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Title: Materials Data on KCdC3(NO)3 by Materials Project

Abstract

KCdC3(NO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to three N3- and five O2- atoms. There are two shorter (2.89 Å) and one longer (3.33 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.78–2.99 Å. Cd2+ is bonded to six N3- atoms to form edge-sharing CdN6 octahedra. There are a spread of Cd–N bond distances ranging from 2.27–2.54 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.22 Å. The C–O bond length is 1.20 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry tomore » two equivalent K1+, one Cd2+, and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-17799
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; KCdC3(NO)3; C-Cd-K-N-O
OSTI Identifier:
1192697
DOI:
https://doi.org/10.17188/1192697

Citation Formats

The Materials Project. Materials Data on KCdC3(NO)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192697.
The Materials Project. Materials Data on KCdC3(NO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1192697
The Materials Project. 2020. "Materials Data on KCdC3(NO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1192697. https://www.osti.gov/servlets/purl/1192697. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1192697,
title = {Materials Data on KCdC3(NO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCdC3(NO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to three N3- and five O2- atoms. There are two shorter (2.89 Å) and one longer (3.33 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.78–2.99 Å. Cd2+ is bonded to six N3- atoms to form edge-sharing CdN6 octahedra. There are a spread of Cd–N bond distances ranging from 2.27–2.54 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.22 Å. The C–O bond length is 1.20 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cd2+, and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom.},
doi = {10.17188/1192697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}