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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu3TaO7 by Materials Project

Lu3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Lu–O bond distances ranging from 2.16–2.64 Å. In the second Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.59 Å) Lu–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.95 Å) and four longer (1.99 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3TaO7 by Materials Project

Lu3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Lu–O bond distances ranging from 2.15–2.39 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 1.94–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLu3Ta tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3TaO7 by Materials Project

Lu3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.36 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Ta5+ atom to form distorted OLu3Ta tetrahedra that share corners with four equivalent OLu4 tetrahedra and edges with four OLu3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.

36 MATERIALS SCIENCE↗