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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YOF by Materials Project

YOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Y–O bond lengths are 2.26 Å. All Y–F bond lengths are 2.51 Å. O2- is bonded to four equivalent Y3+ atoms to form distorted OY4 tetrahedra that share corners with four equivalent OY4 tetrahedra, corners with twelve equivalent FY4 tetrahedra, edges with two equivalent FY4 tetrahedra, and edges with four equivalent OY4 tetrahedra. F1- is bonded to four equivalent Y3+ atoms to form distorted FY4 tetrahedra that share corners with four equivalent FY4 tetrahedra, corners with twelve equivalent OY4 tetrahedra, edges with two equivalent OY4 tetrahedra, and edges with four equivalent FY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7(O2F3)3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YOF by Materials Project

YOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are three shorter (2.28 Å) and one longer (2.29 Å) Y–O bond lengths. There are three shorter (2.46 Å) and one longer (2.47 Å) Y–F bond lengths. O2- is bonded to four equivalent Y3+ atoms to form distorted OY4 tetrahedra that share corners with six equivalent OY4 tetrahedra, corners with ten equivalent FY4 tetrahedra, edges with three equivalent OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. F1- is bonded to four equivalent Y3+ atoms to form distorted FY4 tetrahedra that share corners with six equivalent FY4 tetrahedra, corners with ten equivalent OY4 tetrahedra, edges with three equivalent OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YOF by Materials Project

YOF is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Y–O bond lengths are 2.36 Å. All Y–F bond lengths are 2.36 Å. O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent FY4 tetrahedra, corners with twelve equivalent OY4 tetrahedra, and edges with six equivalent FY4 tetrahedra. F1- is bonded to four equivalent Y3+ atoms to form FY4 tetrahedra that share corners with four equivalent OY4 tetrahedra, corners with twelve equivalent FY4 tetrahedra, and edges with six equivalent OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YOF by Materials Project

YOF crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.10–2.42 Å. There are a spread of Y–F bond distances ranging from 2.28–2.65 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Y3+ and three equivalent F1- atoms. There are one shorter (2.43 Å) and two longer (2.59 Å) O–F bond lengths. F1- is bonded in a 3-coordinate geometry to four equivalent Y3+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
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 Y6O5F8 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(OF)3 by Materials Project

Y2(OF)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted q6 geometry to three equivalent O and six equivalent F atoms. All Y–O bond lengths are 2.37 Å. All Y–F bond lengths are 2.44 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to six equivalent O and three equivalent F atoms. All Y–O bond lengths are 2.34 Å. All Y–F bond lengths are 2.32 Å. O is bonded in a trigonal non-coplanar geometry to three Y atoms. F is bonded in a trigonal non-coplanar geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YO2F by Materials Project

YO2F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to seven O and two F atoms. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. There are one shorter (2.30 Å) and one longer (2.37 Å) Y–F bond lengths. In the second Y site, Y is bonded in a 9-coordinate geometry to five O and four F atoms. There are a spread of Y–O bond distances ranging from 2.25–2.56 Å. All Y–F bond lengths are 2.37 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Y atoms. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Y atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Y atoms.

36 MATERIALS SCIENCE↗