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DOE OSTI2020

Materials Data on Yb2TiCuO6 by Materials Project

Yb2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with three equivalent TiO5 trigonal bipyramids, corners with three equivalent CuO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.28 Å) and three longer (2.33 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with three equivalent TiO5 trigonal bipyramids, corners with three equivalent CuO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.28 Å) and three longer (2.33 Å) Yb–O bond lengths. Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six YbO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–61°. There is two shorter (1.85 Å) and three longer (2.03 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with six YbO6 octahedra and corners with six equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.79 Å) and three longer (2.03 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Cu2+ atom to form distorted OYb3Cu tetrahedra that share corners with ten OYb3Cu tetrahedra and edges with three equivalent OYb3Ti tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Yb3+ and one Cu2+ atom to form distorted OYb3Cu tetrahedra that share corners with ten OYb3Cu tetrahedra and edges with three equivalent OYb3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three equivalent Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with ten OYb3Ti tetrahedra and edges with three equivalent OYb3Cu tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Yb2Ti12(CuO4)9 by Materials Project

Yb2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Yb3+ is bonded to twelve O2- atoms to form YbO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.58–2.60 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one YbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent YbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Ti–O bond lengths are 1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent YbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There is three shorter (1.95 Å) and three longer (2.01 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗