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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y6Ge2O13F3 by Materials Project

Y6Ge2O13F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. The Y–F bond length is 2.53 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Y–O bond distances ranging from 2.27–2.42 Å. Both Y–F bond lengths are 2.50 Å. In the third Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share corners with two equivalent GeO5 trigonal bipyramids and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. The Y–F bond length is 2.39 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Y–O bond distances ranging from 2.31–2.39 Å. There are one shorter (2.26 Å) and one longer (2.35 Å) Y–F bond lengths. In the fifth Y site, Y is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Y–O bond distances ranging from 2.32–2.39 Å. The Y–F bond length is 2.27 Å. In the sixth Y site, Y is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. There are one shorter (2.24 Å) and one longer (2.39 Å) Y–F bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to five O atoms to form distorted GeO5 trigonal bipyramids that share an edgeedge with one YO6F pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.79–1.90 Å. In the second Ge site, Ge is bonded to five O atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.79–1.92 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the second O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the third O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the fourth O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the fifth O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the sixth O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the seventh O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the eighth O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the ninth O site, O is bonded in a distorted linear geometry to one Y and one Ge atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Y and one Ge atom. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. There are three 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. In the third F site, F is bonded in a trigonal non-coplanar geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ge(O4F)2 by Materials Project

Y4Ge(O4F)2 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. The Y–F bond length is 2.30 Å. In the second Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share corners with two equivalent YO5F2 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with four YO5F2 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. The Y–F bond length is 2.31 Å. In the third Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.23–2.31 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Y–F bond lengths. In the fourth Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share corners with two equivalent YO6F pentagonal bipyramids, corners with three equivalent GeO4 tetrahedra, and edges with three YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are one shorter (2.29 Å) and one longer (2.39 Å) Y–F bond lengths. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.83 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ge atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Y atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the sixth O site, O is bonded to three Y and one Ge atom to form a mixture of distorted edge and corner-sharing OY3Ge tetrahedra. In the seventh O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with three equivalent OY3Ge tetrahedra and edges with two equivalent OY4 tetrahedra. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Y atoms.

36 MATERIALS SCIENCE↗