Materials Data on Y6O5F8 by Materials Project

Abstract

Y6O5F8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.20–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and two F1- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.37 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Y–F bond lengths. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.32 Å. There are a spread of Y–F bond distances ranging from 2.19–2.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, edges with two OY4 tetrahedra, and edges with two equivalent FY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with four OY4 tetrahedra and edges with four OY4 tetrahedra.