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Title: Materials Data on YH2C4O9 by Materials Project

Abstract

YC4H2O9 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two YC4H2O9 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- ismore » bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-698287
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; YH2C4O9; C-H-O-Y
OSTI Identifier:
1285310
DOI:
https://doi.org/10.17188/1285310

Citation Formats

The Materials Project. Materials Data on YH2C4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285310.
The Materials Project. Materials Data on YH2C4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1285310
The Materials Project. 2020. "Materials Data on YH2C4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1285310. https://www.osti.gov/servlets/purl/1285310. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285310,
title = {Materials Data on YH2C4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {YC4H2O9 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two YC4H2O9 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom.},
doi = {10.17188/1285310},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}