U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KP(HO2)2 by Materials Project
Abstract
KH2PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.70–3.34 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24263
- 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; KP(HO2)2; H-K-O-P
- OSTI Identifier:
- 1200000
- DOI:
- https://doi.org/10.17188/1200000
Citation Formats
The Materials Project. Materials Data on KP(HO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200000.
The Materials Project. Materials Data on KP(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200000
The Materials Project. 2020.
"Materials Data on KP(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200000. https://www.osti.gov/servlets/purl/1200000. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1200000,
title = {Materials Data on KP(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KH2PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.70–3.34 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one K1+, one P5+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom.},
doi = {10.17188/1200000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}