Materials Data on Gd7Y5Nb4O28 by Materials Project

Abstract

Gd7Y5Nb4O28 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 seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Gd–O bond distances ranging from 2.25–2.50 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Gd–O bond distances ranging from 2.24–2.51 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two NbO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Gd–O bond distances ranging from 2.24–2.50 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.42 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.42 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.43 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.42 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two NbO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Y–O bond distances ranging from 2.23–2.48 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Y–O bond distances ranging from 2.23–2.46 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Y–O bond distances ranging from 2.22–2.48 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two GdO7 pentagonal bipyramids, corners with two YO7 pentagonal bipyramids, an edgeedge with one GdO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, corners with three YO7 pentagonal bipyramids, edges with two GdO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, corners with three YO7 pentagonal bipyramids, edges with two GdO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two GdO7 pentagonal bipyramids, corners with two YO7 pentagonal bipyramids, an edgeedge with one GdO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form OGd2Y2 tetrahedra that share corners with ten OGd3Y tetrahedra and edges with three OGd2Y2 tetrahedra. In the tenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form OGd2Y2 tetrahedra that share corners with ten OGd4 tetrahedra and edges with three OGd2Y2 tetrahedra. In the eleventh O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form OGd3Y tetrahedra that share corners with ten OGd3Y tetrahedra and edges with three OGd2YNb tetrahedra. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Y tetrahedra and edges with three OGd2YNb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Y3+, and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form OGd3Y tetrahedra that share corners with ten OGd2Y2 tetrahedra and edges with three OGd3Y tetrahedra. In the eighteenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd2Y2 tetrahedra and edges with three OGd2YNb tetrahedra. In the nineteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form OGd2Y2 tetrahedra that share corners with ten OGd3Y tetrahedra and edges with three OGd2YNb tetrahedra. In the twentieth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form OGd2Y2 tetrahedra that share corners with ten OGd4 tetrahedra and edges with three OGd2YNb tetrahedra. In the twenty-first O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd2Y2 tetrahedra and edges with three OGd3Y tetrahedra. In the twenty-second O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd2Y2 tetrahedra and edges with three OGd4 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Gd3+, two Y3+, and one Nb5+ atom to form distorted OGdY2Nb tetrahedra that share corners with six OGd2Y2 tetrahedra and edges with three OGd3Y tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd2Y2 tetrahedra and edges with three OGd4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd3Y tetrahedra and edges with three OGd2Y2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd3Y tetrahedra and edges with three OGd2Y2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one Gd3+, two Y3+, and one Nb5+ atom to form distorted OGdY2Nb tetrahedra that share corners with six OGd3Y tetrahedra and edges with three OGd2Y2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd4 tetrahedra and edges with three OGd2Y2 tetrahedra.