Materials Data on Na7UH4S4ClO20 by Materials Project

Na7UH4S4O20Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted NaCl2O4 octahedra that share corners with four NaClO5 octahedra, corners with four equivalent SO4 tetrahedra, and edges with two equivalent NaCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 80–99°. There are two shorter (2.35 Å) and two longer (2.37 Å) Na–O bond lengths. Both Na–Cl bond lengths are 3.05 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.82 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted NaCl2O4 octahedra that share corners with four NaCl2O4 octahedra, corners with three SO4 tetrahedra, an edgeedge with one NaCl2O4 octahedra, and a faceface with one NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 20–99°. There are a spread of Na–O bond distances ranging from 2.34–2.55 Å. There are one shorter (2.74 Å) and one longer (2.79 Å) Na–Cl bond lengths. In the sixth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with two NaCl2O4 octahedra, corners with three SO4 tetrahedra, and a faceface with one NaCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 57–80°. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. The Na–Cl bond length is 2.94 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.47–3.02 Å. The Na–Cl bond length is 2.97 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.74 Å. U6+ is bonded to seven O2- 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 1.81–2.54 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaClO5 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NaCl2O4 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five NaCl2O4 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one U6+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one U6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five Na1+ atoms.