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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScSi7Rh3 by Materials Project

ScRh3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing ScSi12 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.17 Å) Sc–Si bond lengths. Rh3+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are five shorter (2.44 Å) and two longer (2.50 Å) Rh–Si bond lengths. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and three equivalent Rh3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSiRh by Materials Project

ScRhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Si atoms. There are a spread of Sc–Rh bond distances ranging from 2.89–3.12 Å. There are two shorter (2.83 Å) and three longer (2.86 Å) Sc–Si bond lengths. Rh is bonded in a 4-coordinate geometry to six equivalent Sc and four equivalent Si atoms. There are three shorter (2.45 Å) and one longer (2.49 Å) Rh–Si bond lengths. Si is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSi2Rh by Materials Project

ScRhSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to five equivalent Rh and seven Si atoms. There are a spread of Sc–Rh bond distances ranging from 2.87–3.12 Å. There are a spread of Sc–Si bond distances ranging from 2.77–2.86 Å. Rh is bonded in a 12-coordinate geometry to five equivalent Sc and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Rh, and three equivalent Si atoms. There are one shorter (2.49 Å) and two longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc, three equivalent Rh, and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSiRh2 by Materials Project

ScRh2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sc–Rh bond lengths are 2.67 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Si atoms. All Rh–Si bond lengths are 2.67 Å. Si is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Si3Rh by Materials Project

Sc3RhSi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.94 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent RhSi4 tetrahedra, edges with four equivalent ScSi6 pentagonal pyramids, and edges with two equivalent RhSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.75–2.89 Å. In the third Sc3+ site, Sc3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.88 Å. Rh3+ is bonded to four Si4- atoms to form RhSi4 tetrahedra that share corners with three equivalent ScSi6 pentagonal pyramids, corners with two equivalent RhSi4 tetrahedra, and edges with two equivalent ScSi6 pentagonal pyramids. There are a spread of Rh–Si bond distances ranging from 2.39–2.55 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, two equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, one Rh3+, and two Si4- atoms. The Si–Si bond length is 2.44 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Rh3+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(Si5Rh2)2 by Materials Project

Sc5(Rh2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to twelve Si+2.40- atoms to form distorted ScSi12 cuboctahedra that share corners with eight equivalent RhSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent RhSi5 trigonal bipyramids. There are eight shorter (2.77 Å) and four longer (3.21 Å) Sc–Si bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to eight Si+2.40- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent RhSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent RhSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.81–3.04 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 3.09–3.24 Å. Rh3+ is bonded to five Si+2.40- atoms to form distorted RhSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent RhSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Rh–Si bond distances ranging from 2.35–2.46 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Sc+2.40+, two equivalent Rh3+, and one Si+2.40- atom. The Si–Si bond length is 2.31 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Sc+2.40+ and two equivalent Rh3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Sc+2.40+ and two equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗