Materials Data on Y11Ta5O28 by Materials Project

Abstract

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.