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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2TeO6 by Materials Project

Y2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent YO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Y–O bond distances ranging from 2.28–2.52 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.63 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent YO7 hexagonal pyramids and edges with two equivalent YO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form distorted corner-sharing OY3Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2TeO2 by Materials Project

Y2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Y–Te bond lengths are 3.46 Å. All Y–O bond lengths are 2.26 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Y3+ atoms. O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Te4O11 by Materials Project

Y2Te4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.58 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.57 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.59 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.59 Å. There are eight 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 1.90–2.61 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 1.87–2.35 Å. In the third 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 1.87–2.33 Å. In the fourth 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 1.90–2.60 Å. In the fifth 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 1.90–2.60 Å. In the sixth 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 1.87–2.35 Å. In the seventh 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 1.90–2.60 Å. In the eighth 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 1.87–2.34 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Te4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Te4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Te4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6TeO12 by Materials Project

Y6TeO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.70 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2TeO6 by Materials Project

Y2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent YO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent YO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.23–2.36 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 YO6 octahedra and edges with three equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. 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 YO6 octahedra and edges with three equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. 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 distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗