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DOE OSTI2020

Materials Data on Dy2Co3Si5 by Materials Project

Dy2Co3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Dy–Si bond distances ranging from 2.86–3.15 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 2.27–2.36 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 2.34–2.66 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Dy3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.51 Å) and two longer (2.75 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Dy3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Dy3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three Co2+, and two Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCoSi by Materials Project

DyCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Dy–Si bond distances ranging from 2.93–3.13 Å. Co1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.36–2.52 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Dy3+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2CoSi2 by Materials Project

Dy2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Si4- atoms to form distorted DySi6 pentagonal pyramids that share corners with four equivalent DySi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent DySi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one DySi6 pentagonal pyramid. There are a spread of Dy–Si bond distances ranging from 2.86–3.13 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Dy–Si bond distances ranging from 2.87–3.26 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent DySi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent DySi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.34–2.50 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Dy3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.58 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Dy3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(CoSi)2 by Materials Project

DyCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Dy–Si bond lengths are 3.01 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 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCoSi2 by Materials Project

DyCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Dy–Co bond lengths are 3.07 Å. There are a spread of Dy–Si bond distances ranging from 3.02–3.15 Å. Co is bonded in a 9-coordinate geometry to four equivalent Dy 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 12-coordinate geometry to four equivalent Dy and four equivalent Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Dy, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗