Results for “Dy7Co6Sn23” | Engineering Papers

DOE OSTI2020

Materials Data on Dy7Co6Sn23 by Materials Project

Dy7Co6Sn23 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Co and twelve Sn atoms. All Dy–Co bond lengths are 3.44 Å. There are six shorter (3.37 Å) and six longer (3.39 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Dy–Co bond lengths are 3.18 Å. There are a spread of Dy–Sn bond distances ranging from 3.09–3.42 Å. Co is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.80 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Co atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Dy, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Dy, one Co, and one Sn atom. The Sn–Sn bond length is 3.20 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Dy and one Sn atom. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Dy, two equivalent Co, and two Sn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Dy7Co6Sn23 by Materials Project

Dy7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Sn atoms. There are two shorter (3.57 Å) and four longer (3.58 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Dy–Co bond lengths are 2.92 Å. There are a spread of Dy–Sn bond distances ranging from 3.38–3.62 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. Both Dy–Co bond lengths are 2.92 Å. There are a spread of Dy–Sn bond distances ranging from 3.38–3.63 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Dy and four Sn atoms to form distorted CoDy2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoDy2Sn4 octahedra, and edges with two equivalent CoDy2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. 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 Dy and four Sn atoms to form distorted CoDy2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoDy2Sn4 octahedra, and edges with two CoDy2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. 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 Dy, one Co, and two Sn atoms. There are one shorter (2.80 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 Dy, one Co, and two Sn atoms. There are one shorter (2.80 Å) and one longer (3.11 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 CoDy2Sn4 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Dy, three Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Dy 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 Dy 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 Dy and four Sn atoms. The Sn–Sn bond length is 3.20 Å.

36 MATERIALS SCIENCE↗