Materials Data on Na5UH3S4O19 by Materials Project
Na5UH3S4O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. In the third 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 2.45–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.80 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.01 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 1.81–2.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. 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. 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 NaO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second 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 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one 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 two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U6+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one 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 single-bond geometry to four Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one U6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three H1+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1708455
- Report Number(s):
- mp-1195125
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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