Materials Data on Np2O5 by Materials Project
Np2O5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three 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 equivalent NpO6 octahedra, edges with two equivalent NpO6 octahedra, and edges with two equivalent NpO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Np–O bond distances ranging from 1.92–2.59 Å. In the second Np5+ site, Np5+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four NpO7 pentagonal bipyramids, and edges with two NpO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Np–O bond distances ranging from 2.02–2.28 Å. In the third Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with four equivalent NpO6 octahedra, edges with two equivalent NpO6 octahedra, and edges with two equivalent NpO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Np–O bond distances ranging from 1.91–2.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Np5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Np5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Np5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Np5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Np5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Np5+ 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:
- 1268058
- Report Number(s):
- mp-554714
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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