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Title: Materials Data on NaCu5C6 by Materials Project

Abstract

NaCu5C6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a distorted q4 geometry to ten C1- atoms. There are a spread of Na–C bond distances ranging from 2.66–2.85 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four C1- atoms. There are two shorter (1.95 Å) and two longer (2.12 Å) Cu–C bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five C1- atoms. There are a spread of Cu–C bond distances ranging from 2.08–2.23 Å. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four C1- atoms. There are a spread of Cu–C bond distances ranging from 1.94–2.22 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 7-coordinate geometry to two equivalent Na1+, four Cu1+, and one C1- atom. The C–C bond length is 1.30 Å. In the second C1- site, C1- is bonded in a distorted pentagonal planar geometry to one Na1+, three Cu1+, and one C1- atom. The C–C bond length is 1.29 Å. In the third C1- site, C1- ismore » bonded in a 7-coordinate geometry to two equivalent Na1+, four Cu1+, and one C1- atom.« less

Publication Date:
Other Number(s):
mp-510328
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; NaCu5C6; C-Cu-Na
OSTI Identifier:
1262888
DOI:
https://doi.org/10.17188/1262888

Citation Formats

The Materials Project. Materials Data on NaCu5C6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262888.
The Materials Project. Materials Data on NaCu5C6 by Materials Project. United States. doi:https://doi.org/10.17188/1262888
The Materials Project. 2020. "Materials Data on NaCu5C6 by Materials Project". United States. doi:https://doi.org/10.17188/1262888. https://www.osti.gov/servlets/purl/1262888. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1262888,
title = {Materials Data on NaCu5C6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCu5C6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a distorted q4 geometry to ten C1- atoms. There are a spread of Na–C bond distances ranging from 2.66–2.85 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four C1- atoms. There are two shorter (1.95 Å) and two longer (2.12 Å) Cu–C bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five C1- atoms. There are a spread of Cu–C bond distances ranging from 2.08–2.23 Å. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four C1- atoms. There are a spread of Cu–C bond distances ranging from 1.94–2.22 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 7-coordinate geometry to two equivalent Na1+, four Cu1+, and one C1- atom. The C–C bond length is 1.30 Å. In the second C1- site, C1- is bonded in a distorted pentagonal planar geometry to one Na1+, three Cu1+, and one C1- atom. The C–C bond length is 1.29 Å. In the third C1- site, C1- is bonded in a 7-coordinate geometry to two equivalent Na1+, four Cu1+, and one C1- atom.},
doi = {10.17188/1262888},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}