Materials Data on Tb2Ti2O7 by Materials Project

Abstract

Tb2Ti2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.60 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.47 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.41 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.58 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.71 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.47 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.73 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.40 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Ti–O bond distances ranging from 1.78–2.31 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 1.82–2.44 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 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 1.82–2.46 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Ti–O bond distances ranging from 1.78–2.29 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Ti–O bond distances ranging from 1.83–2.35 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.23 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Tb3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Tb3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Ti2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Tb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted corner-sharing OTb3Ti tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with four OTb3Ti tetrahedra and an edgeedge with one OTb2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted corner-sharing OTb3Ti tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Ti2 tetrahedra.