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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y3(Co2Sn)4 by Materials Project

Y3(Co2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eight Co and six Sn atoms. There are a spread of Y–Co bond distances ranging from 3.06–3.49 Å. There are a spread of Y–Sn bond distances ranging from 3.19–3.27 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y, seven Co, and three equivalent Sn atoms to form a mixture of distorted corner and face-sharing CoY2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.61 Å. There are one shorter (2.64 Å) and two longer (2.67 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to nine Co and three equivalent Sn atoms to form face-sharing CoCo9Sn3 cuboctahedra. All Co–Co bond lengths are 2.49 Å. All Co–Sn bond lengths are 2.71 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to six equivalent Y and four Sn atoms. There are three shorter (2.50 Å) and one longer (2.78 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to four equivalent Y, four Co, and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.70–2.79 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Y and eight Co atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Y and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Co6Sn5 by Materials Project

Y3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Co and eight equivalent Sn atoms to form distorted YCo4Sn8 cuboctahedra that share edges with two equivalent SnY4Co8 cuboctahedra and faces with two equivalent YCo4Sn8 cuboctahedra. All Y–Co bond lengths are 2.96 Å. All Y–Sn bond lengths are 3.43 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (2.96 Å) and four longer (3.21 Å) Y–Co bond lengths. There are a spread of Y–Sn bond distances ranging from 3.12–3.30 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to two equivalent Y, four equivalent Co, and four Sn atoms. All Co–Co bond lengths are 2.54 Å. There are two shorter (2.58 Å) and two longer (2.88 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to three Y, three Co, and four Sn atoms. The Co–Co bond length is 2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.56–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Y, four Co, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded to four equivalent Y and eight Co atoms to form SnY4Co8 cuboctahedra that share edges with two equivalent YCo4Sn8 cuboctahedra and faces with two equivalent SnY4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCoSn by Materials Project

YCoSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Sn atoms. There are a spread of Y–Co bond distances ranging from 3.00–3.45 Å. There are a spread of Y–Sn bond distances ranging from 3.14–3.23 Å. Co is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.70 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Co6Sn23 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Co2Sn by Materials Project

Y6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.75 Å) and one longer (3.21 Å) Y–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.35 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.95 Å) and one longer (3.20 Å) Y–Co bond lengths. There are one shorter (3.26 Å) and one longer (3.68 Å) Y–Sn bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.77 Å) and two longer (2.89 Å) Y–Co bond lengths. The Y–Sn bond length is 3.44 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.69 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Y atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Y atoms.

36 MATERIALS SCIENCE↗