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Title: Materials Data on KPH3O4F by Materials Project

Abstract

KPH3O4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. There are one shorter (2.67 Å) and one longer (2.75 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.32 Å. The H–F bond length is 1.06 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+,more » one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one P5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-24214
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; KPH3O4F; F-H-K-O-P
OSTI Identifier:
1199980
DOI:
https://doi.org/10.17188/1199980

Citation Formats

The Materials Project. Materials Data on KPH3O4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199980.
The Materials Project. Materials Data on KPH3O4F by Materials Project. United States. doi:https://doi.org/10.17188/1199980
The Materials Project. 2020. "Materials Data on KPH3O4F by Materials Project". United States. doi:https://doi.org/10.17188/1199980. https://www.osti.gov/servlets/purl/1199980. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1199980,
title = {Materials Data on KPH3O4F by Materials Project},
author = {The Materials Project},
abstractNote = {KPH3O4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. There are one shorter (2.67 Å) and one longer (2.75 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.32 Å. The H–F bond length is 1.06 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one P5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.},
doi = {10.17188/1199980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}