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Title: Materials Data on NaCu2(SeO5)2 by Materials Project

Abstract

NaCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.68–2.82 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.46 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Cu, and one Se atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Cu, and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalentmore » Cu atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1210264
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; NaCu2(SeO5)2; Cu-Na-O-Se
OSTI Identifier:
1693225
DOI:
https://doi.org/10.17188/1693225

Citation Formats

The Materials Project. Materials Data on NaCu2(SeO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1693225.
The Materials Project. Materials Data on NaCu2(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1693225
The Materials Project. 2020. "Materials Data on NaCu2(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1693225. https://www.osti.gov/servlets/purl/1693225. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1693225,
title = {Materials Data on NaCu2(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.68–2.82 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.46 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Cu, and one Se atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Cu, and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.},
doi = {10.17188/1693225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}