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DOE OSTI2020

Materials Data on DySiIr by Materials Project

DyIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Dy–Ir bond distances ranging from 2.99–3.30 Å. There are a spread of Dy–Si bond distances ranging from 2.96–3.01 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Dy 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 Dy and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiIr)2 by Materials Project

DyIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Dy–Ir bond lengths are 3.22 Å. All Dy–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Dy and four equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing IrDy4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySi3Ir by Materials Project

DyIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.34 Å) and one longer (3.38 Å) Dy–Ir bond lengths. There are a spread of Dy–Si bond distances ranging from 3.06–3.39 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Dy and five Si atoms. There are one shorter (2.34 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 Dy, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Dy, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiIr)2 by Materials Project

DyIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.14 Å) and four longer (3.25 Å) Dy–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Dy–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Dy and four equivalent Si atoms to form distorted IrDy4Si4 tetrahedra that share corners with twelve equivalent SiDy4Ir4 tetrahedra, edges with two equivalent SiDy4Ir4 tetrahedra, edges with four equivalent IrDy4Si4 tetrahedra, and faces with four equivalent IrDy4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Dy 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 Dy and four equivalent Ir atoms to form distorted SiDy4Ir4 tetrahedra that share corners with twelve equivalent IrDy4Si4 tetrahedra, edges with two equivalent IrDy4Si4 tetrahedra, edges with four equivalent SiDy4Ir4 tetrahedra, and faces with four equivalent SiDy4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Si5Ir2)2 by Materials Project

Dy5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to twelve Si+3.20- atoms to form distorted DySi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent DySi8 hexagonal bipyramids, faces with two equivalent DySi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.92 Å) and four longer (3.27 Å) Dy–Si bond lengths. In the second Dy3+ site, Dy3+ is bonded to eight Si+3.20- atoms to form distorted DySi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent DySi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.91–3.03 Å. In the third Dy3+ site, Dy3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are eight shorter (3.20 Å) and two longer (3.24 Å) Dy–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 DySi12 cuboctahedra, corners with two equivalent DySi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent DySi8 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 Dy3+, 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 Dy3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.43 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Dy3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗