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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2Fe3Si5 by Materials Project

Sc2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 2.66–2.96 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.31–2.35 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.28 Å) and two longer (2.58 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Sc3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sc3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Fe2+, and one Si+2.40- atom. The Si–Si bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFeSi by Materials Project

ScFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded in a 5-coordinate geometry to six equivalent Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.04 Å. Fe2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Fe–Si bond lengths. Si4- is bonded in a 10-coordinate geometry to six equivalent Sc2+ and four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFeSi2 by Materials Project

ScFeSi2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.97 Å) and two longer (3.02 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.76–2.90 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to four Fe and seven Si atoms. There are two shorter (3.00 Å) and two longer (3.01 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.69–2.83 Å. In the third Sc site, Sc is bonded in a 8-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.92 Å) and two longer (2.99 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.75–2.88 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four Sc and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.49 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted corner, edge, and face-sharing FeSc4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.47 Å. In the third Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted corner, edge, and face-sharing FeSc4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. There are four shorter (2.42 Å) and two longer (2.48 Å) Fe–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Sc, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four Sc, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Sc and four Fe atoms. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Si atom. The Si–Si bond length is 2.37 Å. In the fifth Si site, Si is bonded in a 12-coordinate geometry to four Sc and four Fe atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three equivalent Sc, three Fe, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2FeSi2 by Materials Project

Sc2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent ScSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Sc–Si bond distances ranging from 2.71–2.97 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–3.15 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.27–2.38 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Fe2Si3 by Materials Project

Sc3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form ScSi5 trigonal bipyramids that share corners with four equivalent FeSi4 tetrahedra, corners with six equivalent ScSi5 trigonal bipyramids, and edges with four equivalent FeSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.71–3.08 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.14 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with three equivalent FeSi4 tetrahedra, corners with two equivalent ScSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, and edges with two equivalent ScSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.26–2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc+2.67+ and two equivalent Fe2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc+2.67+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(FeSi)2 by Materials Project

Sc(FeSi)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.69–3.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.43 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.40–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+ and five Fe+2.50+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Sc3+, five Fe+2.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(Fe2Si)2 by Materials Project

Sc(Fe2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.00 Å) and eight longer (3.13 Å) Sc–Fe bond lengths. There are two shorter (2.75 Å) and four longer (2.83 Å) Sc–Si bond lengths. Fe is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Si atoms. There are one shorter (2.31 Å) and two longer (2.35 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Fe atoms.

36 MATERIALS SCIENCE↗