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DOE OSTI2020

Materials Data on YCo5 by Materials Project

YCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.84 Å) and twelve longer (3.16 Å) Y–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded to four equivalent Y and eight Co atoms to form a mixture of edge, corner, and face-sharing CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoI2 by Materials Project

CoI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CoI2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to six equivalent I1- atoms to form edge-sharing CoI6 octahedra. All Co–I bond lengths are 2.74 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Co17 by Materials Project

Y2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Y–Co bond distances ranging from 2.91–3.15 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.95–3.25 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Y and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.67 Å. In the second Co site, Co is bonded to two equivalent Y and ten Co atoms to form CoY2Co10 cuboctahedra that share corners with fourteen CoY3Co9 cuboctahedra, edges with six equivalent CoY3Co9 cuboctahedra, and faces with ten CoY2Co10 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.56 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. There are one shorter (2.32 Å) and three longer (2.61 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three Y and nine Co atoms to form distorted CoY3Co9 cuboctahedra that share corners with fifteen CoY3Co9 cuboctahedra, edges with eight CoY3Co9 cuboctahedra, and faces with ten CoY2Co10 cuboctahedra. Both Co–Co bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y8Co5 by Materials Project

Y8Co5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.76–3.19 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.76–2.96 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.15 Å. In the fourth Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.74–2.89 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.56 Å. In the sixth Y site, Y is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.76–3.62 Å. In the seventh Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.20 Å. In the eighth Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.74–3.34 Å. There are five 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 2.31 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. There are one shorter (2.34 Å) and one longer (2.45 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.43 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. In the fifth Co site, Co is bonded in a 8-coordinate geometry to seven Y and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Co2 by Materials Project

Y3Co2 crystallizes in the orthorhombic Pnnm 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 five Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.66 Å. In the second Y site, Y is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. There are two shorter (2.74 Å) and one longer (3.07 Å) Y–Co bond lengths. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.91–3.22 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 2.37 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. The Co–Co bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCo by Materials Project

YCo crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven equivalent Co atoms. There are a spread of Y–Co bond distances ranging from 2.89–3.08 Å. Co is bonded in a 9-coordinate geometry to seven equivalent Y and two equivalent Co atoms. Both Co–Co bond lengths are 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCo by Materials Project

YCo crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three YCo sheets oriented in the (0, 0, 1) direction. Y is bonded in a 6-coordinate geometry to six equivalent Co atoms. There are three shorter (2.87 Å) and three longer (2.89 Å) Y–Co bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Co atoms. All Co–Co bond lengths are 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3I by Materials Project

Co3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Co and four equivalent I atoms to form distorted CoCo4I4 cuboctahedra that share corners with eight equivalent ICo12 cuboctahedra, corners with sixteen CoCo4I4 cuboctahedra, edges with four equivalent ICo12 cuboctahedra, edges with sixteen CoCo4I4 cuboctahedra, and faces with six equivalent CoCo4I4 cuboctahedra. All Co–Co bond lengths are 2.67 Å. All Co–I bond lengths are 2.67 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent I atoms to form distorted CoCo8I4 cuboctahedra that share corners with eight equivalent ICo12 cuboctahedra, corners with twenty CoCo4I4 cuboctahedra, edges with sixteen CoCo4I4 cuboctahedra, faces with four equivalent CoCo8I4 cuboctahedra, and faces with six equivalent ICo12 cuboctahedra. All Co–I bond lengths are 2.69 Å. I is bonded to twelve Co atoms to form ICo12 cuboctahedra that share corners with four equivalent ICo12 cuboctahedra, corners with twenty-four CoCo4I4 cuboctahedra, edges with eight equivalent CoCo4I4 cuboctahedra, edges with eight equivalent ICo12 cuboctahedra, faces with four equivalent ICo12 cuboctahedra, and faces with six equivalent CoCo8I4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Co by Materials Project

Y3Co is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Y3Co sheets oriented in the (0, 0, 1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to two equivalent Co atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.68 Å) and one longer (2.81 Å) Y–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Co3 by Materials Project

Y4Co3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.13 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.13 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.13 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.05 Å. In the fifth Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.05 Å. In the sixth Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.05 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Y and three Co atoms. All Co–Co bond lengths are 2.32 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the fifth Co site, Co is bonded in a 6-coordinate geometry to six Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Co by Materials Project

Y3Co is Cementite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.68 Å) and one longer (2.78 Å) Y–Co bond lengths. In the third Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.67 Å) and one longer (2.78 Å) Y–Co bond lengths. In the fourth Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Y–Co bond lengths. In the fifth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.79–3.27 Å. In the sixth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.73–3.49 Å. In the seventh Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.82–3.39 Å. In the eighth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.73–3.46 Å. In the ninth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.83–3.24 Å. In the tenth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.75–3.40 Å. In the eleventh Y site, Y is bonded in a 3-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.21 Å. In the twelfth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.75–3.33 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the third Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the fourth Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3I by Materials Project

Co3I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co is bonded in a 10-coordinate geometry to six equivalent Co and four equivalent I atoms. There are four shorter (2.39 Å) and two longer (2.43 Å) Co–Co bond lengths. There are two shorter (2.99 Å) and two longer (3.23 Å) Co–I bond lengths. I is bonded in a 12-coordinate geometry to twelve equivalent Co atoms.

36 MATERIALS SCIENCE↗