Materials Data on Gd7Ti8O26 by Materials Project

Abstract

Gd7Ti8O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share an edgeedge with one GdO7 hexagonal pyramid, edges with three TiO6 octahedra, and edges with three TiO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.16–2.71 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.60 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two TiO5 trigonal bipyramids, an edgeedge with one GdO8 hexagonal bipyramid, edges with three TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.19–2.65 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.80 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.25–2.88 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.16–2.79 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.14–2.74 Å. There are eight inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and an edgeedge with one GdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with three TiO6 octahedra, corners with two TiO5 trigonal bipyramids, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Ti–O bond distances ranging from 1.89–2.02 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two TiO5 trigonal bipyramids, and an edgeedge with one GdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Ti–O bond distances ranging from 1.81–2.01 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and an edgeedge with one GdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with five TiO6 octahedra and an edgeedge with one GdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Ti–O bond distances ranging from 1.83–1.99 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TiO5 trigonal bipyramids, an edgeedge with one GdO8 hexagonal bipyramid, and edges with two equivalent GdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with three TiO6 octahedra, and corners with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Ti–O bond distances ranging from 1.88–2.00 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and an edgeedge with one GdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.30 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two Ti+3.88+ atoms. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OGd4 tetrahedra and edges with two OGd2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded to two Gd3+ and two Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded to two Gd3+ and two Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Gd3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded to two Gd3+ and two Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two Ti+3.88+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two Ti+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with five OGd4 tetrahedra and an edgeedge with one OGd2Ti2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two Ti+3.88+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms.