Materials Data on CaGaSn by Materials Project
CaGaSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sn atoms to form edge-sharing CaSn6 octahedra. All Ca–Sn bond lengths are 3.27 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Sn atoms. All Ca–Ga bond lengths are 3.01 Å. All Ca–Sn bond lengths are 3.55 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Ca, one Ga, and three equivalent Sn atoms. The Ga–Ga bond length is 2.93 Å. All Ga–Sn bond lengths are 2.79 Å. Sn is bonded in a 6-coordinate geometry to six Ca and three equivalent Ga atoms.
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