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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 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↗