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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2TeO6 by Materials Project

Sc2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent ScO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sc–O bond distances ranging from 2.08–2.21 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent ScO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Sc–O bond distances ranging from 2.09–2.22 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ScO6 octahedra and edges with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent ScO6 octahedra and edges with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Sc3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Te5O13 by Materials Project

Sc2Te5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.31 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.47 Å. There are five inequivalent Te4+ sites. In the first 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 1.90–2.12 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.48 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 1.92–2.55 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.62 Å. In the fifth 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 1.91–2.29 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2(TeO3)3 by Materials Project

Sc2(TeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.28 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.94 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.91 Å) Te–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Sc3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sc3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Sc3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗