Materials Data on Sr9U9O34 by Materials Project

Abstract

Sr9U9O34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share a cornercorner with one UO7 pentagonal bipyramid and edges with two UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.71 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.88 Å. In the eighth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.49–2.63 Å. In the ninth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. There are nine inequivalent U+5.56+ sites. In the first U+5.56+ site, U+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.32 Å. In the second U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two UO7 pentagonal bipyramids, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.38 Å. In the third U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.70 Å. In the fourth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.37 Å. In the fifth U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.44 Å. In the sixth U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.68 Å. In the seventh U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.98–2.40 Å. In the eighth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid and corners with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.00–2.33 Å. In the ninth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two UO7 pentagonal bipyramids, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of U–O bond distances ranging from 2.01–2.34 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the fifth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and three U+5.56+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the eighth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the eleventh O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twelfth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form distorted OSrU3 tetrahedra that share corners with seven OSrU3 tetrahedra and edges with three OSr3U tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the nineteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the twentieth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the twenty-third O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the thirtieth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirty-first O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form distorted OSrU3 tetrahedra that share corners with seven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the thirty-second O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra.