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DOE OSTI2020

Materials Data on Tb10Ti6O27 by Materials Project

Tb10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight 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 2.24–2.70 Å. In the second 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 2.26–2.38 Å. In the third 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 2.14–2.43 Å. In the fourth 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 2.24–2.65 Å. In the fifth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Tb–O bond distances ranging from 2.23–2.59 Å. In the sixth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Tb–O bond distances ranging from 2.22–2.49 Å. In the seventh Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Tb–O bond distances ranging from 2.20–2.41 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 2.15–2.39 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two TbO7 pentagonal bipyramids, and edges with two TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of Ti–O bond distances ranging from 1.84–2.30 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 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 1.87–2.49 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with four OTb4 tetrahedra and an edgeedge with one OTb3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two 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 to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with seven OTb3Ti tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two Tb3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with five OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with seven OTb3Ti tetrahedra, corners with two equivalent OTb2Ti2 trigonal pyramids, and an edgeedge with one OTb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OTb4 tetrahedra and a cornercorner with one OTb2Ti2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form corner-sharing OTb3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms. 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 to four Tb3+ atoms to form OTb4 tetrahedra that share corners with nine OTb4 tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ti2O7 by Materials Project

Tb2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with six equivalent TbO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.21 Å) and six longer (2.50 Å) Tb–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2TiO5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb14Ti10O41 by Materials Project

Tb14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven 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 2.21–2.89 Å. In the second Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with two equivalent TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.21–2.65 Å. In the third Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with four TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.22–2.74 Å. In the fourth Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share an edgeedge with one TbO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.19–2.67 Å. In the fifth Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with three TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.20–2.59 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 2.24–2.65 Å. In the seventh 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 2.14–2.40 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 2.23–2.76 Å. In the ninth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share a cornercorner with one TbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–77°. There are a spread of Tb–O bond distances ranging from 2.23–2.33 Å. In the tenth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share a cornercorner with one TbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–79°. There are a spread of Tb–O bond distances ranging from 2.21–2.32 Å. In the eleventh 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 2.12–2.40 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with three TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–79°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–75°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–73°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TbO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one TbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–77°. There are a spread of Ti–O bond distances ranging from 1.90–2.22 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with seven OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with seven OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with four OTb4 tetrahedra and edges with three OTb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with four OTb4 tetrahedra and an edgeedge with one OTb3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tb3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with eight OTb3Ti tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with five OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with seven OTb3Ti tetrahedra, corners with two equivalent OTb2Ti2 trigonal pyramids, and an edgeedge with one OTb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OTb3Ti tetrahedra and a cornercorner with one OTb2Ti2 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form corner-sharing OTb3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with nine OTb3Ti tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2TiO5 by Materials Project

Tb2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with two equivalent TbO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent TbO7 hexagonal pyramids, edges with three equivalent TbO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.36–2.38 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent TbO7 hexagonal pyramids, edges with two equivalent TbO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.40 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TbO7 hexagonal pyramid, corners with three equivalent TbO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent TbO7 hexagonal pyramids, and edges with two equivalent TbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with nine OTb3Ti tetrahedra and edges with five OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with fourteen OTb3Ti tetrahedra and edges with four OTb4 tetrahedra. In the third O2- site, O2- is bonded to two Tb3+ and two equivalent Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with six OTb3Ti tetrahedra and edges with five OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with nine OTb3Ti tetrahedra and edges with four OTb2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTiO3 by Materials Project

TbTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.74 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. All Ti–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ti2O7 by Materials Project

Tb2Ti2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with five equivalent TiO4 tetrahedra, edges with five equivalent TbO7 pentagonal bipyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.28–2.54 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with five equivalent TbO7 pentagonal bipyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one TbO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.81–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Tb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ti2O7 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2TiO5 by Materials Project

Tb2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Tb–O bond distances ranging from 2.31–2.36 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four TbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Tb–O bond distances ranging from 2.22–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight TbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Ti–O bond distances ranging from 1.86–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with ten OTb4 tetrahedra and edges with three OTb3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OTb3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tb3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OTb3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Ti5O17 by Materials Project

Tb5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five 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 2.26–2.84 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.95 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 2.30–2.53 Å. In the fourth 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 2.23–2.80 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.97 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTb2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti+3.80+ atom. In the seventh O2- site, O2- is bonded to three Tb3+ and one Ti+3.80+ atom to form corner-sharing OTb3Ti tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Tb3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTb2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to three Tb3+ and one Ti+3.80+ atom to form corner-sharing OTb3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and two equivalent Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Tb3+ and two equivalent Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Tb3+ and two equivalent Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗