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Title: Materials Data on K2NClO3 by Materials Project

Abstract

K2NO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent ClNO3 tetrahedra and faces with two equivalent KO6 pentagonal pyramids. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.20 Å. N5+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.55 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.54 Å. Cl1- is bonded to one N5+ and three O2- atoms to form ClNO3 tetrahedra that share corners with six equivalent KO6 pentagonal pyramids.

Publication Date:
Other Number(s):
mp-559513
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; K2NClO3; Cl-K-N-O
OSTI Identifier:
1270894
DOI:
https://doi.org/10.17188/1270894

Citation Formats

The Materials Project. Materials Data on K2NClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270894.
The Materials Project. Materials Data on K2NClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1270894
The Materials Project. 2020. "Materials Data on K2NClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1270894. https://www.osti.gov/servlets/purl/1270894. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1270894,
title = {Materials Data on K2NClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2NO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent ClNO3 tetrahedra and faces with two equivalent KO6 pentagonal pyramids. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.20 Å. N5+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.55 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.54 Å. Cl1- is bonded to one N5+ and three O2- atoms to form ClNO3 tetrahedra that share corners with six equivalent KO6 pentagonal pyramids.},
doi = {10.17188/1270894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}