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Title: Materials Data on Sr6CoC2N7 by Materials Project

Abstract

Sr6CoC2N7 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.61–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.81 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.83 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra. In the second N3- site, N3- is bonded to five Sr2+ and one Co1+ atom to form distortedmore » NSr5Co octahedra that share a cornercorner with one NSr5Co octahedra and edges with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721246
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; Sr6CoC2N7; C-Co-N-Sr
OSTI Identifier:
1287341
DOI:
10.17188/1287341

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr6CoC2N7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287341.
Persson, Kristin, & Project, Materials. Materials Data on Sr6CoC2N7 by Materials Project. United States. doi:10.17188/1287341.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr6CoC2N7 by Materials Project". United States. doi:10.17188/1287341. https://www.osti.gov/servlets/purl/1287341. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1287341,
title = {Materials Data on Sr6CoC2N7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr6CoC2N7 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.61–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.81 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.83 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra. In the second N3- site, N3- is bonded to five Sr2+ and one Co1+ atom to form distorted NSr5Co octahedra that share a cornercorner with one NSr5Co octahedra and edges with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one C4+ atom.},
doi = {10.17188/1287341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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