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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(AsIr)2 by Materials Project

LaIr2As2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to eight Ir and eight As atoms. There are four shorter (3.32 Å) and four longer (3.37 Å) La–Ir bond lengths. There are four shorter (3.28 Å) and four longer (3.30 Å) La–As bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent La and four equivalent As atoms. All Ir–As bond lengths are 2.58 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent La and five As atoms. There are one shorter (2.47 Å) and four longer (2.48 Å) Ir–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Ir atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent La and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAsIr by Materials Project

LaIrAs is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Ir and six equivalent As atoms to form a mixture of edge and face-sharing LaAs6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.28 Å) La–Ir bond lengths. There are four shorter (3.21 Å) and two longer (3.35 Å) La–As bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent As atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Ir–As bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent As atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Ir–As bond lengths. In the third Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent As atoms. There are two shorter (3.22 Å) and four longer (3.28 Å) Ir–La bond lengths. There are two shorter (2.47 Å) and one longer (2.48 Å) Ir–As bond lengths. As is bonded in a 9-coordinate geometry to six equivalent La and three Ir atoms.

36 MATERIALS SCIENCE↗