Materials Data on Y5O4F7 by Materials Project

Abstract

Y5O4F7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing YO3F3 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.17–2.26 Å. There are a spread of Y–F bond distances ranging from 2.23–2.46 Å. In the second Y3+ site, Y3+ is bonded to two O2- and five F1- atoms to form distorted YO2F5 pentagonal bipyramids that share corners with two equivalent YO2F5 pentagonal bipyramids, a cornercorner with one YO3F3 pentagonal pyramid, an edgeedge with one YO2F5 pentagonal bipyramid, and an edgeedge with one YO3F3 pentagonal pyramid. There are one shorter (2.29 Å) and one longer (2.40 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.32 Å. In the third Y3+ site, Y3+ is bonded to two O2- and five F1- atoms to form distorted YO2F5 pentagonal bipyramids that share corners with four YO2F5 pentagonal bipyramids, corners with two equivalent YO3F3 pentagonal pyramids, and an edgeedge with one YO2F5 pentagonal bipyramid. There are one shorter (2.18 Å) and one longer (2.29 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.57 Å. There are a spread of Y–F bond distances ranging from 2.24–2.80 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.58 Å. There are one shorter (2.31 Å) and one longer (2.41 Å) Y–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Y3+ atoms. 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 in a distorted see-saw-like geometry to four Y3+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to four Y3+ atoms.