Materials Data on Tb2TiO5 by Materials Project

Abstract

Tb2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Tb3+ sites. In the first 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 2.24–2.74 Å. In the second 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 2.14–2.54 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 2.24–2.73 Å. In the fourth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Tb–O bond distances ranging from 2.27–2.48 Å. In the fifth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Tb–O bond distances ranging from 2.13–2.35 Å. In the sixth 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 2.25–2.73 Å. In the seventh 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 2.29–2.74 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.17–2.48 Å. In the ninth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TiO5 trigonal bipyramids, corners with two equivalent TiO4 trigonal pyramids, an edgeedge with one TbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.32–2.47 Å. In the tenth 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 2.25–2.64 Å. In the eleventh 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 2.21–2.66 Å. In the twelfth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.16–2.63 Å. In the thirteenth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.43 Å. In the fourteenth 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 2.17–2.59 Å. In the fifteenth 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 2.24–2.96 Å. In the sixteenth 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 2.19–2.63 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TbO7 pentagonal bipyramid and a cornercorner with one TiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 trigonal pyramids that share corners with two equivalent TbO7 pentagonal bipyramids and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–1.91 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 1.88–2.53 Å. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TbO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, a cornercorner with one TiO4 trigonal pyramid, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–76°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one TbO7 pentagonal bipyramid, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.32 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TbO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the eighth 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 1.87–2.22 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti trigonal pyramids that share corners with five OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. 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 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with three OTb3Ti tetrahedra, corners with two equivalent OTb3Ti trigonal pyramids, and an edgeedge with one OTb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with five OTb4 tetrahedra, edges with two OTb3Ti tetrahedra, and an edgeedge with one OTb3Ti trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and an edgeedge with one OTb3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with three OTb3Ti tetrahedra and edges with two OTb2Ti2 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb3Ti tetrahedra and edges with two OTb4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tb3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with four OTb2Ti2 tetrahedra and edges with two OTb3Ti tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb2Ti2 tetrahedra and edges with two OTb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with two OTb3Ti tetrahedra and edges with two OTb4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with eight OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and edges with two OTb4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with three OTb3Ti tetrahedra and edges with three OTb2Ti2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Tb3+ and one Ti4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with three OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and edges with two OTb4 tetrahedra. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom.