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Title: Materials Data on K2I3NO12 by Materials Project

Abstract

K2NO12I3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.84–3.06 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the fifth Omore » site, O is bonded in a distorted single-bond geometry to two K and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one N atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.63 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to four O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204607
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2I3NO12; I-K-N-O
OSTI Identifier:
1679197
DOI:
https://doi.org/10.17188/1679197

Citation Formats

The Materials Project. Materials Data on K2I3NO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679197.
The Materials Project. Materials Data on K2I3NO12 by Materials Project. United States. doi:https://doi.org/10.17188/1679197
The Materials Project. 2020. "Materials Data on K2I3NO12 by Materials Project". United States. doi:https://doi.org/10.17188/1679197. https://www.osti.gov/servlets/purl/1679197. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1679197,
title = {Materials Data on K2I3NO12 by Materials Project},
author = {The Materials Project},
abstractNote = {K2NO12I3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.84–3.06 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one N atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.63 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to four O atoms.},
doi = {10.17188/1679197},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}