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DOE OSTI2020

Materials Data on Tb2Si5Ni3 by Materials Project

Tb2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.87–3.11 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 2.28–2.32 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 (2.61 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 Tb3+ 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 Tb3+, 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 Tb3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(SiNi5)2 by Materials Project

TbNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.89–3.07 Å. All Tb–Si bond lengths are 3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form NiTb2Si2Ni8 cuboctahedra that share corners with six equivalent SiTb2Ni10 cuboctahedra, corners with twelve NiTb2Si2Ni8 cuboctahedra, edges with four equivalent NiTb2Si2Ni8 cuboctahedra, edges with four equivalent SiTb2Ni10 cuboctahedra, faces with two equivalent SiTb2Ni10 cuboctahedra, and faces with twelve NiTb2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.34 Å. In the second Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form distorted NiTb2Si2Ni8 cuboctahedra that share corners with four equivalent SiTb2Ni10 cuboctahedra, corners with fourteen NiTb2Si2Ni8 cuboctahedra, edges with two equivalent SiTb2Ni10 cuboctahedra, edges with five NiTb2Si2Ni8 cuboctahedra, faces with four equivalent SiTb2Ni10 cuboctahedra, and faces with eleven NiTb2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.60 Å. Both Ni–Si bond lengths are 2.31 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to one Tb, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.98 Å. Both Ni–Si bond lengths are 2.53 Å. Si is bonded to two equivalent Tb and ten Ni atoms to form distorted SiTb2Ni10 cuboctahedra that share corners with four equivalent SiTb2Ni10 cuboctahedra, corners with fourteen NiTb2Si2Ni8 cuboctahedra, edges with eight NiTb2Si2Ni8 cuboctahedra, faces with four equivalent SiTb2Ni10 cuboctahedra, and faces with ten NiTb2Si2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(SiNi)2 by Materials Project

TbNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tb–Si bond lengths are 3.06 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSi2Ni by Materials Project

TbNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.03–3.12 Å. Ni4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.33 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent Tb4+ and four equivalent Ni4+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Tb4+, one Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(SiNi5)2 by Materials Project

TbNi10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eighteen Ni and two equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.13 Å. Both Tb–Si bond lengths are 2.88 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.40–2.79 Å. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are four shorter (2.34 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.57 Å. In the third Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.47 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to one Tb and nine Ni atoms. The Ni–Ni bond length is 2.44 Å. Si is bonded in a 10-coordinate geometry to one Tb, eight Ni, and one Si atom. The Si–Si bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSiNi4 by Materials Project

TbNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.11 Å. All Tb–Si bond lengths are 3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb, five Ni, and two equivalent Si atoms. There are four shorter (2.47 Å) and one longer (2.58 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Si atoms to form NiTb4Si2Ni6 cuboctahedra that share corners with four equivalent SiTb4Ni8 cuboctahedra, corners with twelve equivalent NiTb4Si2Ni6 cuboctahedra, edges with four equivalent SiTb4Ni8 cuboctahedra, edges with six equivalent NiTb4Si2Ni6 cuboctahedra, faces with four equivalent SiTb4Ni8 cuboctahedra, and faces with six equivalent NiTb4Si2Ni6 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 Tb and eight Ni atoms to form distorted SiTb4Ni8 cuboctahedra that share corners with eight equivalent NiTb4Si2Ni6 cuboctahedra, corners with eight equivalent SiTb4Ni8 cuboctahedra, edges with two equivalent SiTb4Ni8 cuboctahedra, edges with eight equivalent NiTb4Si2Ni6 cuboctahedra, faces with two equivalent SiTb4Ni8 cuboctahedra, and faces with eight equivalent NiTb4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Si3Ni by Materials Project

Tb3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Tb+3.33+ sites. In the first Tb+3.33+ site, Tb+3.33+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.95–3.10 Å. In the second Tb+3.33+ site, Tb+3.33+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing TbSi5 trigonal bipyramids. There are four shorter (2.96 Å) and one longer (3.05 Å) Tb–Si bond lengths. In the third Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.05–3.26 Å. Ni2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.22 Å) and two longer (2.32 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb+3.33+ and two equivalent Ni2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb+3.33+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Tb+3.33+, one Ni2+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSi3Ni8 by Materials Project

TbNi8Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.12–3.32 Å. There are five inequivalent Ni+1.12+ sites. In the first Ni+1.12+ site, Ni+1.12+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.54 Å. In the second Ni+1.12+ site, Ni+1.12+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.33–2.36 Å. In the third Ni+1.12+ site, Ni+1.12+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.35–2.48 Å. In the fourth Ni+1.12+ site, Ni+1.12+ is bonded in a distorted rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.57 Å) and two longer (2.66 Å) Ni–Si bond lengths. In the fifth Ni+1.12+ site, Ni+1.12+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Tb3+, nine Ni+1.12+, and one Si4- atom. The Si–Si bond length is 2.66 Å. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Tb3+ and ten Ni+1.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSiNi by Materials Project

TbNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.96–3.15 Å. Ni1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.45–2.56 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Tb3+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Si2Ni by Materials Project

Tb3NiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb 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) Tb–Ni bond lengths. There are a spread of Tb–Si bond distances ranging from 2.96–3.03 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Tb–Ni bond length is 2.84 Å. There are a spread of Tb–Si bond distances ranging from 2.98–3.18 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Ni and five Si atoms. Both Tb–Ni bond lengths are 2.83 Å. There are a spread of Tb–Si bond distances ranging from 2.95–3.61 Å. Ni is bonded in a 9-coordinate geometry to six Tb and three Si atoms. All Ni–Si bond lengths are 2.45 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Ni atom.

36 MATERIALS SCIENCE↗