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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 YTaO4 by Materials Project

YTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.59 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.89–2.22 Å. There are two 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 in a 3-coordinate geometry to two equivalent Y3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTaO4 by Materials Project

YTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. Ta5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.41 Å. There are two 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 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 YTa3O9 by Materials Project

YTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.50 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ta–O bond distances ranging from 1.86–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTa3O9 by Materials Project

YTa3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.97 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–2.00 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.13 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–1.99 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Y3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Ta5O28 by Materials Project

Y11Ta5O28 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine 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 2.28–2.65 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 YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Y–O bond distances ranging from 2.22–2.48 Å. In the fourth 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 an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. In the fifth 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 2.23–2.69 Å. In the sixth 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 2.30–2.73 Å. In the seventh Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.18–2.64 Å. In the eighth 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 2.22–2.62 Å. In the ninth 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 TaO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are three inequivalent Ta+4.60+ sites. In the first Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the second Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one TaO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–69°. There are a spread of Ta–O bond distances ranging from 1.98–2.18 Å. In the third Ta+4.60+ site, Ta+4.60+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent YO7 hexagonal pyramids, edges with two equivalent TaO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ta–O bond distances ranging from 1.99–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with twelve OY3Ta tetrahedra, an edgeedge with one OY4 tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with twelve OY4 tetrahedra and an edgeedge with one OY3Ta tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY3Ta tetrahedra, corners with two equivalent OY2Ta2 trigonal pyramids, and edges with five OY3Ta tetrahedra. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventh O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with eleven OY3Ta tetrahedra, edges with two OY4 tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the eighth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with nine OY4 tetrahedra, edges with three OY3Ta tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Y3+ and two equivalent Ta+4.60+ atoms to form a mixture of distorted edge and corner-sharing OY2Ta2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Y3+ and three Ta+4.60+ atoms to form distorted OYTa3 tetrahedra that share corners with eight OY3Ta tetrahedra, corners with two equivalent OY2Ta2 trigonal pyramids, and edges with three OY3Ta tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Ta+4.60+ atoms. In the twelfth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with ten OY3Ta tetrahedra, a cornercorner with one OY2Ta2 trigonal pyramid, and edges with five OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with fourteen OY4 tetrahedra and edges with three OY3Ta tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with eight OY3Ta tetrahedra and edges with four OY4 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form a mixture of distorted edge and corner-sharing OY3Ta tetrahedra. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta+4.60+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Ta+4.60+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Ta+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTa7O19 by Materials Project

YTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.41 Å) and two longer (2.64 Å) Y–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.46 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTa3O9 by Materials Project

YTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.69 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.95–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Ta5O28 by Materials Project

Y11Ta5O28 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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, an edgeedge with one YO8 hexagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Y–O bond distances ranging from 2.29–2.41 Å. In the second Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six TaO6 octahedra and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.15–2.59 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Y–O bond distances ranging from 2.20–2.45 Å. In the fourth 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 2.32–2.61 Å. In the fifth 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 2.26–2.77 Å. In the sixth 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 YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.23–2.43 Å. There are two inequivalent Ta+4.60+ sites. In the first Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.98 Å) and two longer (2.06 Å) Ta–O bond lengths. In the second Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO8 hexagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ta+4.60+ atoms to form distorted OY2Ta2 tetrahedra that share corners with seven OY2Ta2 tetrahedra, corners with two equivalent OY2Ta2 trigonal pyramids, and an edgeedge with one OY4 tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two equivalent Ta+4.60+ atoms to form distorted OY2Ta2 trigonal pyramids that share corners with four OY2Ta2 tetrahedra and edges with three OY3Ta tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Ta+4.60+ atoms. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY4 tetrahedra, an edgeedge with one OY4 tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with nine OY2Ta2 tetrahedra, a cornercorner with one OY2Ta2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the sixth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with eight OY4 tetrahedra, a cornercorner with one OY2Ta2 trigonal pyramid, and edges with three OY3Ta tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom. In the ninth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with nine OY2Ta2 tetrahedra, edges with two OY3Ta tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ 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 Y7Ta3O18 by Materials Project

Y7Ta3O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Y–O bond distances ranging from 2.21–2.54 Å. In the second 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 2.27–2.64 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Y–O bond distances ranging from 2.21–2.47 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Y–O bond distances ranging from 2.21–2.46 Å. In the fifth 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 2.31–2.62 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Y–O bond distances ranging from 2.22–2.55 Å. In the seventh 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 2.25–2.65 Å. In the eighth 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 2.27–2.46 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with four YO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four YO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 2.00–2.18 Å. In the fourth Ta5+ site, Ta5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.01–2.40 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form OY3Ta tetrahedra that share corners with ten OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded to two Y3+ and two Ta5+ atoms to form distorted OY2Ta2 tetrahedra that share corners with seven OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form distorted OY3Ta tetrahedra that share corners with eight OY4 tetrahedra and edges with four OY3Ta tetrahedra. In the seventeenth O2- site, O2- is bonded to one Y3+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing OYTa3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom.

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↗