The crystal structures and magnetic properties of TiFeSi coexisting in hexagonal and orthorhombic symmetries
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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.
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