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DOE OSTI2020

Materials Data on Nd(SiIr)2 by Materials Project

NdIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.18 Å. Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Ir3+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSiIr by Materials Project

NdIrSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Si atoms. There are three shorter (3.12 Å) and one longer (3.46 Å) Nd–Ir bond lengths. There are one shorter (3.13 Å) and three longer (3.20 Å) Nd–Si bond lengths. Ir is bonded in a 3-coordinate geometry to four equivalent Nd and three equivalent Si atoms. All Ir–Si bond lengths are 2.34 Å. Si is bonded in a 3-coordinate geometry to four equivalent Nd and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(SiIr)2 by Materials Project

NdIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.27 Å. Ir3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ir–Si bond lengths are 2.42 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Nd2+ and four equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi3Ir by Materials Project

NdIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.38 Å) and one longer (3.40 Å) Nd–Ir bond lengths. There are a spread of Nd–Si bond distances ranging from 3.13–3.37 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Nd and five Si atoms. There are one shorter (2.38 Å) and four longer (2.39 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 Nd, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Nd, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi2Ir3 by Materials Project

NdIr3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Nd, twelve Ir, and six equivalent Si atoms. Both Nd–Nd bond lengths are 3.65 Å. There are a spread of Nd–Ir bond distances ranging from 3.18–3.55 Å. There are a spread of Nd–Si bond distances ranging from 3.18–3.37 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Si atoms. All Ir–Si bond lengths are 2.48 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Si atoms. There are two shorter (2.44 Å) and two longer (2.46 Å) Ir–Si bond lengths. Si is bonded in a 10-coordinate geometry to three equivalent Nd and six Ir atoms.

36 MATERIALS SCIENCE↗