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Results for “Ir-Sc-Si”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScSi7Ir3 by Materials Project

ScIr3Si7 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 (3.13 Å) and six longer (3.17 Å) Sc–Si bond lengths. Ir3+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.51 Å. 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 Ir3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSiIr by Materials Project

ScIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Sc–Ir bond distances ranging from 2.90–3.07 Å. There are a spread of Sc–Si bond distances ranging from 2.80–2.88 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Si atoms. There are three shorter (2.46 Å) and one longer (2.49 Å) Ir–Si bond lengths. Si is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Si3Ir by Materials Project

Sc3IrSi3 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 2.70–2.96 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 IrSi4 tetrahedra, edges with four equivalent ScSi6 pentagonal pyramids, and edges with two equivalent IrSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.73–2.89 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. Ir3+ is bonded to four Si4- atoms to form IrSi4 tetrahedra that share corners with three equivalent ScSi6 pentagonal pyramids, corners with two equivalent IrSi4 tetrahedra, and edges with two equivalent ScSi6 pentagonal pyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.52 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 Ir3+, and one Si4- atom. The Si–Si bond length is 2.41 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, one Ir3+, 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 Ir3+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(Si5Ir2)2 by Materials Project

Sc5Ir4Si10 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 IrSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.77 Å) and four longer (3.22 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 IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.80–3.02 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 3.10–3.24 Å. Ir3+ is bonded to five Si+2.40- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.45 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 Ir3+, and one Si+2.40- atom. The Si–Si bond length is 2.30 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 Ir3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Sc+2.40+, two equivalent Ir3+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Si6Ir7 by Materials Project

Sc4Ir7Si6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Ir and six equivalent Si atoms to form ScSi6Ir6 cuboctahedra that share corners with twelve equivalent ScSi6Ir6 cuboctahedra, faces with six equivalent ScSi6Ir6 cuboctahedra, and faces with two equivalent IrSi6 octahedra. All Sc–Ir bond lengths are 2.85 Å. All Sc–Si bond lengths are 2.91 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Si atoms to form IrSi6 octahedra that share faces with eight equivalent ScSi6Ir6 cuboctahedra. All Ir–Si bond lengths are 2.56 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Si atoms. All Ir–Si bond lengths are 2.50 Å. Si is bonded in a 9-coordinate geometry to four equivalent Sc and five Ir atoms.

36 MATERIALS SCIENCE↗