Materials Data on Na6U(SO5)4 by Materials Project

Abstract

Na6U(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with three SO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–O bond distances ranging from 2.35–2.62 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.27–2.79 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.97 Å. In the sixth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Na–O bond distances ranging from 2.34–2.68 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.78 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.57 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 three NaO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–66°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four NaO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, one U, and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one U and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, one U, and one S atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to four Na and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the nineteenth O site, O is bonded in an L-shaped geometry to two Na atoms. In the twentieth O site, O is bonded in a water-like geometry to two Na atoms.