Materials Data on Na6Np2H10S4O25 by Materials Project
Na6Np2H10S4O25 crystallizes in the triclinic P1 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 NaO6 octahedra that share corners with two NpO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NpO7 pentagonal bipyramids, corners with four SO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to three H1+ and five O2- atoms. There are a spread of Na–H bond distances ranging from 2.57–2.66 Å. There are a spread of Na–O bond distances ranging from 2.35–2.66 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NpO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NpO7 pentagonal bipyramids, corners with four SO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.29 Å. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. There are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with four NaO6 octahedra, corners with three SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Np–O bond distances ranging from 1.85–2.58 Å. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with four NaO6 octahedra, corners with three SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Np–O bond distances ranging from 1.85–2.61 Å. There are ten 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 0.97 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 Na1+ and one O2- atom. The H–O bond length is 0.99 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 two Na1+ and one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth 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 three NaO6 octahedra and corners with three NpO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra and an edgeedge with one NpO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra and corners with three NpO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. All S–O bond lengths are 1.49 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra and an edgeedge with one NpO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Np5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Np5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Np5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Np5+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Np5+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Np5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Np5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Np5+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two 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:
- 1697560
- Report Number(s):
- mp-1173805
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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