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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 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↗
DOE OSTI2020

Materials Data on Y2TeO6 by Materials Project

Y2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one YO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Y–O bond distances ranging from 2.26–2.31 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent YO6 octahedra and edges with two equivalent YO6 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 3-coordinate geometry to two equivalent Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2TeO6 by Materials Project

Y2TeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.21–2.74 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 2.22–2.83 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.43 Å. Te6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form OY3Te tetrahedra that share corners with six OY3Te tetrahedra and an edgeedge with one OY4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2TeO6 by Materials Project

Y2TeO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three 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 2.30–2.57 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 2.21–2.54 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 2.31–2.56 Å. Te6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OY3Te tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te6+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form distorted corner-sharing OY3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗