U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KH4O4F by Materials Project
Abstract
KH4O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.84–3.02 Å. There are one shorter (2.76 Å) and one longer (2.82 Å) K–F bond lengths. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the third H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.56 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1201872
- 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; KH4O4F; F-H-K-O
- OSTI Identifier:
- 1744625
- DOI:
- https://doi.org/10.17188/1744625
Citation Formats
The Materials Project. Materials Data on KH4O4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744625.
The Materials Project. Materials Data on KH4O4F by Materials Project. United States. doi:https://doi.org/10.17188/1744625
The Materials Project. 2020.
"Materials Data on KH4O4F by Materials Project". United States. doi:https://doi.org/10.17188/1744625. https://www.osti.gov/servlets/purl/1744625. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744625,
title = {Materials Data on KH4O4F by Materials Project},
author = {The Materials Project},
abstractNote = {KH4O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.84–3.02 Å. There are one shorter (2.76 Å) and one longer (2.82 Å) K–F bond lengths. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the third H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.56 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the second O site, O is bonded in a single-bond geometry to one K and one H atom. In the third O site, O is bonded in a single-bond geometry to one K and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. F is bonded in a 5-coordinate geometry to two equivalent K and three H atoms.},
doi = {10.17188/1744625},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}