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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaY3(MnSi)4 by Materials Project

LaY3(MnSi)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.84 Å. All La–Mn bond lengths are 3.24 Å. There are four shorter (3.04 Å) and one longer (3.51 Å) La–Si bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to four equivalent Mn and five Si atoms. All Y–Mn bond lengths are 3.07 Å. There are four shorter (2.94 Å) and one longer (3.35 Å) Y–Si bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent La, four equivalent Mn, and four equivalent Si atoms. All Y–Mn bond lengths are 3.03 Å. All Y–Si bond lengths are 2.94 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to four equivalent Mn and five Si atoms. All Y–Mn bond lengths are 3.05 Å. There are four shorter (2.94 Å) and one longer (3.36 Å) Y–Si bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent La, two equivalent Y, and four Si atoms to form a mixture of distorted edge and face-sharing MnLa2Y2Si4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded to four Y and four Si atoms to form a mixture of distorted edge and face-sharing MnY4Si4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Mn–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Mn atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY3 by Materials Project

LaY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent Y atoms to form LaY12 cuboctahedra that share corners with twelve equivalent LaY12 cuboctahedra, edges with twenty-four equivalent YLa4Y8 cuboctahedra, faces with six equivalent LaY12 cuboctahedra, and faces with twelve equivalent YLa4Y8 cuboctahedra. All La–Y bond lengths are 3.62 Å. Y is bonded to four equivalent La and eight equivalent Y atoms to form YLa4Y8 cuboctahedra that share corners with twelve equivalent YLa4Y8 cuboctahedra, edges with eight equivalent LaY12 cuboctahedra, edges with sixteen equivalent YLa4Y8 cuboctahedra, faces with four equivalent LaY12 cuboctahedra, and faces with fourteen equivalent YLa4Y8 cuboctahedra. All Y–Y bond lengths are 3.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY3 by Materials Project

LaY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded to twelve Y atoms to form LaY12 cuboctahedra that share corners with four equivalent LaY12 cuboctahedra, corners with eight equivalent YLa4Y8 cuboctahedra, edges with eight equivalent LaY12 cuboctahedra, edges with sixteen equivalent YLa4Y8 cuboctahedra, faces with four equivalent LaY12 cuboctahedra, and faces with fourteen YLa4Y8 cuboctahedra. There are eight shorter (3.63 Å) and four longer (3.65 Å) La–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent La and eight Y atoms to form YLa4Y8 cuboctahedra that share corners with twelve equivalent YLa4Y8 cuboctahedra, edges with eight equivalent LaY12 cuboctahedra, edges with sixteen YLa4Y8 cuboctahedra, faces with four equivalent LaY12 cuboctahedra, and faces with fourteen YLa4Y8 cuboctahedra. There are four shorter (3.63 Å) and four longer (3.65 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent La and eight equivalent Y atoms to form YLa4Y8 cuboctahedra that share corners with four equivalent YLa4Y8 cuboctahedra, corners with eight equivalent LaY12 cuboctahedra, edges with twenty-four YLa4Y8 cuboctahedra, faces with six equivalent LaY12 cuboctahedra, and faces with twelve YLa4Y8 cuboctahedra.

36 MATERIALS SCIENCE↗