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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoSiIr by Materials Project

HoIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Ho–Ir bond distances ranging from 2.99–3.28 Å. There are a spread of Ho–Si bond distances ranging from 2.94–3.00 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.48–2.58 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(SiIr)2 by Materials Project

Ho(IrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Ho–Ir bond lengths are 3.22 Å. All Ho–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Ho and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing IrHo4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Si13Ir4 by Materials Project

Ho3Ir4Si13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho3+ is bonded to twelve equivalent Si+2.15- atoms to form distorted HoSi12 cuboctahedra that share corners with eight equivalent IrSi6 pentagonal pyramids, edges with eight equivalent HoSi12 cuboctahedra, faces with two equivalent HoSi12 cuboctahedra, faces with four equivalent SiSi12 cuboctahedra, and faces with four equivalent IrSi6 pentagonal pyramids. There are eight shorter (3.08 Å) and four longer (3.19 Å) Ho–Si bond lengths. Ir+4.75+ is bonded to six equivalent Si+2.15- atoms to form distorted IrSi6 pentagonal pyramids that share corners with six equivalent HoSi12 cuboctahedra, corners with six equivalent IrSi6 pentagonal pyramids, faces with two equivalent SiSi12 cuboctahedra, and faces with three equivalent HoSi12 cuboctahedra. All Ir–Si bond lengths are 2.43 Å. There are two inequivalent Si+2.15- sites. In the first Si+2.15- site, Si+2.15- is bonded in a 2-coordinate geometry to three equivalent Ho3+, two equivalent Ir+4.75+, and one Si+2.15- atom. The Si–Si bond length is 2.84 Å. In the second Si+2.15- site, Si+2.15- is bonded to twelve equivalent Si+2.15- atoms to form SiSi12 cuboctahedra that share faces with twelve equivalent HoSi12 cuboctahedra and faces with eight equivalent IrSi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Si5Ir2)2 by Materials Project

Ho5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to twelve Si+3.20- atoms to form distorted HoSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent HoSi8 hexagonal bipyramids, faces with two equivalent HoSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.91 Å) and four longer (3.27 Å) Ho–Si bond lengths. In the second Ho3+ site, Ho3+ is bonded to eight Si+3.20- atoms to form distorted HoSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent HoSi12 cuboctahedra, faces with two equivalent HoSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Ho–Si bond distances ranging from 2.89–3.03 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are a spread of Ho–Si bond distances ranging from 3.19–3.24 Å. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent HoSi12 cuboctahedra, corners with two equivalent HoSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one HoSi12 cuboctahedra, and faces with two equivalent HoSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.50 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 Ho3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.34 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Ho3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.42 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Ho3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(SiIr)2 by Materials Project

Ho(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.13 Å) and four longer (3.25 Å) Ho–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Ho–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ho and four equivalent Si atoms to form distorted IrHo4Si4 tetrahedra that share corners with twelve equivalent SiHo4Ir4 tetrahedra, edges with two equivalent SiHo4Ir4 tetrahedra, edges with four equivalent IrHo4Si4 tetrahedra, and faces with four equivalent IrHo4Si4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ho and five Si atoms. There are one shorter (2.37 Å) and four longer (2.42 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Ho and four equivalent Ir atoms to form distorted SiHo4Ir4 tetrahedra that share corners with twelve equivalent IrHo4Si4 tetrahedra, edges with two equivalent IrHo4Si4 tetrahedra, edges with four equivalent SiHo4Ir4 tetrahedra, and faces with four equivalent SiHo4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSi3Ir by Materials Project

HoIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Si atoms. All Ho–Ir bond lengths are 3.32 Å. There are a spread of Ho–Si bond distances ranging from 3.07–3.36 Å. Ir is bonded in a 5-coordinate geometry to four equivalent Ho and five Si atoms. There are one shorter (2.33 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ho, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ho, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗