Materials Data on Ca3Co4Sn13 by Materials Project
Ca3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Ca–Co bond lengths are 3.41 Å. There are four shorter (3.34 Å) and eight longer (3.43 Å) Ca–Sn bond lengths. Co is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. All Co–Sn bond lengths are 2.62 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Ca, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.04–3.28 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.