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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiFeSi2 by Materials Project

TiFeSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to six Fe and seven Si atoms. There are a spread of Ti–Fe bond distances ranging from 2.87–3.00 Å. There are a spread of Ti–Si bond distances ranging from 2.58–2.73 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four Fe and eight Si atoms. There are a spread of Ti–Fe bond distances ranging from 2.83–2.92 Å. There are a spread of Ti–Si bond distances ranging from 2.55–2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Ti, one Fe, and six Si atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.26–2.45 Å. In the second Fe site, Fe is bonded to four Ti, two equivalent Fe, and six Si atoms to form a mixture of distorted face and edge-sharing FeTi4Fe2Si6 cuboctahedra. There are a spread of Fe–Si bond distances ranging from 2.34–2.39 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Ti and four Fe atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to three Ti, three Fe, and one Si atom. The Si–Si bond length is 2.36 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Ti, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.38 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Ti and four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeSi by Materials Project

TiFeSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to five Si4- atoms to form distorted TiSi5 trigonal bipyramids that share corners with five equivalent TiSi6 square pyramids, corners with two equivalent FeSi4 tetrahedra, an edgeedge with one TiSi6 square pyramid, edges with two equivalent FeSi4 tetrahedra, edges with two equivalent TiSi5 trigonal bipyramids, and a faceface with one TiSi6 square pyramid. There are a spread of Ti–Si bond distances ranging from 2.54–2.58 Å. In the second Ti2+ site, Ti2+ is bonded to six Si4- atoms to form distorted TiSi6 square pyramids that share corners with four equivalent FeSi4 tetrahedra, corners with five equivalent TiSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, an edgeedge with one TiSi5 trigonal bipyramid, faces with two equivalent TiSi6 square pyramids, and a faceface with one TiSi5 trigonal bipyramid. There are a spread of Ti–Si bond distances ranging from 2.54–3.07 Å. In the third Ti2+ site, Ti2+ is bonded in a 4-coordinate geometry to five Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.54–2.76 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Si4- atoms to form distorted FeSi4 tetrahedra that share corners with four equivalent TiSi6 square pyramids, corners with two equivalent FeSi4 tetrahedra, corners with two equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi6 square pyramids, and edges with two equivalent TiSi5 trigonal bipyramids. There are two shorter (2.38 Å) and two longer (2.41 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.39 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four Ti2+ and six Fe2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ti2+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFe2Si by Materials Project

Fe2TiSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Si atoms. All Ti–Fe bond lengths are 2.46 Å. All Ti–Si bond lengths are 2.85 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Si atoms. All Fe–Si bond lengths are 2.46 Å. Si is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗