Materials Data on U6H24C8S7(NO21)2 by Materials Project

Abstract

U6(SO6)7(N(CH3)4)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one U6(SO6)7 framework. In the U6(SO6)7 framework, there are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.45 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.41 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.45 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the eighth O site, O is bonded in a linear geometry to one U and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one U atom. In the thirteenth O site, O is bonded in a single-bond geometry to one U atom. In the fourteenth O site, O is bonded in a distorted linear geometry to one U and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one U atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one U atom. In the twentieth O site, O is bonded in a single-bond geometry to one U atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one U and one S atom.