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Title: Materials Data on K4MoC5N6O by Materials Project

Abstract

K4MoC5N6O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N3- and two equivalent O2- atoms to form distorted KN6O2 hexagonal bipyramids that share corners with two equivalent KN5O octahedra, edges with three equivalent KN6O2 hexagonal bipyramids, and edges with two equivalent KN5O octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of K–N bond distances ranging from 2.89–3.29 Å. There are one shorter (3.09 Å) and one longer (3.12 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing KN5O octahedra. There are a spread of K–N bond distances ranging from 2.75–3.14 Å. The K–O bond length is 3.06 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.24 Å.more » There are one shorter (3.05 Å) and one longer (3.08 Å) K–O bond lengths. Mo6+ is bonded in a single-bond geometry to one N3- atom. The Mo–N bond length is 1.83 Å. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to four K1+, one Mo6+, and one O2- atom. The N–O bond length is 1.26 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded to three K1+ and one C2+ atom to form distorted corner-sharing NK3C tetrahedra. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. O2- is bonded in a distorted single-bond geometry to five K1+ and one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-705070
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; K4MoC5N6O; C-K-Mo-N-O
OSTI Identifier:
1285834
DOI:
https://doi.org/10.17188/1285834

Citation Formats

The Materials Project. Materials Data on K4MoC5N6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285834.
The Materials Project. Materials Data on K4MoC5N6O by Materials Project. United States. doi:https://doi.org/10.17188/1285834
The Materials Project. 2020. "Materials Data on K4MoC5N6O by Materials Project". United States. doi:https://doi.org/10.17188/1285834. https://www.osti.gov/servlets/purl/1285834. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285834,
title = {Materials Data on K4MoC5N6O by Materials Project},
author = {The Materials Project},
abstractNote = {K4MoC5N6O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N3- and two equivalent O2- atoms to form distorted KN6O2 hexagonal bipyramids that share corners with two equivalent KN5O octahedra, edges with three equivalent KN6O2 hexagonal bipyramids, and edges with two equivalent KN5O octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of K–N bond distances ranging from 2.89–3.29 Å. There are one shorter (3.09 Å) and one longer (3.12 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing KN5O octahedra. There are a spread of K–N bond distances ranging from 2.75–3.14 Å. The K–O bond length is 3.06 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.24 Å. There are one shorter (3.05 Å) and one longer (3.08 Å) K–O bond lengths. Mo6+ is bonded in a single-bond geometry to one N3- atom. The Mo–N bond length is 1.83 Å. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to four K1+, one Mo6+, and one O2- atom. The N–O bond length is 1.26 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded to three K1+ and one C2+ atom to form distorted corner-sharing NK3C tetrahedra. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. O2- is bonded in a distorted single-bond geometry to five K1+ and one N3- atom.},
doi = {10.17188/1285834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}