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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm2TeO6 by Materials Project

Tm2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one TmO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Tm–O bond distances ranging from 2.22–2.26 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent TmO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. 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 T-shaped geometry to two equivalent Tm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2TeO6 by Materials Project

Tm2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent TmO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Tm–O bond distances ranging from 2.21–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent TmO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Tm–O bond distances ranging from 2.19–2.31 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 TmO6 octahedra and edges with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent TmO6 octahedra and edges with three equivalent TmO6 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 Tm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2TeO6 by Materials Project

Tm2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.57 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent TmO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Tm–O bond distances ranging from 2.24–2.48 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent TmO7 hexagonal pyramids and edges with two equivalent TmO7 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 Tm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three Tm3+ and one Te6+ atom to form distorted corner-sharing OTm3Te tetrahedra.

36 MATERIALS SCIENCE↗