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DOE OSTI2020

Materials Data on Dy2Si5Ni3 by Materials Project

Dy2Ni3Si5 crystallizes in the orthorhombic Ibam 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 2.86–3.11 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.32 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.60 Å) Ni–Si bond lengths. 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 Dy3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Dy3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySi2Ni by Materials Project

DyNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Dy–Ni bond lengths are 3.05 Å. There are a spread of Dy–Si bond distances ranging from 3.01–3.11 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Dy and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.33 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 Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Dy, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiNi)2 by Materials Project

DyNi2Si2 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 3.05 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.30 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiNi5)2 by Materials Project

DyNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–3.07 Å. All Dy–Si bond lengths are 3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Dy, eight Ni, and two equivalent Si atoms to form NiDy2Si2Ni8 cuboctahedra that share corners with six equivalent SiDy2Ni10 cuboctahedra, corners with twelve NiDy2Si2Ni8 cuboctahedra, edges with four equivalent NiDy2Si2Ni8 cuboctahedra, edges with four equivalent SiDy2Ni10 cuboctahedra, faces with two equivalent SiDy2Ni10 cuboctahedra, and faces with twelve NiDy2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Dy, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.97 Å. Both Ni–Si bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to two equivalent Dy, eight Ni, and two equivalent Si atoms to form distorted NiDy2Si2Ni8 cuboctahedra that share corners with four equivalent SiDy2Ni10 cuboctahedra, corners with fourteen NiDy2Si2Ni8 cuboctahedra, edges with two equivalent SiDy2Ni10 cuboctahedra, edges with five NiDy2Si2Ni8 cuboctahedra, faces with four equivalent SiDy2Ni10 cuboctahedra, and faces with eleven NiDy2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Dy and ten Ni atoms to form distorted SiDy2Ni10 cuboctahedra that share corners with four equivalent SiDy2Ni10 cuboctahedra, corners with fourteen NiDy2Si2Ni8 cuboctahedra, edges with eight NiDy2Si2Ni8 cuboctahedra, faces with four equivalent SiDy2Ni10 cuboctahedra, and faces with ten NiDy2Si2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySiNi4 by Materials Project

DyNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Dy–Ni bond distances ranging from 2.80–3.11 Å. All Dy–Si bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy, five Ni, and two equivalent Si atoms. There are four shorter (2.46 Å) and one longer (2.57 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. In the second Ni site, Ni is bonded to four equivalent Dy, six Ni, and two equivalent Si atoms to form NiDy4Si2Ni6 cuboctahedra that share corners with four equivalent SiDy4Ni8 cuboctahedra, corners with twelve equivalent NiDy4Si2Ni6 cuboctahedra, edges with four equivalent SiDy4Ni8 cuboctahedra, edges with six equivalent NiDy4Si2Ni6 cuboctahedra, faces with four equivalent SiDy4Ni8 cuboctahedra, and faces with six equivalent NiDy4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Si bond lengths are 2.41 Å. Si is bonded to four equivalent Dy and eight Ni atoms to form distorted SiDy4Ni8 cuboctahedra that share corners with eight equivalent NiDy4Si2Ni6 cuboctahedra, corners with eight equivalent SiDy4Ni8 cuboctahedra, edges with two equivalent SiDy4Ni8 cuboctahedra, edges with eight equivalent NiDy4Si2Ni6 cuboctahedra, faces with two equivalent SiDy4Ni8 cuboctahedra, and faces with eight equivalent NiDy4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Si3Ni by Materials Project

Dy2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Dy is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing DySi9Ni3 cuboctahedra. There are one shorter (2.99 Å) and two longer (3.00 Å) Dy–Ni bond lengths. There are a spread of Dy–Si bond distances ranging from 2.99–3.12 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Si atoms. All Ni–Si bond lengths are 2.32 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Si atoms. There are one shorter (2.31 Å) and two longer (2.33 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Si2Ni by Materials Project

Dy3NiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to three equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and two longer (3.00 Å) Dy–Ni bond lengths. There are a spread of Dy–Si bond distances ranging from 2.96–3.03 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Dy–Ni bond length is 2.84 Å. There are a spread of Dy–Si bond distances ranging from 2.98–3.17 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to two equivalent Ni and five Si atoms. Both Dy–Ni bond lengths are 2.82 Å. There are a spread of Dy–Si bond distances ranging from 2.95–3.61 Å. Ni is bonded in a 9-coordinate geometry to six Dy and three Si atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Dy and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(SiNi3)2 by Materials Project

Dy3Ni6Si2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.82 Å) and four longer (2.93 Å) Dy–Ni bond lengths. All Dy–Si bond lengths are 3.11 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Dy, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Si bond lengths are 2.41 Å. Si is bonded to six equivalent Dy and six equivalent Ni atoms to form a mixture of face and corner-sharing SiDy6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗