Materials Data on Yb2TiO5 by Materials Project

Abstract

Yb2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.48 Å. In the second 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 2.19–2.37 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent YbO6 octahedra, a cornercorner with one TiO6 pentagonal pyramid, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Yb–O bond distances ranging from 2.24–2.37 Å. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent TiO5 trigonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.12–2.44 Å. In the fifth 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 2.23–2.53 Å. In the sixth 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 2.18–2.50 Å. In the seventh 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 2.10–2.68 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 2.21–2.72 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, edges with two YbO7 pentagonal bipyramids, and edges with two TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Yb–O bond distances ranging from 2.21–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one TiO6 pentagonal pyramid, an edgeedge with one YbO6 octahedra, edges with two YbO7 pentagonal bipyramids, an edgeedge with one TiO6 pentagonal pyramid, and an edgeedge with one TiO5 square pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with four equivalent YbO6 octahedra and edges with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ti–O bond distances ranging from 1.80–2.01 Å. In the second 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 1.84–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent YbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.85–1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent YbO6 octahedra, corners with two equivalent YbO7 pentagonal bipyramids, and edges with four YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent YbO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.85–2.30 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share an edgeedge with one TiO6 octahedra and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four YbO7 pentagonal bipyramids, edges with two equivalent YbO7 pentagonal bipyramids, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.93–2.09 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 1.86–2.27 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Yb3+ atoms. 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 in a 1-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Yb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form corner-sharing OYb3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.72 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted edge-sharing OYb2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb4 tetrahedra, an edgeedge with one OYb2Ti2 tetrahedra, and edges with two equivalent OYb3Ti trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixteenth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share a cornercorner with one OYb3Ti tetrahedra, corners with two equivalent OYb3Ti trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted pentagonal planar geometry to two equivalent Yb3+, one Ti4+, and two equivalent O2- atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.49 Å. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with four OYb2Ti2 tetrahedra, an edgeedge with one OYb4 tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with three equivalent OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti trigonal pyramids that share corners with two OYb4 tetrahedra, corners with two equivalent OYb3Ti trigonal pyramids, and edges with two OYb3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 tetrahedra that share corners with six OYb2Ti2 tetrahedra and edges with two equivalent OYb3Ti trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra.