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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Cd by Materials Project

La3Cd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight equivalent La and four equivalent Cd atoms. There are a spread of La–La bond distances ranging from 3.44–3.85 Å. There are two shorter (3.46 Å) and two longer (3.65 Å) La–Cd bond lengths. Cd is bonded to twelve equivalent La atoms to form a mixture of corner and face-sharing CdLa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Cd by Materials Project

La3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Cd atoms to form distorted LaLa8Cd4 cuboctahedra that share corners with twelve equivalent LaLa8Cd4 cuboctahedra, edges with eight equivalent CdLa12 cuboctahedra, edges with sixteen equivalent LaLa8Cd4 cuboctahedra, faces with four equivalent CdLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Cd4 cuboctahedra. All La–La bond lengths are 3.59 Å. All La–Cd bond lengths are 3.59 Å. Cd is bonded to twelve equivalent La atoms to form CdLa12 cuboctahedra that share corners with twelve equivalent CdLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Cd4 cuboctahedra, faces with six equivalent CdLa12 cuboctahedra, and faces with twelve equivalent LaLa8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Cd(FeO3)4 by Materials Project

La3Cd(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. In the third La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.45 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the second O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the third O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two La and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to two La, two Fe, and one Cd atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the eighth O site, O is bonded to two La and two Fe atoms to form distorted edge-sharing OLa2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗