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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y5O4F7 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5O4F7 by Materials Project

Y5O4F7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five 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 a spread of Y–O bond distances ranging from 2.18–2.37 Å. There are a spread of Y–F bond distances ranging from 2.28–2.46 Å. In the second Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are two shorter (2.23 Å) and one longer (2.35 Å) Y–O bond lengths. There are one shorter (2.26 Å) and three longer (2.38 Å) Y–F bond lengths. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.29 Å) and one longer (2.33 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.24–2.46 Å. In the fourth 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 2.22–2.40 Å. There are a spread of Y–F bond distances ranging from 2.27–2.55 Å. In the fifth 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 2.24–2.34 Å. There are a spread of Y–F bond distances ranging from 2.28–2.54 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 two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the second 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 third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing 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, an edgeedge with one OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three 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 bent 150 degrees geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗