Materials Data on Yb10Ti6O27 by Materials Project

Abstract

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 2.30–2.50 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 2.17–2.63 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.41 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 2.24–2.50 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 2.19–2.63 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 2.24–2.80 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 2.18–2.49 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 2.26–2.87 Å. In the ninth Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted edge-sharing YbO5 square pyramids. There are a spread of Yb–O bond distances ranging from 2.18–2.43 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share an edgeedge with one TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.45 Å. There are six 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 1.81–2.66 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 1.88–2.25 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 1.87–2.38 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.81–2.20 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 1.82–2.37 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–1.97 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Yb3+ atoms to form a mixture of corner and edge-sharing OYb5 square pyramids. In the second O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb5 square pyramid. In the third 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 1.39 Å. In the fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb5 square pyramid. 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 5-coordinate geometry to four Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted edge-sharing OYb3Ti trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Ti4+ atoms. 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 four OYb3Ti tetrahedra 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 in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-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 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two 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 one Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.31 Å. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. 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 distorted trigonal non-coplanar geometry to one Yb3+, one Ti4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. 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 in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with two equivalent OYb5 square pyramids and an edgeedge with one OYb3Ti trigonal pyramid.