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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y3TaO7 by Materials Project

Y3TaO7 crystallizes in the orthorhombic C222_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 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Y–O bond distances ranging from 2.23–2.49 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.41 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with four equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OY3Ta tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3TaO7 by Materials Project

Y3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first 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 2.15–2.80 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 2.17–2.71 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with two TaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Y–O bond distances ranging from 2.19–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.82 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with two TaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Y–O bond distances ranging from 2.17–2.41 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.65 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two YO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two YO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Ta–O bond distances ranging from 1.88–2.32 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form distorted corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3TaO7 by Materials Project

Y3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.63 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Y–O bond distances ranging from 2.21–2.50 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with four equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3TaO7 by Materials Project

Y3TaO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first 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 2.10–2.55 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.28 Å) and four longer (2.29 Å) Y–O bond lengths. Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.16 Å) and four longer (2.19 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OY3Ta tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗