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Title: Materials Data on K4P4O5 by Materials Project

Abstract

K4P3O5P crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two phosphine molecules and one K4P3O5 framework. In the K4P3O5 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.20 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.87 Å. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.69 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.54more » Å. In the third P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two P+1.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+1.50+ atom.« less

Publication Date:
Other Number(s):
mp-1194562
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; K4P4O5; K-O-P
OSTI Identifier:
1728972
DOI:
https://doi.org/10.17188/1728972

Citation Formats

The Materials Project. Materials Data on K4P4O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728972.
The Materials Project. Materials Data on K4P4O5 by Materials Project. United States. doi:https://doi.org/10.17188/1728972
The Materials Project. 2020. "Materials Data on K4P4O5 by Materials Project". United States. doi:https://doi.org/10.17188/1728972. https://www.osti.gov/servlets/purl/1728972. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1728972,
title = {Materials Data on K4P4O5 by Materials Project},
author = {The Materials Project},
abstractNote = {K4P3O5P crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two phosphine molecules and one K4P3O5 framework. In the K4P3O5 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.20 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.87 Å. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.69 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.54 Å. In the third P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two P+1.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+1.50+ atom.},
doi = {10.17188/1728972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}