Materials Data on Y7Co6Sn23 by Materials Project

Abstract

Y7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (3.59 Å) and two longer (3.60 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Y–Co bond lengths are 2.95 Å. There are a spread of Y–Sn bond distances ranging from 3.37–3.61 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. Both Y–Co bond lengths are 2.94 Å. There are a spread of Y–Sn bond distances ranging from 3.36–3.60 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y and four Sn atoms to form distorted CoY2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoY2Sn4 octahedra, and edges with two equivalent CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Y and four Sn atoms to form distorted CoY2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoY2Sn4 octahedra, and edges with two CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Y, one Co, and two Sn atoms. There are one shorter (2.81 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Y, one Co, and two Sn atoms. There are one shorter (2.81 Å) and one longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Y and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Y and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Y, three Co, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Y and four Sn atoms. All Sn–Sn bond lengths are 3.16 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four Sn atoms. The Sn–Sn bond length is 3.21 Å.