Materials Data on Na3U2H28S10N9O44 by Materials Project
(Na3U2(S5O21)2)2(N2)3(NH4)12(H2O)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three ammonia molecules; six ammonium molecules; two water molecules; and one Na3U2(S5O21)2 ribbon oriented in the (1, 0, 0) direction. In the Na3U2(S5O21)2 ribbon, there are two inequivalent Na sites. In the first 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 2.32–2.83 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.72 Å. U is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of U–O bond distances ranging from 1.81–2.80 Å. There are five inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one U, and one S atom. In the sixth O site, O is bonded in a water-like geometry to one U and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees 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 Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na and one S atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one S atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one U and one S atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twenty-first O site, O is bonded in a water-like geometry to one U and one S atom.