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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaSiIr by Materials Project

LaIrSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Si atoms. There are three shorter (3.15 Å) and one longer (3.25 Å) La–Ir bond lengths. There are one shorter (3.28 Å) and three longer (3.33 Å) La–Si bond lengths. Ir is bonded in a 3-coordinate geometry to four equivalent La and three equivalent Si atoms. All Ir–Si bond lengths are 2.35 Å. Si is bonded in a 3-coordinate geometry to four equivalent La and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(SiIr)2 by Materials Project

La(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.22 Å) and four longer (3.25 Å) La–Si bond lengths. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in a 5-coordinate geometry to five Si4- atoms. All Ir–Si bond lengths are 2.46 Å. In the second Ir3+ site, 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 2.47 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La2+ and five Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent La2+ and four equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSi3Ir by Materials Project

LaIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. All La–Ir bond lengths are 3.41 Å. There are a spread of La–Si bond distances ranging from 3.15–3.39 Å. Ir is bonded in a 5-coordinate geometry to five equivalent La and five Si atoms. All Ir–Si bond lengths are 2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent La, two equivalent Ir, and two equivalent Si atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si site, Si is bonded in a distorted single-bond geometry to four equivalent La, one Ir, and four equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(SiIr)2 by Materials Project

La(IrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.21 Å. Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La2+, four equivalent Ir3+, and one Si4- atom. The Si–Si bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(SiIr)3 by Materials Project

La2(IrSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2(IrSi)3 ribbon oriented in the (0, 0, 1) direction. La is bonded in a linear geometry to one Ir and one Si atom. The La–Ir bond length is 2.22 Å. The La–Si bond length is 2.96 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to one La and one Si atom. The Ir–Si bond length is 2.30 Å. In the second Ir site, Ir is bonded in a linear geometry to two equivalent Si atoms. Both Ir–Si bond lengths are 2.27 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a linear geometry to one La and one Ir atom. In the second Si site, Si is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗