Materials Data on NaUH9(SeO6)2 by Materials Project
NaUH9(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaUH9(SeO6)2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. There are nine 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.98 Å. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.