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Title: Materials Data on Na5Sc(C2O7)2 by Materials Project

Abstract

Na5Sc(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivalent O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. Sc is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.26 Å) Sc–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded to two equivalent Na, one Sc, and one C atom to form distorted corner-sharing ONa2ScC tetrahedra. In the fourth O site, O is bonded in a distorted T-shaped geometry to onemore » Na, one Sc, and one C atom.« less

Publication Date:
Other Number(s):
mp-1201367
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; Na5Sc(C2O7)2; C-Na-O-Sc
OSTI Identifier:
1662315
DOI:
https://doi.org/10.17188/1662315

Citation Formats

The Materials Project. Materials Data on Na5Sc(C2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662315.
The Materials Project. Materials Data on Na5Sc(C2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662315
The Materials Project. 2020. "Materials Data on Na5Sc(C2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662315. https://www.osti.gov/servlets/purl/1662315. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662315,
title = {Materials Data on Na5Sc(C2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Sc(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivalent O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. Sc is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.26 Å) Sc–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded to two equivalent Na, one Sc, and one C atom to form distorted corner-sharing ONa2ScC tetrahedra. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sc, and one C atom.},
doi = {10.17188/1662315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}