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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiHo3 by Materials Project

LiHo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ho atoms to form LiHo12 cuboctahedra that share corners with twelve equivalent LiHo12 cuboctahedra, edges with twenty-four equivalent HoLi4Ho8 cuboctahedra, faces with six equivalent LiHo12 cuboctahedra, and faces with twelve equivalent HoLi4Ho8 cuboctahedra. All Li–Ho bond lengths are 3.44 Å. Ho is bonded to four equivalent Li and eight equivalent Ho atoms to form HoLi4Ho8 cuboctahedra that share corners with twelve equivalent HoLi4Ho8 cuboctahedra, edges with eight equivalent LiHo12 cuboctahedra, edges with sixteen equivalent HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with fourteen equivalent HoLi4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHo3 by Materials Project

LiHo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Ho atoms to form LiHo12 cuboctahedra that share corners with four equivalent LiHo12 cuboctahedra, corners with eight equivalent HoLi4Ho8 cuboctahedra, edges with eight equivalent LiHo12 cuboctahedra, edges with sixteen equivalent HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with fourteen HoLi4Ho8 cuboctahedra. There are four shorter (3.38 Å) and eight longer (3.48 Å) Li–Ho bond lengths. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Li and eight Ho atoms to form HoLi4Ho8 cuboctahedra that share corners with twelve equivalent HoLi4Ho8 cuboctahedra, edges with eight equivalent LiHo12 cuboctahedra, edges with sixteen HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with fourteen HoLi4Ho8 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.48 Å) Ho–Ho bond lengths. In the second Ho site, Ho is bonded to four equivalent Li and eight equivalent Ho atoms to form distorted HoLi4Ho8 cuboctahedra that share corners with four equivalent HoLi4Ho8 cuboctahedra, corners with eight equivalent LiHo12 cuboctahedra, edges with twenty-four HoLi4Ho8 cuboctahedra, faces with six equivalent LiHo12 cuboctahedra, and faces with twelve HoLi4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ho by Materials Project

Li3Ho 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 Ho atoms. There are two shorter (2.94 Å) and four longer (3.03 Å) Li–Li bond lengths. There are two shorter (3.25 Å) and two longer (3.26 Å) Li–Ho bond lengths. Ho is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing HoLi12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHo3 by Materials Project

LiHo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ho atoms to form LiHo12 cuboctahedra that share corners with six equivalent LiHo12 cuboctahedra, corners with twelve equivalent HoLi4Ho8 cuboctahedra, edges with eighteen equivalent HoLi4Ho8 cuboctahedra, faces with eight equivalent LiHo12 cuboctahedra, and faces with twelve equivalent HoLi4Ho8 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.49 Å) Li–Ho bond lengths. Ho is bonded to four equivalent Li and eight equivalent Ho atoms to form distorted HoLi4Ho8 cuboctahedra that share corners with four equivalent LiHo12 cuboctahedra, corners with fourteen equivalent HoLi4Ho8 cuboctahedra, edges with six equivalent LiHo12 cuboctahedra, edges with twelve equivalent HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with sixteen equivalent HoLi4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.42–3.53 Å.

36 MATERIALS SCIENCE↗