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Title: Materials Data on KYP2H4O9 by Materials Project

Abstract

KYP2(HO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KYP2(HO4)2 framework. In the KYP2(HO4)2 framework, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.88 Å. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2-more » atom. The H–O bond length is 0.98 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1211914
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; KYP2H4O9; H-K-O-P-Y
OSTI Identifier:
1663795
DOI:
https://doi.org/10.17188/1663795

Citation Formats

The Materials Project. Materials Data on KYP2H4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663795.
The Materials Project. Materials Data on KYP2H4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1663795
The Materials Project. 2020. "Materials Data on KYP2H4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1663795. https://www.osti.gov/servlets/purl/1663795. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1663795,
title = {Materials Data on KYP2H4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {KYP2(HO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KYP2(HO4)2 framework. In the KYP2(HO4)2 framework, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.88 Å. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.},
doi = {10.17188/1663795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}