DOI: 10.17188/1747161
title: Materials Data on Yb10Ti6O27 by Materials Project

description: Yb10Ti6O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first 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 2.31–2.57 Å. In the second 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 2.33–2.70 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one OYb3O tetrahedra and an edgeedge with one YbO5 square pyramid. There are a spread of Yb–O bond distances ranging from 2.27–2.46 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 2.25–2.51 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 2.22–2.84 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 2.28–2.81 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 2.19–2.57 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 2.32–2.61 Å. In the ninth Yb3+ site, Yb3+ is bonded to five O2- atoms to form edge-sharing YbO5 square pyramids. There are a spread of Yb–O bond distances ranging from 2.19–2.46 Å. In the tenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.84 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.32 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 1.86–2.20 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 1.85–2.30 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the fifth 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 1.81–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 square pyramids that share a cornercorner with one OYb3O tetrahedra and edges with three OYb3Ti tetrahedra. In the second O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with eight OYb3O tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and an edgeedge with one OYb5 square pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.38 Å. In the fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with five OYb3Ti tetrahedra, an edgeedge with one OYb5 square pyramid, and an edgeedge with one OYb3O tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. 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 in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to one Yb3+ and three Ti4+ atoms to form distorted OYbTi3 tetrahedra that share corners with two OYb3Ti tetrahedra, corners with two equivalent OYb2Ti2 trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.47 Å. In the tenth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with five OYb3O tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and an edgeedge with one OYb5 square pyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Yb3+ and one O2- atom. In the twelfth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 trigonal pyramids that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Yb3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.32 Å. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded to three Yb3+ and one O2- atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO6 octahedra, a cornercorner with one OYb5 square pyramid, corners with three OYb3Ti tetrahedra, and an edgeedge with one OYb3Ti tetrahedra. The corner-sharing octahedral tilt angles are 80°. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb3+, one Ti4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share a cornercorner with one OYb3Ti tetrahedra, an edgeedge with one OYbTi3 tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom.