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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaIr5 by Materials Project

Ir5La crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.11 Å) and twelve longer (3.46 Å) La–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ir atoms. All Ir–Ir bond lengths are 2.67 Å. In the second Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrLa4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaIr2 by Materials Project

LaIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All La–Ir bond lengths are 3.21 Å. Ir is bonded to six equivalent La and six equivalent Ir atoms to form a mixture of face, edge, and corner-sharing IrLa6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ir7 by Materials Project

La2Ir7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of La–Ir bond distances ranging from 3.11–3.46 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.12–3.56 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.63 Å) and three longer (2.70 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to six equivalent La and six equivalent Ir atoms to form IrLa6Ir6 cuboctahedra that share corners with twelve equivalent IrLa5Ir7 cuboctahedra, edges with six equivalent IrLa6Ir6 cuboctahedra, and faces with eighteen equivalent IrLa5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. In the third Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa5Ir7 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are four shorter (2.68 Å) and two longer (2.72 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to five La and seven Ir atoms to form distorted IrLa5Ir7 cuboctahedra that share corners with seventeen IrLa6Ir6 cuboctahedra, edges with eight IrLa4Ir8 cuboctahedra, and faces with fourteen IrLa6Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–2.72 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ir2 by Materials Project

La5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to three equivalent Ir atoms. There are a spread of La–Ir bond distances ranging from 2.82–3.73 Å. In the second La site, La is bonded to four equivalent Ir atoms to form distorted edge-sharing LaIr4 tetrahedra. There are two shorter (3.05 Å) and two longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of La–Ir bond distances ranging from 2.92–3.33 Å. Ir is bonded in a 7-coordinate geometry to eight La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ir2 by Materials Project

La3Ir2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in an octahedral geometry to six equivalent Ir atoms. All La–Ir bond lengths are 3.10 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ir atoms. There are three shorter (2.95 Å) and three longer (3.17 Å) La–Ir bond lengths. In the third La site, La is bonded in a 5-coordinate geometry to five equivalent Ir atoms. There are a spread of La–Ir bond distances ranging from 2.95–3.37 Å. Ir is bonded in a 8-coordinate geometry to eight La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ir7 by Materials Project

La2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of La–Ir bond distances ranging from 3.12–3.44 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent La and six equivalent Ir atoms to form IrLa6Ir6 cuboctahedra that share corners with twelve equivalent IrLa5Ir7 cuboctahedra, edges with six equivalent IrLa6Ir6 cuboctahedra, and faces with eighteen equivalent IrLa5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.63 Å) and three longer (2.69 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa5Ir7 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.67–2.71 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.64 Å) and three longer (2.67 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa4Ir8 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.67–2.71 Å. In the sixth Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form a mixture of edge, corner, and face-sharing IrLa4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the seventh Ir site, Ir is bonded to five La and seven Ir atoms to form distorted IrLa5Ir7 cuboctahedra that share corners with seventeen IrLa6Ir6 cuboctahedra, edges with eight IrLa5Ir7 cuboctahedra, and faces with fourteen IrLa6Ir6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.74 Å) Ir–Ir bond lengths. In the eighth Ir site, Ir is bonded to four La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa4Ir8 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are two shorter (2.69 Å) and four longer (2.71 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗