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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu2Ti12(CuO4)9 by Materials Project

Lu2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Lu3+ is bonded to twelve O2- atoms to form LuO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.52–2.57 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 faces with two equivalent LuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the second 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 LuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. 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 41°. All Ti–O bond lengths are 1.98 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 LuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.94 Å) and three longer (2.00 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. 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 Lu3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, 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 Lu3+, two Ti4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TiCuO6 by Materials Project

Lu2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.57 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.58 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There is two shorter (1.91 Å) and three longer (2.04 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Cu2+ atom to form OLu3Cu tetrahedra that share corners with seven OLu3Cu tetrahedra and edges with three equivalent OLu2Cu3 trigonal bipyramids. 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 to two Lu3+ and three equivalent Cu2+ atoms to form OLu2Cu3 trigonal bipyramids that share corners with six equivalent OLu2Cu3 trigonal bipyramids and edges with six OLu3Cu tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Lu3+ and one Cu2+ atom to form OLu3Cu tetrahedra that share corners with seven OLu3Cu tetrahedra and edges with three equivalent OLu2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗