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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiCoSi by Materials Project

TiCoSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti2+ is bonded to five Si4- atoms to form distorted TiSi5 square pyramids that share corners with ten equivalent TiSi5 square pyramids, corners with six equivalent CoSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with six equivalent CoSi4 tetrahedra. There are four shorter (2.57 Å) and one longer (2.62 Å) Ti–Si bond lengths. Co2+ is bonded to four Si4- atoms to form distorted CoSi4 tetrahedra that share corners with six equivalent TiSi5 square pyramids, corners with ten equivalent CoSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with two equivalent CoSi4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.36 Å) Co–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ti2+ and six equivalent Co2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ti2+ and three equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCoSi by Materials Project

TiCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to five equivalent Si4- atoms to form distorted TiSi5 square pyramids that share corners with eight equivalent TiSi5 square pyramids, corners with eight equivalent CoSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with six equivalent CoSi4 tetrahedra. There are two shorter (2.61 Å) and three longer (2.63 Å) Ti–Si bond lengths. Co2+ is bonded to four equivalent Si4- atoms to form distorted CoSi4 tetrahedra that share corners with eight equivalent TiSi5 square pyramids, corners with eight equivalent CoSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.28–2.34 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCo2Si by Materials Project

Co2TiSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a 8-coordinate geometry to eight equivalent Co1+ and six equivalent Si4- atoms. All Ti–Co bond lengths are 2.49 Å. All Ti–Si bond lengths are 2.87 Å. Co1+ is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Si4- atoms. All Co–Si bond lengths are 2.49 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Ti2+ and eight equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Co16Si7 by Materials Project

Ti6Co16Si7 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 2.83 Å. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.45 Å) Co–Si bond lengths. In the second Co1+ site, Co1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.27 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Co1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Ti2+ and eight Co1+ atoms to form a mixture of corner and face-sharing SiTi4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CoSi by Materials Project

Ti2CoSi is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, six equivalent Co, and four equivalent Si atoms. All Ti–Ti bond lengths are 2.61 Å. All Ti–Co bond lengths are 3.01 Å. All Ti–Si bond lengths are 2.61 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Co, and six equivalent Si atoms. All Ti–Co bond lengths are 2.61 Å. All Ti–Si bond lengths are 3.01 Å. Co is bonded in a 8-coordinate geometry to ten Ti and four equivalent Si atoms. All Co–Si bond lengths are 2.61 Å. Si is bonded in a 8-coordinate geometry to ten Ti and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Co3Si by Materials Project

Ti2Co3Si 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 Co, and three equivalent Si atoms. There are one shorter (2.83 Å) and three longer (2.92 Å) Ti–Ti bond lengths. There are three shorter (2.65 Å) and six longer (2.80 Å) Ti–Co bond lengths. All Ti–Si bond lengths are 2.82 Å. Co is bonded to six equivalent Ti, four equivalent Co, and two equivalent Si atoms to form CoTi6Co4Si2 cuboctahedra that share corners with four equivalent SiTi6Co6 cuboctahedra, corners with fourteen equivalent CoTi6Co4Si2 cuboctahedra, edges with six equivalent CoTi6Co4Si2 cuboctahedra, faces with six equivalent SiTi6Co6 cuboctahedra, and faces with twelve equivalent CoTi6Co4Si2 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.33 Å. Si is bonded to six equivalent Ti and six equivalent Co atoms to form SiTi6Co6 cuboctahedra that share corners with twelve equivalent CoTi6Co4Si2 cuboctahedra, edges with six equivalent SiTi6Co6 cuboctahedra, faces with two equivalent SiTi6Co6 cuboctahedra, and faces with eighteen equivalent CoTi6Co4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Co4Si7 by Materials Project

Ti4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Si+2.86- atoms to form TiSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, edges with three equivalent TiSi7 pentagonal bipyramids, faces with four equivalent CoSi6 octahedra, and faces with six TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Si bond distances ranging from 2.61–2.80 Å. In the second Ti4+ site, Ti4+ is bonded to seven Si+2.86- atoms to form TiSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, an edgeedge with one TiSi7 pentagonal bipyramid, faces with four equivalent CoSi6 octahedra, and faces with six TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Ti–Si bond distances ranging from 2.58–2.77 Å. Co1+ is bonded to six Si+2.86- atoms to form distorted CoSi6 octahedra that share corners with six equivalent CoSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, edges with three equivalent CoSi6 octahedra, faces with two equivalent CoSi6 octahedra, and faces with four TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are two shorter (2.29 Å) and four longer (2.34 Å) Co–Si bond lengths. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Ti4+ and four equivalent Co1+ atoms. In the second Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Ti4+ and four equivalent Co1+ atoms. In the third Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Ti4+, four equivalent Co1+, and one Si+2.86- atom. The Si–Si bond length is 2.37 Å. In the fourth Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Ti4+ and two equivalent Si+2.86- atoms. Both Si–Si bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗