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Title: Materials Data on Ca2CuN2 by Materials Project

Abstract

Ca2CuN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.87–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cu2+ atom to form a mixture of corner and edge-sharing NCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°.

Publication Date:
Other Number(s):
mvc-13711
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; Ca2CuN2; Ca-Cu-N
OSTI Identifier:
1318959
DOI:
https://doi.org/10.17188/1318959

Citation Formats

The Materials Project. Materials Data on Ca2CuN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318959.
The Materials Project. Materials Data on Ca2CuN2 by Materials Project. United States. doi:https://doi.org/10.17188/1318959
The Materials Project. 2020. "Materials Data on Ca2CuN2 by Materials Project". United States. doi:https://doi.org/10.17188/1318959. https://www.osti.gov/servlets/purl/1318959. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1318959,
title = {Materials Data on Ca2CuN2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2CuN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.87–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cu2+ atom to form a mixture of corner and edge-sharing NCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°.},
doi = {10.17188/1318959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}