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Title: Materials Data on KCa2P4H11O18 by Materials Project

Abstract

KCa2P4H11O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.65–2.97 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. There are four 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 1.53–1.59 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 1.51–1.60 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. Inmore » the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.37 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth 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 (1.51 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-697128
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; KCa2P4H11O18; Ca-H-K-O-P
OSTI Identifier:
1285114
DOI:
10.17188/1285114

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCa2P4H11O18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285114.
Persson, Kristin, & Project, Materials. Materials Data on KCa2P4H11O18 by Materials Project. United States. doi:10.17188/1285114.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCa2P4H11O18 by Materials Project". United States. doi:10.17188/1285114. https://www.osti.gov/servlets/purl/1285114. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1285114,
title = {Materials Data on KCa2P4H11O18 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCa2P4H11O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.65–2.97 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. There are four 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 1.53–1.59 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 1.51–1.60 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.37 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth 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 (1.51 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom.},
doi = {10.17188/1285114},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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