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DOE OSTI2020

Materials Data on YbEu(FeO2)4 by Materials Project

YbEu(FeO2)4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six FeO5 trigonal bipyramids, edges with two equivalent YbO6 octahedra, and edges with four equivalent EuO6 octahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Yb–O bond lengths. Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six FeO5 trigonal bipyramids, edges with two equivalent EuO6 octahedra, and edges with four equivalent YbO6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Eu–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one YbO6 octahedra, corners with two equivalent EuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one EuO6 octahedra, corners with two equivalent YbO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Fe–O bond distances ranging from 1.85–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+, two equivalent Eu2+, and one Fe3+ atom to form distorted OYbEu2Fe tetrahedra that share corners with nine OYbEu2Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OYbEu2Fe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb2+, one Eu2+, and one Fe3+ atom to form distorted OYb2EuFe tetrahedra that share corners with nine OYbEu2Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OYbEu2Fe tetrahedra. In the third O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 trigonal pyramids that share corners with four OYbEu2Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 trigonal pyramids that share corners with four OYbEu2Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbEu(SiAu)4 by Materials Project

YbEu(AuSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent Au1- atoms to form distorted edge-sharing YbAu8 hexagonal bipyramids. All Yb–Au bond lengths are 3.33 Å. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms. All Eu–Au bond lengths are 3.37 Å. Au1- is bonded in a 4-coordinate geometry to two equivalent Yb2+, two equivalent Eu2+, and four Si atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Au–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to four equivalent Au1- and one Si atom. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to four equivalent Au1- and one Si atom. The Si–Si bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbEu by Materials Project

EuYb is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six equivalent Yb and six Eu atoms to form YbYb6Eu6 cuboctahedra that share corners with twelve YbYb6Eu6 cuboctahedra, edges with twelve YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent YbYb6Eu6 cuboctahedra, and faces with twelve EuYb6Eu6 cuboctahedra. All Yb–Yb bond lengths are 3.89 Å. All Yb–Eu bond lengths are 3.91 Å. In the second Yb site, Yb is bonded to ten equivalent Yb and six Eu atoms to form YbYb10Eu6 cuboctahedra that share corners with ten EuYb6Eu6 cuboctahedra, corners with twelve YbYb6Eu6 cuboctahedra, edges with eight EuYb6Eu6 cuboctahedra, edges with sixteen YbYb6Eu6 cuboctahedra, faces with sixteen equivalent YbYb10Eu6 cuboctahedra, and faces with eighteen EuYb6Eu6 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.89–7.77 Å. All Yb–Eu bond lengths are 3.91 Å. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded to six equivalent Yb and six equivalent Eu atoms to form EuYb6Eu6 cuboctahedra that share corners with twelve EuYb6Eu6 cuboctahedra, edges with twelve equivalent YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent EuYb6Eu6 cuboctahedra, and faces with twelve equivalent YbYb6Eu6 cuboctahedra. All Eu–Eu bond lengths are 3.89 Å. In the second Eu site, Eu is bonded to six Yb and six equivalent Eu atoms to form EuYb6Eu6 cuboctahedra that share corners with five equivalent YbYb10Eu6 cuboctahedra, corners with twelve EuYb6Eu6 cuboctahedra, edges with ten YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent EuYb6Eu6 cuboctahedra, and faces with fifteen YbYb6Eu6 cuboctahedra. All Eu–Yb bond lengths are 3.91 Å. All Eu–Eu bond lengths are 3.89 Å. In the third Eu site, Eu is bonded to six Yb and six equivalent Eu atoms to form EuYb6Eu6 cuboctahedra that share corners with five equivalent YbYb10Eu6 cuboctahedra, corners with twelve EuYb6Eu6 cuboctahedra, edges with ten YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent EuYb6Eu6 cuboctahedra, and faces with fifteen YbYb6Eu6 cuboctahedra. All Eu–Eu bond lengths are 3.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbEu by Materials Project

EuYb crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Eu atoms. All Yb–Yb bond lengths are 3.76 Å. All Yb–Eu bond lengths are 3.74 Å. Eu is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.76 Å.

36 MATERIALS SCIENCE↗