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Title: 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 » the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-695799
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KP(HO2)2; H-K-O-P
OSTI Identifier:
1284885
DOI:
https://doi.org/10.17188/1284885

Citation Formats

The Materials Project. Materials Data on KP(HO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284885.
The Materials Project. Materials Data on KP(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284885
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1284885,
title = {Materials Data on KP(HO2)2 by Materials Project},
author = {The 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 = {2020},
month = {7}
}