Materials Data on Y7(O2F3)3 by Materials Project

Abstract

Y7O6F9 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Y–O bond lengths are 2.17 Å. There are a spread of Y–F bond distances ranging from 2.25–2.72 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.53 Å. There are a spread of Y–F bond distances ranging from 2.33–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.21–2.68 Å. The Y–F bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms.