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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm2Te5O13 by Materials Project

Tm2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tm2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.65 Å. In the second Tm3+ site, Tm3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.46 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.53 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Tm3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Te4O11 by Materials Project

Tm2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.54 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.55 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2TeO2 by Materials Project

Tm2TeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to three equivalent Te2- and four equivalent O2- atoms. All Tm–Te bond lengths are 3.12 Å. There are one shorter (2.24 Å) and three longer (2.29 Å) Tm–O bond lengths. Te2- is bonded in a 12-coordinate geometry to six equivalent Tm3+ atoms. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.

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 Tm2TeO2 by Materials Project

Tm2TeO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to three equivalent Te2- and four equivalent O2- atoms. All Tm–Te bond lengths are 3.11 Å. There are one shorter (2.24 Å) and three longer (2.29 Å) Tm–O bond lengths. Te2- is bonded in a 6-coordinate geometry to six equivalent Tm3+ atoms. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.

36 MATERIALS SCIENCE↗