U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KPHNO2 by Materials Project
Abstract
KPNHO2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one N3-, one H1+, and seven O2- atoms. The K–N bond length is 3.00 Å. The K–H bond length is 2.96 Å. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. P5+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.71 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent P5+, and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-23942
- 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; KPHNO2; H-K-N-O-P
- OSTI Identifier:
- 1199818
- DOI:
- https://doi.org/10.17188/1199818
Citation Formats
The Materials Project. Materials Data on KPHNO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199818.
The Materials Project. Materials Data on KPHNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1199818
The Materials Project. 2020.
"Materials Data on KPHNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1199818. https://www.osti.gov/servlets/purl/1199818. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1199818,
title = {Materials Data on KPHNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {KPNHO2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one N3-, one H1+, and seven O2- atoms. The K–N bond length is 3.00 Å. The K–H bond length is 2.96 Å. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. P5+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.71 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent P5+, and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom.},
doi = {10.17188/1199818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}