DOI: 10.17188/1754253
title: Materials Data on Yb2TiO5 by Materials Project

description: Yb2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.18–2.40 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 2.16–2.44 Å. In the third 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 2.27–2.37 Å. In the fourth 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 2.14–2.57 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 2.27–2.59 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 2.23–2.58 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 2.17–2.52 Å. In the eighth 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 2.12–2.69 Å. In the ninth 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 2.22–2.75 Å. In the tenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one TiO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Yb–O bond distances ranging from 2.29–2.36 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 2.24–2.65 Å. In the twelfth 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, edges with two TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Yb–O bond distances ranging from 2.20–2.46 Å. In the thirteenth 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, edges with two TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Yb–O bond distances ranging from 2.20–2.43 Å. In the fourteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one YbO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Yb–O bond distances ranging from 2.23–2.54 Å. In the fifteenth 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 2.16–2.64 Å. In the sixteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Yb–O bond distances ranging from 2.23–2.50 Å. There are eight inequivalent Ti4+ sites. In the first 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 1.83–2.14 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 1.84–2.01 Å. In the third Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.48 Å. In the fourth 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 1.85–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the sixth 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 1.85–2.29 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, an edgeedge with one TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.91–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one YbO6 octahedra, corners with two YbO7 pentagonal bipyramids, an edgeedge with one TiO6 octahedra, and edges with four YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. There are forty 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 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with two equivalent OYb4 tetrahedra, corners with two OYb2Ti2 trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with three OYb2Ti2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the eighth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form corner-sharing OYb3Ti tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.43 Å. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OYb2Ti2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with four OYb4 tetrahedra, an edgeedge with one OYb2Ti2 tetrahedra, and edges with two OYb3Ti trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the nineteenth 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 twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the twenty-first O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with three OYb3Ti tetrahedra, corners with two OYb3Ti trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. In the twenty-fourth 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 1.48 Å. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-seventh O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OYb2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with five OYb2Ti2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. In the thirtieth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 trigonal pyramids that share corners with three OYb3Ti tetrahedra, corners with four OYb3Ti trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. In the thirty-fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with three equivalent OYb3Ti tetrahedra and edges with two OYb2Ti2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OYb2Ti2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti trigonal pyramids that share corners with three OYb4 tetrahedra, corners with four OYb2Ti2 trigonal pyramids, and edges with two OYb2Ti2 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with six OYb3Ti tetrahedra and edges with three OYb2Ti2 trigonal pyramids. In the thirty-ninth 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 four OYb2Ti2 trigonal pyramids, and edges with two OYb3Ti tetrahedra. In the fortieth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form distorted corner-sharing OYb2Ti2 tetrahedra.