Materials Data on Ca2Si3Ni by Materials Project

Abstract

Ca2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to three equivalent Ni and nine Si atoms to form a mixture of face and edge-sharing CaSi9Ni3 cuboctahedra. All Ca–Ni bond lengths are 3.10 Å. There are three shorter (3.10 Å) and six longer (3.27 Å) Ca–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Si atoms. All Ni–Si bond lengths are 2.31 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Si atoms. All Si–Si bond lengths are 2.31 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Si atoms.