U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KP(HO2)2 by Materials Project
Abstract
KH2PO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. Inmore »
- Publication Date:
- Other Number(s):
- mp-695799
- 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; H-K-O-P; KP(HO2)2; crystal structure
- OSTI Identifier:
- 1284885
- DOI:
- https://doi.org/10.17188/1284885
Citation Formats
Materials Data on KP(HO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284885.
Materials Data on KP(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284885
2020.
"Materials Data on KP(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284885. https://www.osti.gov/servlets/purl/1284885. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1284885,
title = {Materials Data on KP(HO2)2 by Materials Project},
abstractNote = {KH2PO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.},
doi = {10.17188/1284885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 04:00:00 UTC 2020},
month = {Wed Jul 22 04:00:00 UTC 2020}
}