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Title: Materials Data on NaY(C2O5)2 by Materials Project

Abstract

NaY(C2O5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.75 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 1.89–2.69 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, andmore » one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Y3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199404
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; NaY(C2O5)2; C-Na-O-Y
OSTI Identifier:
1652956
DOI:
https://doi.org/10.17188/1652956

Citation Formats

The Materials Project. Materials Data on NaY(C2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652956.
The Materials Project. Materials Data on NaY(C2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652956
The Materials Project. 2020. "Materials Data on NaY(C2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652956. https://www.osti.gov/servlets/purl/1652956. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652956,
title = {Materials Data on NaY(C2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaY(C2O5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.75 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 1.89–2.69 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Y3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom.},
doi = {10.17188/1652956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}