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Title: Materials Data on NaNbSe2O7 by Materials Project

Abstract

NaNbO(SeO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two NaNbO(SeO3)2 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Na–O bond lengths. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.83–2.17 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.78 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms.

Publication Date:
Other Number(s):
mp-1190450
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; NaNbSe2O7; Na-Nb-O-Se
OSTI Identifier:
1744689
DOI:
https://doi.org/10.17188/1744689

Citation Formats

The Materials Project. Materials Data on NaNbSe2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744689.
The Materials Project. Materials Data on NaNbSe2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1744689
The Materials Project. 2020. "Materials Data on NaNbSe2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1744689. https://www.osti.gov/servlets/purl/1744689. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1744689,
title = {Materials Data on NaNbSe2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNbO(SeO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two NaNbO(SeO3)2 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Na–O bond lengths. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.83–2.17 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.78 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1744689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}