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Title: Materials Data on KYH4C4O9 by Materials Project

Abstract

KYC4H4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometrymore » to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Y3+, and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom.« less

Publication Date:
Other Number(s):
mp-698263
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; KYH4C4O9; C-H-K-O-Y
OSTI Identifier:
1285307
DOI:
10.17188/1285307

Citation Formats

The Materials Project. Materials Data on KYH4C4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285307.
The Materials Project. Materials Data on KYH4C4O9 by Materials Project. United States. doi:10.17188/1285307.
The Materials Project. 2020. "Materials Data on KYH4C4O9 by Materials Project". United States. doi:10.17188/1285307. https://www.osti.gov/servlets/purl/1285307. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1285307,
title = {Materials Data on KYH4C4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {KYC4H4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Y3+, and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one C+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom.},
doi = {10.17188/1285307},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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