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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LuTaO4 by Materials Project

LuTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.43 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.34 Å. There are two 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 in a 3-coordinate geometry to two equivalent Lu3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuTaO4 by Materials Project

LuTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with eight equivalent LuO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ta–O bond distances ranging from 1.90–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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 LuTa3O9 by Materials Project

LuTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.49 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Ta–O bond distances ranging from 1.86–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ta2O5 by Materials Project

Lu2Ta2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.21 Å) and one longer (2.30 Å) Lu–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ta–O bond lengths are 2.11 Å. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent O atoms. All Ta–O bond lengths are 2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Lu and two equivalent Ta atoms to form OLu2Ta2 tetrahedra that share corners with two equivalent OLu2Ta4 octahedra, corners with ten equivalent OLu2Ta2 tetrahedra, and edges with five equivalent OLu2Ta2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second O site, O is bonded to two equivalent Lu and four equivalent Ta atoms to form OLu2Ta4 octahedra that share corners with four equivalent OLu2Ta4 octahedra, corners with eight equivalent OLu2Ta2 tetrahedra, and edges with four equivalent OLu2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗