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All sourcesNASA NTRSDOE OSTI
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 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↗