Materials Data on Y10U4O27 by Materials Project

Abstract

U4Y10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.06–2.27 Å. In the second U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.10–2.42 Å. In the third U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.37 Å. In the fourth U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.08–2.59 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.42 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.72 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.63 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the sixth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the eighth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.63 Å. In the ninth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. In the tenth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.27–2.38 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fifteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the second O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with five OY3U tetrahedra. In the fifth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY2U2 tetrahedra and edges with three OY4 tetrahedra. In the sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with thirteen OY3U tetrahedra and edges with three OY2U2 tetrahedra. In the seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the eighth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the ninth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with ten OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the eleventh O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2U2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the seventeenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fourteen OY4 tetrahedra and edges with four OY3U tetrahedra. In the eighteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the nineteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twentieth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form OY3U tetrahedra that share corners with fourteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the twenty-first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two U6+ and two Y3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra.