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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiY3 by Materials Project

LiY3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Y atoms. All Li–Y bond lengths are 3.38 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Y atoms. All Y–Y bond lengths are 3.38 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiY3 by Materials Project

LiY3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Y atoms to form LiY12 cuboctahedra that share corners with four equivalent LiY12 cuboctahedra, edges with eight equivalent LiY12 cuboctahedra, edges with sixteen equivalent YLi4Y8 cuboctahedra, faces with four equivalent LiY12 cuboctahedra, and faces with eight equivalent YLi4Y8 cuboctahedra. There are four shorter (3.35 Å) and eight longer (3.56 Å) Li–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Li and eight Y atoms to form YLi4Y8 cuboctahedra that share corners with twelve equivalent YLi4Y8 cuboctahedra, edges with eight equivalent LiY12 cuboctahedra, edges with eight equivalent YLi4Y8 cuboctahedra, faces with four equivalent LiY12 cuboctahedra, and faces with ten equivalent YLi4Y8 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.56 Å) Y–Y bond lengths. In the second Y site, Y is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Y by Materials Project

Li3Y crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Y atoms. There are two shorter (2.95 Å) and four longer (3.02 Å) Li–Li bond lengths. There are two shorter (3.25 Å) and two longer (3.29 Å) Li–Y bond lengths. Y is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing YLi12 cuboctahedra.

36 MATERIALS SCIENCE↗