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DOE OSTI2020

Materials Data on Ti4Si7Ni4 by Materials Project

Ti4Ni4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to seven Si+2.86- atoms to form TiSi7 pentagonal bipyramids that share corners with eight equivalent NiSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, an edgeedge with one TiSi7 pentagonal bipyramid, faces with four equivalent NiSi6 octahedra, and faces with six TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–Si bond distances ranging from 2.57–2.77 Å. In the second Ti3+ site, Ti3+ is bonded to seven Si+2.86- atoms to form distorted TiSi7 pentagonal bipyramids that share corners with eight equivalent NiSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, edges with three equivalent TiSi7 pentagonal bipyramids, faces with four equivalent NiSi6 octahedra, and faces with six TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ti–Si bond distances ranging from 2.57–2.87 Å. Ni2+ is bonded to six Si+2.86- atoms to form distorted NiSi6 octahedra that share corners with six equivalent NiSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, edges with three equivalent NiSi6 octahedra, faces with two equivalent NiSi6 octahedra, and faces with four TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Ni–Si bond distances ranging from 2.33–2.38 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Ti3+ and two equivalent Si+2.86- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Si–Si bond lengths. In the second Si+2.86- site, Si+2.86- is bonded in a 2-coordinate geometry to four Ti3+ and four equivalent Ni2+ atoms. In the third Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Ti3+ and four equivalent Ni2+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Ti3+, four equivalent Ni2+, and one Si+2.86- atom. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Si7Ni16 by Materials Project

Ni16Ti6Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ti–Si bond lengths are 2.84 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.28 Å. In the second Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.47 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Ti2+ and eight Ni1+ atoms to form a mixture of corner and face-sharing SiTi4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSiNi by Materials Project

TiNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to five equivalent Si4- atoms to form distorted TiSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.58–2.64 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ni–Si bond distances ranging from 2.30–2.36 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2SiNi3 by Materials Project

Ti2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.87 Å) and three longer (2.91 Å) Ti–Ti bond lengths. There are three shorter (2.68 Å) and six longer (2.80 Å) Ti–Ni bond lengths. All Ti–Si bond lengths are 2.80 Å. Ni is bonded to six equivalent Ti, four equivalent Ni, and two equivalent Si atoms to form NiTi6Si2Ni4 cuboctahedra that share corners with four equivalent SiTi6Ni6 cuboctahedra, corners with fourteen equivalent NiTi6Si2Ni4 cuboctahedra, edges with six equivalent NiTi6Si2Ni4 cuboctahedra, faces with six equivalent SiTi6Ni6 cuboctahedra, and faces with twelve equivalent NiTi6Si2Ni4 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.45 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. Si is bonded to six equivalent Ti and six equivalent Ni atoms to form SiTi6Ni6 cuboctahedra that share corners with twelve equivalent NiTi6Si2Ni4 cuboctahedra, edges with six equivalent SiTi6Ni6 cuboctahedra, faces with two equivalent SiTi6Ni6 cuboctahedra, and faces with eighteen equivalent NiTi6Si2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗