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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaSnIr by Materials Project

LaIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.11 Å) and one longer (3.12 Å) La–Ir bond lengths. There are two shorter (3.33 Å) and four longer (3.45 Å) La–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.89 Å. Sn is bonded in a 12-coordinate geometry to six equivalent La and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5(Sn5Ir2)2 by Materials Project

La5(Ir2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Sn atoms. All La–Ir bond lengths are 3.53 Å. There are eight shorter (3.33 Å) and four longer (3.58 Å) La–Sn bond lengths. In the second La site, La is bonded to four equivalent Ir and eight Sn atoms to form distorted face-sharing LaSn8Ir4 cuboctahedra. All La–Ir bond lengths are 3.37 Å. There are a spread of La–Sn bond distances ranging from 3.21–3.39 Å. In the third La site, La is bonded in a 10-coordinate geometry to four equivalent Ir and ten Sn atoms. All La–Ir bond lengths are 3.70 Å. There are a spread of La–Sn bond distances ranging from 3.56–3.65 Å. Ir is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.67–2.76 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five La, two equivalent Ir, and three Sn atoms. There are one shorter (2.97 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four La, two equivalent Ir, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗