Materials Data on Y5U2O12 by Materials Project

Abstract

U2Y5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.20 Å. In the second U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.20 Å. In the third U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.18 Å. In the fourth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.62 Å. In the fifth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.65 Å. In the sixth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.64 Å. There are fifteen inequivalent Y3+ sites. In the first 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 2.23–2.69 Å. In the second 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 2.23–2.68 Å. In the third 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 2.23–2.67 Å. In the fourth 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 2.23–2.65 Å. In the fifth 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 2.23–2.65 Å. In the sixth 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 2.27–2.72 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 2.26–2.69 Å. In the eighth 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 2.26–2.70 Å. In the ninth 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 2.24–2.65 Å. In the tenth 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 2.28–2.69 Å. In the eleventh 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 2.28–2.69 Å. In the twelfth 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 2.24–2.71 Å. In the thirteenth 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 2.24–2.69 Å. In the fourteenth 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 2.25–2.72 Å. In the fifteenth 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 2.22–2.70 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the ninth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the tenth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the eleventh O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the twelfth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the sixteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the nineteenth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the twentieth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the twenty-first O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the thirtieth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms.