DOI: 10.17188/1283217
title: Materials Data on Yb14Ti10O41 by Materials Project

description: Yb14Ti10O41 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.55 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.17–2.46 Å. In the third Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 hexagonal pyramids that share a cornercorner with one TiO5 trigonal bipyramid and edges with two YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.53 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.16–2.61 Å. In the fifth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with five TiO6 octahedra and edges with two YbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Yb–O bond distances ranging from 2.27–2.51 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.11–2.73 Å. In the seventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share a cornercorner with one TiO7 pentagonal bipyramid. There are a spread of Yb–O bond distances ranging from 2.28–2.34 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.11–2.71 Å. In the ninth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.15–2.52 Å. In the tenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.05–2.58 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.46 Å. In the twelfth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with three TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YbO7 hexagonal pyramid, and edges with three YbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Yb–O bond distances ranging from 2.30–2.45 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with three TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YbO7 hexagonal pyramid, and edges with three YbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Yb–O bond distances ranging from 2.30–2.45 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.19–2.77 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.44 Å. In the second Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one YbO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.86–2.23 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.44 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three YbO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–71°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three YbO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–71°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.44 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.11 Å. In the ninth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one YbO7 hexagonal pyramid, corners with two equivalent TiO6 octahedra, corners with four YbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Ti–O bond distances ranging from 1.80–2.08 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with five YbO6 octahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–72°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. There are forty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with seven OYb3Ti tetrahedra and edges with two OYb2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 trigonal pyramids that share a cornercorner with one OYb2Ti2 tetrahedra, corners with two equivalent OYb2Ti2 trigonal pyramids, and edges with three OYb3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti tetrahedra. In the twentieth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti tetrahedra. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Yb3+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 trigonal pyramids that share a cornercorner with one OYb2Ti2 tetrahedra, corners with two equivalent OYb2Ti2 trigonal pyramids, and edges with three OYb4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti trigonal pyramids. In the thirtieth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti tetrahedra. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with seven OYb3Ti tetrahedra, a cornercorner with one OYb3Ti trigonal pyramid, and edges with three OYb4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 tetrahedra that share corners with six OYb3Ti tetrahedra, corners with two OYb2Ti2 trigonal pyramids, and an edgeedge with one OYb4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with five OYb2Ti2 tetrahedra, corners with three equivalent OYb3Ti trigonal pyramids, and edges with two OYb3Ti tetrahedra. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fortieth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti tetrahedra. In the forty-first O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with two OYb3Ti tetrahedra, a cornercorner with one OYb3Ti trigonal pyramid, and edges with three OYb2Ti2 tetrahedra.