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DOE OSTI2020

Materials Data on LuNbO4 by Materials Project

LuNbO4 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 2.28–2.39 Å. Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.42 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 Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNbO4 by Materials Project

LuNbO4 crystallizes in the monoclinic P2/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 2.25–2.51 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.27 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 Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3NbO7 by Materials Project

Lu3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are four shorter (2.21 Å) and two longer (2.23 Å) Lu–O bond lengths. 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 2.04–2.54 Å. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.19 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with four equivalent OLu3Nb tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗