Materials Data on Ca3Si4 by Materials Project

Abstract

Ca3Si4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in an octahedral geometry to six equivalent Si atoms. All Ca–Si bond lengths are 3.17 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to eleven Si atoms. There are a spread of Ca–Si bond distances ranging from 2.88–3.21 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to nine Si atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.39 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to nine Si atoms. There are three shorter (3.06 Å) and six longer (3.42 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 Ca and three Si atoms. There are two shorter (2.38 Å) and one 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 equivalent Si atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to seven Ca and three equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two Si atoms.