DOI: 10.17188/1207339
title: Materials Data on Dy10Ti6O27 by Materials Project

description: Dy10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.36 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.13–2.42 Å. In the third Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 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 Dy–O bond distances ranging from 2.19–2.40 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.64 Å. In the fifth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Dy–O bond distances ranging from 2.21–2.46 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.14–2.38 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.66 Å. In the eighth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, corners with two equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Dy–O bond distances ranging from 2.21–2.59 Å. There are four inequivalent Ti4+ sites. In the first 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 1.88–2.47 Å. In the second 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 DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ti–O bond distances ranging from 1.85–2.31 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, corners with five TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, an edgeedge with one DyO7 hexagonal pyramid, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of Ti–O bond distances ranging from 1.85–2.26 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the second O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ODy2Ti2 tetrahedra. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form corner-sharing ODy3Ti tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with eight ODy4 tetrahedra and an edgeedge with one ODy3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy3Ti tetrahedra and edges with three ODy4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Dy3+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent Ti4+ atoms.