U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KPH3O3F by Materials Project
Abstract
KPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 Å. There are one shorter (2.68 Å) and one longer (2.78 Å) K–F bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.34 Å. The H–F bond length is 1.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, andmore »
- Publication Date:
- Other Number(s):
- mp-706608
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-H-K-O-P; KPH3O3F; crystal structure
- OSTI Identifier:
- 1286226
- DOI:
- https://doi.org/10.17188/1286226
Citation Formats
Materials Data on KPH3O3F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286226.
Materials Data on KPH3O3F by Materials Project. United States. doi:https://doi.org/10.17188/1286226
2020.
"Materials Data on KPH3O3F by Materials Project". United States. doi:https://doi.org/10.17188/1286226. https://www.osti.gov/servlets/purl/1286226. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1286226,
title = {Materials Data on KPH3O3F by Materials Project},
abstractNote = {KPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 Å. There are one shorter (2.68 Å) and one longer (2.78 Å) K–F bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.34 Å. The H–F bond length is 1.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H+0.33+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H+0.33+ atom.},
doi = {10.17188/1286226},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}