Materials Data on Yb9Y3Al20O48 by Materials Project

Abstract

Yb9Y3Al20O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.49 Å. In the second Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.50 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.47 Å. In the fourth Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.47 Å. In the fifth Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.47 Å. In the sixth Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is three shorter (1.78 Å) and one longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Al–O bond lengths are 1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Al–O bond lengths are 1.78 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Al–O bond lengths are 1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Al–O bond lengths are 1.78 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms.