Materials Data on Y2Be2Fe(SiO5)2 by Materials Project
Be2Y2Fe(SiO5)2 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Be–O bond distances ranging from 1.59–1.66 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.72 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, one Y3+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, two equivalent Y3+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Y3+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, two equivalent Y3+, and one Si4+ atom.