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Title: Materials Data on K5YO4 by Materials Project

Abstract

K5YO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.28 Å. In the second K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.90 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent KO4 tetrahedra, corners with two equivalent YO4 tetrahedra, and an edgeedge with one YO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.96 Å. In the fourth 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 2.69–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.19 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent KO4 tetrahedramore » and an edgeedge with one KO4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Y–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the second O2- site, O2- is bonded to five K1+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OK5Y octahedra. The corner-sharing octahedra tilt angles range from 54–72°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Y3+ atom. In the fourth O2- site, O2- is bonded to five K1+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OK5Y octahedra. The corner-sharing octahedra tilt angles range from 54–72°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769262
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; K5YO4; K-O-Y
OSTI Identifier:
1298686
DOI:
10.17188/1298686

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K5YO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298686.
Persson, Kristin, & Project, Materials. Materials Data on K5YO4 by Materials Project. United States. doi:10.17188/1298686.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K5YO4 by Materials Project". United States. doi:10.17188/1298686. https://www.osti.gov/servlets/purl/1298686. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298686,
title = {Materials Data on K5YO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K5YO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.28 Å. In the second K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.90 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent KO4 tetrahedra, corners with two equivalent YO4 tetrahedra, and an edgeedge with one YO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.96 Å. In the fourth 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 2.69–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.19 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent KO4 tetrahedra and an edgeedge with one KO4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Y–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the second O2- site, O2- is bonded to five K1+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OK5Y octahedra. The corner-sharing octahedra tilt angles range from 54–72°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Y3+ atom. In the fourth O2- site, O2- is bonded to five K1+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OK5Y octahedra. The corner-sharing octahedra tilt angles range from 54–72°.},
doi = {10.17188/1298686},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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