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DOE OSTI2020

Materials Data on Sc2Co3Si by Materials Project

Sc2Co3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc, nine equivalent Co, and three equivalent Si atoms. There are one shorter (2.82 Å) and three longer (3.04 Å) Sc–Sc bond lengths. There are three shorter (2.72 Å) and six longer (2.88 Å) Sc–Co bond lengths. All Sc–Si bond lengths are 2.94 Å. Co is bonded to six equivalent Sc, four equivalent Co, and two equivalent Si atoms to form CoSc6Co4Si2 cuboctahedra that share corners with four equivalent SiSc6Co6 cuboctahedra, corners with fourteen equivalent CoSc6Co4Si2 cuboctahedra, edges with six equivalent CoSc6Co4Si2 cuboctahedra, faces with six equivalent SiSc6Co6 cuboctahedra, and faces with twelve equivalent CoSc6Co4Si2 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.58 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.39 Å. Si is bonded to six equivalent Sc and six equivalent Co atoms to form SiSc6Co6 cuboctahedra that share corners with twelve equivalent CoSc6Co4Si2 cuboctahedra, edges with six equivalent SiSc6Co6 cuboctahedra, faces with two equivalent SiSc6Co6 cuboctahedra, and faces with eighteen equivalent CoSc6Co4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(CoSi)2 by Materials Project

Sc(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sc–Si bond lengths are 2.92 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.24 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(Co2Si5)2 by Materials Project

Sc5Co4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to twelve Si+1.60- atoms to form ScSi12 cuboctahedra that share corners with eight equivalent CoSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent CoSi5 trigonal bipyramids. There are eight shorter (2.79 Å) and four longer (3.03 Å) Sc–Si bond lengths. In the second Sc2+ site, Sc2+ is bonded to eight Si+1.60- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent CoSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent CoSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.69–2.84 Å. In the third Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.60- atoms. There are a spread of Sc–Si bond distances ranging from 2.97–3.07 Å. Co+1.50+ is bonded to five Si+1.60- atoms to form distorted CoSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent CoSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.22–2.35 Å. There are three inequivalent Si+1.60- sites. In the first Si+1.60- site, Si+1.60- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Co+1.50+, and one Si+1.60- atom. The Si–Si bond length is 2.33 Å. In the second Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five Sc2+, two equivalent Co+1.50+, and three Si+1.60- atoms. There are one shorter (2.47 Å) and two longer (2.77 Å) Si–Si bond lengths. In the third Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to four Sc2+, two equivalent Co+1.50+, and four Si+1.60- atoms. Both Si–Si bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Co2Si3 by Materials Project

Sc3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form ScSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ScSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.70–3.05 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.90 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ScSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ScSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc+2.67+ and two equivalent Co2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2CoSi2 by Materials Project

Sc2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent ScSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Sc–Si bond distances ranging from 2.70–2.92 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.87 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.28–2.40 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to five Sc3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCoSi by Materials Project

ScCoSi crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Co ribbons oriented in the (0, 0, 1) direction and two ScSi sheets oriented in the (0, 1, 0) direction. In each Co ribbon, Co2+ is bonded in a distorted water-like geometry to two equivalent Co2+ atoms. Both Co–Co bond lengths are 2.31 Å. In each ScSi sheet, Sc2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Sc–Si bond lengths. Si4- is bonded to four equivalent Sc2+ and four equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SiSc4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4CoSi7 by Materials Project

Sc4CoSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.05 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–2.86 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.79 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. Co2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.59–2.75 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Co2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Co2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗