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Title: Materials Data on K2C7N4O by Materials Project

Abstract

K2C5N4O(C)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four methane molecules and one K2C5N4O sheet oriented in the (0, 1, 0) direction. In the K2C5N4O sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N3- and one O2- atom to form distorted edge-sharing KN6O pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.80–3.07 Å. The K–O bond length is 3.06 Å. In the second K1+ site, K1+ is bonded to five N3- and two equivalent O2- atoms to form distorted KN5O2 pentagonal bipyramids that share edges with four KN6O pentagonal bipyramids and faces with two equivalent KN5O2 pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.89–3.19 Å. There are one shorter (2.89 Å) and one longer (2.94 Å) K–O bond lengths. There are five inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.71+more » site, C+1.71+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the fourth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the second N3- site, N3- is bonded to three equivalent K1+ and one C+1.71+ atom to form a mixture of distorted edge and corner-sharing NK3C trigonal pyramids. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C+1.71+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C+1.71+ atom. O2- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212134
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; K2C7N4O; C-K-N-O
OSTI Identifier:
1681281
DOI:
https://doi.org/10.17188/1681281

Citation Formats

The Materials Project. Materials Data on K2C7N4O by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681281.
The Materials Project. Materials Data on K2C7N4O by Materials Project. United States. doi:https://doi.org/10.17188/1681281
The Materials Project. 2019. "Materials Data on K2C7N4O by Materials Project". United States. doi:https://doi.org/10.17188/1681281. https://www.osti.gov/servlets/purl/1681281. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1681281,
title = {Materials Data on K2C7N4O by Materials Project},
author = {The Materials Project},
abstractNote = {K2C5N4O(C)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four methane molecules and one K2C5N4O sheet oriented in the (0, 1, 0) direction. In the K2C5N4O sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N3- and one O2- atom to form distorted edge-sharing KN6O pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.80–3.07 Å. The K–O bond length is 3.06 Å. In the second K1+ site, K1+ is bonded to five N3- and two equivalent O2- atoms to form distorted KN5O2 pentagonal bipyramids that share edges with four KN6O pentagonal bipyramids and faces with two equivalent KN5O2 pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.89–3.19 Å. There are one shorter (2.89 Å) and one longer (2.94 Å) K–O bond lengths. There are five inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the fourth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the second N3- site, N3- is bonded to three equivalent K1+ and one C+1.71+ atom to form a mixture of distorted edge and corner-sharing NK3C trigonal pyramids. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C+1.71+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C+1.71+ atom. O2- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom.},
doi = {10.17188/1681281},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}