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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(SiIr)2 by Materials Project

YIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.15 Å) and four longer (3.26 Å) Y–Ir bond lengths. There are four shorter (3.17 Å) and four longer (3.18 Å) Y–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Y and five Si atoms. There are one shorter (2.37 Å) and four longer (2.43 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded to four equivalent Y and four equivalent Si atoms to form distorted IrY4Si4 tetrahedra that share corners with twelve equivalent SiY4Ir4 tetrahedra, edges with two equivalent SiY4Ir4 tetrahedra, edges with four equivalent IrY4Si4 tetrahedra, and faces with four equivalent IrY4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Y and four equivalent Ir atoms to form distorted SiY4Ir4 tetrahedra that share corners with twelve equivalent IrY4Si4 tetrahedra, edges with two equivalent IrY4Si4 tetrahedra, edges with four equivalent SiY4Ir4 tetrahedra, and faces with four equivalent SiY4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Y and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(SiIr)2 by Materials Project

YIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Y–Ir bond lengths are 3.23 Å. All Y–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Y and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing IrY4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSiIr2 by Materials Project

YIr2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the second Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the third Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the fourth Y site, Y is bonded in a 6-coordinate geometry to two Y, twelve equivalent Ir, and six Si atoms. All Y–Ir bond lengths are 3.33 Å. All Y–Si bond lengths are 3.22 Å. Ir is bonded in a 12-coordinate geometry to five Y, four equivalent Ir, and three Si atoms. There are two shorter (2.78 Å) and two longer (2.80 Å) Ir–Ir bond lengths. There are a spread of Ir–Si bond distances ranging from 2.42–2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the third Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSiIr by Materials Project

YIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Y–Ir bond distances ranging from 3.02–3.28 Å. There are a spread of Y–Si bond distances ranging from 2.95–3.02 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.49–2.62 Å. Si is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Si5Ir9 by Materials Project

Y4Ir9Si5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.32 Å. There are three shorter (3.07 Å) and six longer (3.10 Å) Y–Ir bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to two Y, twelve Ir, and six Si atoms. The Y–Y bond length is 3.46 Å. There are six shorter (3.27 Å) and six longer (3.40 Å) Y–Ir bond lengths. All Y–Si bond lengths are 3.21 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to five Y and three Si atoms. There are two shorter (2.42 Å) and one longer (2.56 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Y and four Si atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Ir–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Ir atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Ir atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(SiIr)2 by Materials Project

YIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Y–Ir bond lengths are 3.24 Å. All Y–Si bond lengths are 3.25 Å. Ir is bonded in a 9-coordinate geometry to four equivalent Y, one Ir, and four equivalent Si atoms. The Ir–Ir bond length is 2.61 Å. All Ir–Si bond lengths are 2.40 Å. Si is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(Si5Ir2)2 by Materials Project

Y5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to twelve Si+3.20- atoms to form distorted YSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent YSi8 hexagonal bipyramids, faces with two equivalent YSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.93 Å) and four longer (3.27 Å) Y–Si bond lengths. In the second Y3+ site, Y3+ is bonded to eight Si+3.20- atoms to form distorted YSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent YSi12 cuboctahedra, faces with two equivalent YSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Y–Si bond distances ranging from 2.91–3.04 Å. In the third Y3+ site, Y3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are eight shorter (3.21 Å) and two longer (3.24 Å) Y–Si bond lengths. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent YSi12 cuboctahedra, corners with two equivalent YSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one YSi12 cuboctahedra, and faces with two equivalent YSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.40–2.50 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Y3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.37 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Y3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.44 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Y3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si5Ir3 by Materials Project

Y2Ir3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.95–3.26 Å. There are two inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.46 Å) and two longer (2.59 Å) Ir–Si bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.34–2.45 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Ir+4.67+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Y3+, three Ir+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.53 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, three Ir+4.67+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗