Materials Data on LaGeIr by Materials Project

Abstract

LaIrGe is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. In the second La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. In the third La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six La and three equivalent Ge atoms. All Ir–La bond lengths are 3.31 Å. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. Both Ge–La bond lengths are 3.25 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. The Ge–Ir bond length is 2.45 Å.