CaMgSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to four equivalent Mg and six equivalent Sn atoms. All Ca–Mg bond lengths are 3.04 Å. All Ca–Sn bond lengths are 3.51 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Sn atoms. All Mg–Sn bond lengths are 3.04 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Ca and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4MgSn3 by Materials Project

Ca4MgSn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.25–3.53 Å. Mg is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.07 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent Ca and two equivalent Mg atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗