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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 crystallizes in the orthorhombic P2_12_12_1 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 2.18–2.56 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent LuO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Lu–O bond distances ranging from 2.22–2.48 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent LuO7 hexagonal pyramids and edges with two equivalent LuO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three Lu3+ and one Te6+ atom to form distorted corner-sharing OLu3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 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 LuO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent LuO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Lu–O bond distances ranging from 2.19–2.31 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent LuO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Lu–O bond distances ranging from 2.17–2.29 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LuO6 octahedra and edges with three equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LuO6 octahedra and edges with three equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one LuO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.24 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent LuO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Te–O bond lengths are 1.96 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 Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.61 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 2.28–2.36 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.75 Å. Te6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Lu3+ and one Te6+ atom to form OLu3Te tetrahedra that share corners with six OLu3Te tetrahedra and an edgeedge with one OLu4 tetrahedra. In the third O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu3Te tetrahedra and edges with four OLu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Lu3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗