Materials Data on U11Se20 by Materials Project

Abstract

U11Se20 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are five inequivalent U+3.64+ sites. In the first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.18 Å. In the second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.16 Å. In the third U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.92 Å) and four longer (2.97 Å) U–Se bond lengths. In the fourth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.92 Å) and four longer (2.99 Å) U–Se bond lengths. In the fifth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.92 Å) and four longer (2.98 Å) U–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with seven SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and edges with two equivalent SeU4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the third Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four equivalent SeU5 trigonal bipyramids, corners with two equivalent SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, edges with five SeU5 trigonal bipyramids, an edgeedge with one SeU4 trigonal pyramid, and faces with two equivalent SeU5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four equivalent SeU5 trigonal bipyramids, corners with five equivalent SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, edges with five SeU5 trigonal bipyramids, and faces with two equivalent SeU5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with eight SeU5 trigonal bipyramids, corners with two equivalent SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, edges with two equivalent SeU5 trigonal bipyramids, and edges with two equivalent SeU4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with eight SeU5 trigonal bipyramids, corners with six equivalent SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids.