Materials Data on Lu10Ti6O27 by Materials Project

Abstract

Lu10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Lu–O bond distances ranging from 2.12–2.43 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.29 Å. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.32 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.09–2.37 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.62 Å. In the sixth Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one LuO7 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 Lu–O bond distances ranging from 2.17–2.55 Å. In the seventh Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.59 Å. In the eighth Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Lu–O bond distances ranging from 2.16–2.37 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 1.88–2.42 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one LuO7 hexagonal pyramid, corners with five TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, an edgeedge with one LuO7 hexagonal pyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 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 LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, and edges with two equivalent LuO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two equivalent Ti4+ atoms to form corner-sharing OLu2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti trigonal pyramids that share corners with seven OLu2Ti2 tetrahedra, corners with two equivalent OLu3Ti trigonal pyramids, and an edgeedge with one OLu4 tetrahedra. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti tetrahedra that share corners with eight OLu2Ti2 tetrahedra, a cornercorner with one OLu3Ti trigonal pyramid, and an edgeedge with one OLu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted corner-sharing OLu3Ti tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 tetrahedra that share corners with eight OLu4 tetrahedra and an edgeedge with one OLu3Ti tetrahedra. In the twelfth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu2Ti2 tetrahedra, corners with four equivalent OLu3Ti trigonal pyramids, and an edgeedge with one OLu4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Lu3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with five OLu3Ti tetrahedra and edges with three OLu4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Lu3+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form distorted OLu2Ti2 tetrahedra that share corners with four OLu4 tetrahedra, a cornercorner with one OLu3Ti trigonal pyramid, and edges with two OLu4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Ti4+ atoms.