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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Zr by Materials Project

La3Zr 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 Zr atoms to form LaLa8Zr4 cuboctahedra that share corners with twelve equivalent LaLa8Zr4 cuboctahedra, edges with eight equivalent ZrLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zr4 cuboctahedra, faces with four equivalent ZrLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Zr4 cuboctahedra. All La–La bond lengths are 3.58 Å. All La–Zr bond lengths are 3.58 Å. Zr is bonded to twelve equivalent La atoms to form ZrLa12 cuboctahedra that share corners with twelve equivalent ZrLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Zr4 cuboctahedra, faces with six equivalent ZrLa12 cuboctahedra, and faces with twelve equivalent LaLa8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Zr by Materials Project

La3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Zr atoms to form distorted LaLa8Zr4 cuboctahedra that share corners with four equivalent ZrLa12 cuboctahedra, corners with fourteen equivalent LaLa8Zr4 cuboctahedra, edges with six equivalent ZrLa12 cuboctahedra, edges with twelve equivalent LaLa8Zr4 cuboctahedra, faces with four equivalent ZrLa12 cuboctahedra, and faces with sixteen equivalent LaLa8Zr4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.48–3.73 Å. There are two shorter (3.56 Å) and two longer (3.60 Å) La–Zr bond lengths. Zr is bonded to twelve equivalent La atoms to form ZrLa12 cuboctahedra that share corners with six equivalent ZrLa12 cuboctahedra, corners with twelve equivalent LaLa8Zr4 cuboctahedra, edges with eighteen equivalent LaLa8Zr4 cuboctahedra, faces with eight equivalent ZrLa12 cuboctahedra, and faces with twelve equivalent LaLa8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗