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DOE OSTI2020

Materials Data on Ce2CoSi3 by Materials Project

Ce2CoSi3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.08 Å. In the second Ce4+ site, Ce4+ is bonded to twelve equivalent Si4- atoms to form face-sharing CeSi12 cuboctahedra. All Ce–Si bond lengths are 3.13 Å. Co4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to six Ce4+, one Co4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(CoSi)2 by Materials Project

CeCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.06 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCoSi2 by Materials Project

CeCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.07–3.20 Å. Co4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.35 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent Ce4+ and four equivalent Co4+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+, one Co4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCoSi by Materials Project

CeCoSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.00 Å) and one longer (3.42 Å) Ce–Si bond lengths. Co1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ce3+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Co8Si by Materials Project

Ce3Co8Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce and eighteen Co atoms. There are six shorter (2.92 Å) and twelve longer (3.17 Å) Ce–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Ce, six Co, and one Si atom to form distorted CoCe5Co6Si cuboctahedra that share corners with two equivalent SiCe6Co6 cuboctahedra, corners with fifteen equivalent CoCe5Co6Si cuboctahedra, edges with eight equivalent CoCe5Co6Si cuboctahedra, faces with three equivalent SiCe6Co6 cuboctahedra, and faces with eleven equivalent CoCe5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.53 Å. The Co–Si bond length is 2.43 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. Si is bonded to six Ce and six equivalent Co atoms to form SiCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Co6Si cuboctahedra, edges with six equivalent SiCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co6Si cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Co3Si5 by Materials Project

Ce2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Ce–Si bond distances ranging from 2.89–3.14 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 (2.33 Å) and two longer (2.64 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 2.29–2.37 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Co2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Ce3+, three Co2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ce3+, three Co2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Co8Si by Materials Project

Ce3Co8Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.87–3.05 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Si atoms. There are three shorter (2.88 Å) and twelve longer (3.13 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 2.88 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Ce, six Co, and one Si atom to form CoCe5Co6Si cuboctahedra that share corners with two equivalent SiCe3Co6 cuboctahedra, corners with nineteen CoCe3Co6 cuboctahedra, edges with two equivalent SiCe3Co6 cuboctahedra, edges with ten CoCe3Co6 cuboctahedra, a faceface with one SiCe3Co6 cuboctahedra, and faces with fifteen CoCe5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.51 Å. The Co–Si bond length is 2.38 Å. In the second Co site, Co is bonded to three equivalent Ce and six equivalent Co atoms to form distorted CoCe3Co6 cuboctahedra that share corners with three equivalent SiCe3Co6 cuboctahedra, corners with twenty-four CoCe3Co6 cuboctahedra, edges with twelve equivalent CoCe5Co6Si cuboctahedra, faces with three equivalent SiCe3Co6 cuboctahedra, and faces with six equivalent CoCe5Co6Si cuboctahedra. In the third Co site, Co is bonded to six equivalent Ce and six equivalent Co atoms to form CoCe6Co6 cuboctahedra that share corners with eighteen CoCe3Co6 cuboctahedra, edges with six equivalent CoCe6Co6 cuboctahedra, faces with two equivalent SiCe3Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co6Si cuboctahedra. Si is bonded to three equivalent Ce and six equivalent Co atoms to form distorted SiCe3Co6 cuboctahedra that share corners with six equivalent SiCe3Co6 cuboctahedra, corners with fifteen CoCe3Co6 cuboctahedra, edges with twelve equivalent CoCe5Co6Si cuboctahedra, and faces with eleven CoCe3Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCo9Si4 by Materials Project

CeCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.23 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 four equivalent Si4- atoms. There are two shorter (2.46 Å) and two longer (2.52 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 a spread of Co–Si bond distances ranging from 2.30–2.43 Å. In the third Co+1.44+ site, Co+1.44+ is bonded in a distorted rectangular see-saw-like 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 Ce3+, nine Co+1.44+, and one Si4- atom. The Si–Si bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCoSi3 by Materials Project

CeCoSi3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce3+ is bonded to twelve Si+1.33- atoms to form CeSi12 cuboctahedra that share corners with eight equivalent CeSi12 cuboctahedra, corners with eight equivalent SiCe4Co4Si4 cuboctahedra, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent SiCe4Co4Si4 cuboctahedra, edges with eight equivalent CoSi8 tetrahedra, faces with four equivalent CeSi12 cuboctahedra, and faces with four equivalent CoSi8 tetrahedra. There are eight shorter (3.05 Å) and four longer (3.19 Å) Ce–Si bond lengths. Co1+ is bonded to eight Si+1.33- atoms to form distorted CoSi8 tetrahedra that share corners with four equivalent CoSi8 tetrahedra, edges with four equivalent SiCe4Co4Si4 cuboctahedra, edges with eight equivalent CeSi12 cuboctahedra, faces with four equivalent CeSi12 cuboctahedra, and faces with four equivalent CoSi8 tetrahedra. There are four shorter (2.37 Å) and four longer (2.80 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Co1+, and three Si+1.33- atoms. There are two shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded to four equivalent Ce3+, four equivalent Co1+, and four equivalent Si+1.33- atoms to form distorted SiCe4Co4Si4 cuboctahedra that share corners with eight equivalent CeSi12 cuboctahedra, corners with twelve equivalent SiCe4Co4Si4 cuboctahedra, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent CoSi8 tetrahedra, and faces with four equivalent SiCe4Co4Si4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2CoSi3 by Materials Project

Ce2CoSi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted q4 geometry to nine Si4- atoms. There are three shorter (3.03 Å) and six longer (3.16 Å) Ce–Si bond lengths. Co4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.34 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Si4- atoms. All Si–Si bond lengths are 2.34 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Co4+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCoSi3 by Materials Project

CeCoSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce3+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, face, and corner-sharing CeSi12 cuboctahedra. There are a spread of Ce–Si bond distances ranging from 2.99–3.21 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.25 Å) and four longer (2.26 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Ce3+, one Co1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.58 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Ce3+, two equivalent Co1+, and two equivalent Si+1.33- atoms.

36 MATERIALS SCIENCE↗