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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ga2TeO6 by Materials Project

Ga2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one GaO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ga–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is four shorter (1.95 Å) and two longer (1.97 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Te4O11 by Materials Project

Ga2Te4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ga–O bond distances ranging from 1.89–2.16 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. In the second 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 1.91–2.21 Å. In the third 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 1.88–1.93 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 1.91–2.36 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaTeO3 by Materials Project

GaTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga2+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent TeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.94 Å. Te4+ is bonded to twelve equivalent O2- atoms to form TeO12 cuboctahedra that share corners with twelve equivalent TeO12 cuboctahedra, faces with six equivalent TeO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Te–O bond lengths are 2.75 Å. O2- is bonded in a distorted linear geometry to two equivalent Ga2+ and four equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗