U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3NpO2F5 by Materials Project
Abstract
K3NpO2F5 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent NpO2F5 pentagonal bipyramids. There are four shorter (2.54 Å) and two longer (2.70 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 3.34 Å. There are a spread of K–F bond distances ranging from 2.70–3.06 Å. In the third K1+ site, K1+ is bonded to four equivalent O2- and four equivalent F1- atoms to form distorted KO4F4 hexagonal bipyramids that share corners with four equivalent NpO2F5 pentagonal bipyramids and edges with two equivalent NpO2F5 pentagonal bipyramids. All K–O bond lengths are 2.87 Å. All K–F bond lengths are 2.76 Å. Np6+ is bonded to two equivalent O2- and five F1- atoms to form NpO2F5 pentagonal bipyramids that share corners with two equivalent KO4F4 hexagonal bipyramids, corners with three equivalent KF6 octahedra, and an edgeedge with one KO4F4 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–29°. Both Np–O bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-559638
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K3NpO2F5; F-K-Np-O
- OSTI Identifier:
- 1270960
- DOI:
- https://doi.org/10.17188/1270960
Citation Formats
The Materials Project. Materials Data on K3NpO2F5 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1270960.
The Materials Project. Materials Data on K3NpO2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1270960
The Materials Project. 2017.
"Materials Data on K3NpO2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1270960. https://www.osti.gov/servlets/purl/1270960. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1270960,
title = {Materials Data on K3NpO2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {K3NpO2F5 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent NpO2F5 pentagonal bipyramids. There are four shorter (2.54 Å) and two longer (2.70 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 3.34 Å. There are a spread of K–F bond distances ranging from 2.70–3.06 Å. In the third K1+ site, K1+ is bonded to four equivalent O2- and four equivalent F1- atoms to form distorted KO4F4 hexagonal bipyramids that share corners with four equivalent NpO2F5 pentagonal bipyramids and edges with two equivalent NpO2F5 pentagonal bipyramids. All K–O bond lengths are 2.87 Å. All K–F bond lengths are 2.76 Å. Np6+ is bonded to two equivalent O2- and five F1- atoms to form NpO2F5 pentagonal bipyramids that share corners with two equivalent KO4F4 hexagonal bipyramids, corners with three equivalent KF6 octahedra, and an edgeedge with one KO4F4 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–29°. Both Np–O bond lengths are 1.83 Å. There are a spread of Np–F bond distances ranging from 2.26–2.31 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one Np6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Np6+ atom to form a mixture of distorted edge and corner-sharing FK3Np tetrahedra. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three K1+ and one Np6+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one Np6+ atom.},
doi = {10.17188/1270960},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 21 00:00:00 EDT 2017},
month = {Fri Jul 21 00:00:00 EDT 2017}
}