Materials Data on Yb3Y(Si2O7)2 by Materials Project

Abstract

Yb3Y(Si2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one YbO6 octahedra, and edges with two equivalent YbO6 pentagonal pyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.36 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one YbO6 octahedra, and edges with two equivalent YO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.37 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six SiO4 tetrahedra, an edgeedge with one YO6 octahedra, and edges with two equivalent YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.37 Å. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent YbO6 octahedra, and an edgeedge with one YbO6 pentagonal pyramid. There are a spread of Y–O bond distances ranging from 2.25–2.32 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YbO6 octahedra, corners with three equivalent YO6 octahedra, a cornercorner with one YbO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four YbO6 octahedra, corners with two equivalent YbO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra, corners with four YbO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent YbO6 octahedra, corners with three equivalent YbO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Y3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Y3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Y3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Y3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Si4+ atom.