Materials Data on K3Np(H3O4)2 by Materials Project
K3Np(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.71–3.07 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.94 Å. Np7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.89–2.29 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Np7+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Np7+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to three K1+ 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:
- 1269924
- Report Number(s):
- mp-557615
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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