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Title: Materials Data on NaCo2Se2O7 by Materials Project

Abstract

NaCo2Se2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–79°. There are a spread of Na–O bond distances ranging from 2.27–2.34 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.17 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.78 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is onemore » shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two equivalent Co+2.50+, and one Se4+ atom to form distorted corner-sharing ONaCo2Se tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co+2.50+, and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.50+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Co+2.50+, and one Se4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1210198
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; NaCo2Se2O7; Co-Na-O-Se
OSTI Identifier:
1719697
DOI:
https://doi.org/10.17188/1719697

Citation Formats

The Materials Project. Materials Data on NaCo2Se2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719697.
The Materials Project. Materials Data on NaCo2Se2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1719697
The Materials Project. 2020. "Materials Data on NaCo2Se2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1719697. https://www.osti.gov/servlets/purl/1719697. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1719697,
title = {Materials Data on NaCo2Se2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCo2Se2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–79°. There are a spread of Na–O bond distances ranging from 2.27–2.34 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.17 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.78 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two equivalent Co+2.50+, and one Se4+ atom to form distorted corner-sharing ONaCo2Se tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co+2.50+, and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.50+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Co+2.50+, and one Se4+ atom.},
doi = {10.17188/1719697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}