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Title: Materials Data on Na5CoCO5 by Materials Project

Abstract

Na5CoCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.48 Å) and two longer (2.56 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.43 Å) Na–O bond lengths. Co1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.77 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co1+ atom to form corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a 1-coordinate geometrymore » to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1221135
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; Na5CoCO5; C-Co-Na-O
OSTI Identifier:
1677390
DOI:
https://doi.org/10.17188/1677390

Citation Formats

The Materials Project. Materials Data on Na5CoCO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677390.
The Materials Project. Materials Data on Na5CoCO5 by Materials Project. United States. doi:https://doi.org/10.17188/1677390
The Materials Project. 2019. "Materials Data on Na5CoCO5 by Materials Project". United States. doi:https://doi.org/10.17188/1677390. https://www.osti.gov/servlets/purl/1677390. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677390,
title = {Materials Data on Na5CoCO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5CoCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.48 Å) and two longer (2.56 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.43 Å) Na–O bond lengths. Co1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.77 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co1+ atom to form corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom.},
doi = {10.17188/1677390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}