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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 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↗
DOE OSTI2020

Materials Data on Li3Cr4PH3O16 by Materials Project

Li3Cr4PH3O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one H1+ and three O2- atoms to form LiHO3 trigonal pyramids that share corners with three CrO4 tetrahedra. The Li–H bond length is 2.16 Å. All Li–O bond lengths are 1.95 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and three O2- atoms. The Li–H bond length is 2.29 Å. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are three inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiHO3 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.60–1.85 Å. In the second Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.84 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiHO3 trigonal pyramid. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cr+5.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr+5.25+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr+5.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHo3Ge2(O4F)2 by Materials Project

LiHo3(GeO4)2F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. All Li–O bond lengths are 2.12 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- and one F1- atom to form distorted HoO6F pentagonal bipyramids that share corners with two equivalent HoO6F pentagonal bipyramids, corners with four equivalent GeO4 tetrahedra, an edgeedge with one HoO6F pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. The Ho–F bond length is 2.23 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.56 Å. Both Ho–F bond lengths are 2.24 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent HoO6F pentagonal bipyramids and an edgeedge with one HoO6F pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one Ge4+ atom. F1- is bonded in a bent 150 degrees geometry to two Ho3+ atoms.

36 MATERIALS SCIENCE↗