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Title: Materials Data on K3P2H10O7 by Materials Project

Abstract

(K3P2H9O7)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules and one K3P2H9O7 framework. In the K3P2H9O7 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one H+0.80+ and five O2- atoms. The K–H bond length is 2.91 Å. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two H+0.80+ and six O2- atoms. There are one shorter (2.68 Å) and one longer (2.92 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.82–3.03 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to four H+0.80+ and four O2- atoms. There are a spread of K–H bond distances ranging from 2.83–2.92 Å. There are a spread of K–O bond distances ranging from 2.69–3.27 Å. There are two inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P+1.50+ site, P+1.50+ ismore » bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. There are nine inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted single-bond geometry to one K1+ and one H+0.80+ atom. The H–H bond length is 0.77 Å. In the second H+0.80+ site, H+0.80+ is bonded in a distorted water-like geometry to one K1+ and one H+0.80+ atom. The H–H bond length is 1.07 Å. In the third H+0.80+ site, H+0.80+ is bonded in a 1-coordinate geometry to two K1+ and one H+0.80+ atom. The H–H bond length is 0.88 Å. In the fourth H+0.80+ site, H+0.80+ is bonded in a 2-coordinate geometry to one K1+ atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a linear geometry to two H+0.80+ atoms. In the sixth H+0.80+ site, H+0.80+ is bonded in a distorted L-shaped geometry to one K1+ and one H+0.80+ atom. The H–H bond length is 0.76 Å. In the seventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one K1+ and one H+0.80+ atom. In the eighth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one H+0.80+ atom. In the ninth H+0.80+ site, H+0.80+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+1.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P+1.50+, and one H+0.80+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P+1.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P+1.50+, and one H+0.80+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P+1.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+1.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212268
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; K3P2H10O7; H-K-O-P
OSTI Identifier:
1681029
DOI:
https://doi.org/10.17188/1681029

Citation Formats

The Materials Project. Materials Data on K3P2H10O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681029.
The Materials Project. Materials Data on K3P2H10O7 by Materials Project. United States. doi:https://doi.org/10.17188/1681029
The Materials Project. 2020. "Materials Data on K3P2H10O7 by Materials Project". United States. doi:https://doi.org/10.17188/1681029. https://www.osti.gov/servlets/purl/1681029. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681029,
title = {Materials Data on K3P2H10O7 by Materials Project},
author = {The Materials Project},
abstractNote = {(K3P2H9O7)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules and one K3P2H9O7 framework. In the K3P2H9O7 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one H+0.80+ and five O2- atoms. The K–H bond length is 2.91 Å. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two H+0.80+ and six O2- atoms. There are one shorter (2.68 Å) and one longer (2.92 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.82–3.03 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to four H+0.80+ and four O2- atoms. There are a spread of K–H bond distances ranging from 2.83–2.92 Å. There are a spread of K–O bond distances ranging from 2.69–3.27 Å. There are two inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P+1.50+ site, P+1.50+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. There are nine inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted single-bond geometry to one K1+ and one H+0.80+ atom. The H–H bond length is 0.77 Å. In the second H+0.80+ site, H+0.80+ is bonded in a distorted water-like geometry to one K1+ and one H+0.80+ atom. The H–H bond length is 1.07 Å. In the third H+0.80+ site, H+0.80+ is bonded in a 1-coordinate geometry to two K1+ and one H+0.80+ atom. The H–H bond length is 0.88 Å. In the fourth H+0.80+ site, H+0.80+ is bonded in a 2-coordinate geometry to one K1+ atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a linear geometry to two H+0.80+ atoms. In the sixth H+0.80+ site, H+0.80+ is bonded in a distorted L-shaped geometry to one K1+ and one H+0.80+ atom. The H–H bond length is 0.76 Å. In the seventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one K1+ and one H+0.80+ atom. In the eighth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one H+0.80+ atom. In the ninth H+0.80+ site, H+0.80+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+1.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P+1.50+, and one H+0.80+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P+1.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P+1.50+, and one H+0.80+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P+1.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+1.50+ atom.},
doi = {10.17188/1681029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}