Materials Data on Na3NpO6 by Materials Project
Na3NpO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the third Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the fourth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the fifth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the sixth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. There are two inequivalent Np sites. In the first Np site, Np is bonded to six O atoms to form NpO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.94–1.99 Å. In the second Np site, Np is bonded to six O atoms to form NpO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.94–1.99 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Np atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one Np atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one Np atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Np atom. In the ninth O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra. In the tenth O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra. In the eleventh O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra. In the twelfth O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1696111
- Report Number(s):
- mp-1180326
- Country of Publication:
- United States
- Language:
- English
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