Materials Data on CaSi2 by Materials Project

Abstract

CaSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form a mixture of edge and face-sharing CaSi12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.21 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are two shorter (3.11 Å) and four longer (3.21 Å) Si–Ca bond lengths. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths.