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DOE OSTI2020

Materials Data on Y2Co3Si5 by Materials Project

Y2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.84–3.08 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.34 Å) and two longer (2.55 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Y3+, three Co2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Y3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.77 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CoSi)2 by Materials Project

Y(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.02 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCo9Si4 by Materials Project

YCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.22 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded in a 6-coordinate geometry to two equivalent Co+1.44+ and four equivalent Si4- atoms. Both Co–Co bond lengths are 2.30 Å. There are two shorter (2.47 Å) and two longer (2.53 Å) Co–Si bond lengths. In the second Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.42 Å) Co–Si bond lengths. In the third Co+1.44+ site, Co+1.44+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.32 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Y3+ and nine Co+1.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Co3Si by Materials Project

Y2Co3Si crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y, nine equivalent Co, and three equivalent Si atoms. There are one shorter (2.93 Å) and three longer (3.17 Å) Y–Y bond lengths. There are three shorter (2.83 Å) and six longer (3.01 Å) Y–Co bond lengths. All Y–Si bond lengths are 3.07 Å. Co is bonded to six equivalent Y, four equivalent Co, and two equivalent Si atoms to form CoY6Co4Si2 cuboctahedra that share corners with four equivalent SiY6Co6 cuboctahedra, corners with fourteen equivalent CoY6Co4Si2 cuboctahedra, edges with six equivalent CoY6Co4Si2 cuboctahedra, faces with six equivalent SiY6Co6 cuboctahedra, and faces with twelve equivalent CoY6Co4Si2 cuboctahedra. All Co–Co bond lengths are 2.63 Å. Both Co–Si bond lengths are 2.45 Å. Si is bonded to six equivalent Y and six equivalent Co atoms to form SiY6Co6 cuboctahedra that share corners with six equivalent SiY6Co6 cuboctahedra, corners with twelve equivalent CoY6Co4Si2 cuboctahedra, edges with six equivalent SiY6Co6 cuboctahedra, and faces with eighteen equivalent CoY6Co4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CoSi2 by Materials Project

Y2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.88–3.26 Å. In the second Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with four equivalent YSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent YSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one YSi6 pentagonal pyramid. There are a spread of Y–Si bond distances ranging from 2.86–3.13 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent YSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent YSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.35–2.52 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Y3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.78 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Co3Si5 by Materials Project

Y2Co3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.16 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.37 Å. In the second Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.34–2.65 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Y3+, three Co2+, and two Si+2.40- atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Y3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.76 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to four equivalent Y3+ and four equivalent Co2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Y3+, three Co2+, and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCoSi2 by Materials Project

YCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Y–Co bond lengths are 3.09 Å. There are a spread of Y–Si bond distances ranging from 3.03–3.12 Å. Co is bonded in a 9-coordinate geometry to four equivalent Y and five Si atoms. There are a spread of Co–Si bond distances ranging from 2.22–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCo9Si2 by Materials Project

YCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 3.01–3.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Y, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.61 Å. All Co–Si bond lengths are 2.54 Å. In the second Co site, Co is bonded to two equivalent Y, eight Co, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing CoY2Co8Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.65 Å. There are one shorter (2.35 Å) and one longer (2.37 Å) Co–Si bond lengths. Si is bonded in a 10-coordinate geometry to ten Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Co2Si3 by Materials Project

Y3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five Si4- atoms to form YSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent YSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Y–Si bond distances ranging from 2.89–3.24 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.95–3.32 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent YSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent YSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.36–2.61 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Y3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å.

36 MATERIALS SCIENCE↗