DOI: 10.17188/1689252
title: Materials Data on Y14Ge4O29F5 by Materials Project

description: Y14Ge4O29F5 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Y sites. In the first Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share a cornercorner with one YO6F pentagonal bipyramid, corners with three GeO4 tetrahedra, and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.44 Å. The Y–F bond length is 2.35 Å. In the second Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share a cornercorner with one YO6F pentagonal bipyramid, corners with three GeO4 tetrahedra, and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. The Y–F bond length is 2.34 Å. In the third Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share a cornercorner with one YO5F2 pentagonal bipyramid, corners with three GeO4 tetrahedra, and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.41 Å. The Y–F bond length is 2.34 Å. In the fourth Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share a cornercorner with one YO5F2 pentagonal bipyramid, corners with three GeO4 tetrahedra, and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. The Y–F bond length is 2.24 Å. In the fifth Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share a cornercorner with one YO5F2 pentagonal bipyramid, corners with three GeO4 tetrahedra, and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.42 Å. The Y–F bond length is 2.25 Å. In the sixth Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share a cornercorner with one YO5F2 pentagonal bipyramid, corners with three GeO4 tetrahedra, and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.41 Å. The Y–F bond length is 2.25 Å. In the seventh Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share a cornercorner with one YO6F pentagonal bipyramid, corners with three GeO4 tetrahedra, and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. The Y–F bond length is 2.35 Å. In the eighth Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share a cornercorner with one YO6F pentagonal bipyramid, corners with three GeO4 tetrahedra, and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.42 Å. The Y–F bond length is 2.26 Å. In the ninth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.25–2.63 Å. In the tenth Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.66 Å. In the eleventh Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share corners with three YO6F pentagonal bipyramids, corners with two GeO4 tetrahedra, and edges with four YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.20–2.43 Å. The Y–F bond length is 2.42 Å. In the twelfth Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share corners with three YO6F pentagonal bipyramids, corners with two GeO4 tetrahedra, and edges with four YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. The Y–F bond length is 2.18 Å. In the thirteenth Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share corners with three YO6F pentagonal bipyramids, corners with two GeO4 tetrahedra, and edges with four YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.23–2.39 Å. Both Y–F bond lengths are 2.39 Å. In the fourteenth Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share corners with three YO6F pentagonal bipyramids, corners with two GeO4 tetrahedra, and edges with four YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.41 Å. There are one shorter (2.20 Å) and one longer (2.40 Å) Y–F bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with eight YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with eight YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with eight YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with eight YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. There are twenty-nine inequivalent O sites. In the first O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two OY4 tetrahedra, corners with two equivalent OY3Ge trigonal pyramids, and edges with two equivalent OY4 tetrahedra. In the second O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two OY4 tetrahedra, corners with two equivalent OY3Ge trigonal pyramids, and edges with two equivalent OY4 tetrahedra. In the third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two OY4 tetrahedra, edges with two equivalent OY4 tetrahedra, and an edgeedge with one OY3Ge trigonal pyramid. In the fourth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two OY4 tetrahedra, edges with two equivalent OY4 tetrahedra, and an edgeedge with one OY3Ge trigonal pyramid. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Y and one Ge atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Y and one Ge atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Y and one Ge atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Y and one Ge atom. In the seventeenth O site, O is bonded to three Y and one Ge atom to form a mixture of distorted edge and corner-sharing OY3Ge trigonal pyramids. In the eighteenth O site, O is bonded to three Y and one Ge atom to form a mixture of distorted edge and corner-sharing OY3Ge trigonal pyramids. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Y and one Ge atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Y and one Ge atom. In the twenty-first O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two OY4 tetrahedra, corners with two equivalent OY3Ge trigonal pyramids, and edges with two equivalent OY4 tetrahedra. In the twenty-second O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two OY4 tetrahedra, corners with two equivalent OY3Ge trigonal pyramids, and edges with two equivalent OY4 tetrahedra. In the twenty-third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two OY4 tetrahedra, edges with two equivalent OY4 tetrahedra, and an edgeedge with one OY3Ge trigonal pyramid. In the twenty-fourth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two OY4 tetrahedra, edges with two equivalent OY4 tetrahedra, and an edgeedge with one OY3Ge trigonal pyramid. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Y atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. There are five inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Y atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the fourth F site, F is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the fifth F site, F is bonded in a distorted trigonal non-coplanar geometry to three Y atoms.