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Title: Materials Data on K3Mo3C3(Se2N)2 by Materials Project

Abstract

K3Mo3C3(NSe2)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to two equivalent C+1.33-, one N3-, and four equivalent Se2- atoms. Both K–C bond lengths are 3.08 Å. The K–N bond length is 2.92 Å. There are two shorter (3.43 Å) and two longer (3.45 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent N3- atoms. All K–N bond lengths are 2.97 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to one C+1.33- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.22 Å. All Mo–Se bond lengths are 2.61 Å. In the second Mo5+ site, Mo5+ is bonded to one C+1.33- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.17 Å. There are two shorter (2.59 Å) and two longer (2.60 Å) Mo–Se bond lengths. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 2-coordinate geometry to four equivalent K1+,more » one Mo5+, and one C+1.33- atom. The C–C bond length is 1.26 Å. In the second C+1.33- site, C+1.33- is bonded in a distorted single-bond geometry to one Mo5+ and one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.33- atom. Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1211951
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; K3Mo3C3(Se2N)2; C-K-Mo-N-Se
OSTI Identifier:
1717232
DOI:
https://doi.org/10.17188/1717232

Citation Formats

The Materials Project. Materials Data on K3Mo3C3(Se2N)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717232.
The Materials Project. Materials Data on K3Mo3C3(Se2N)2 by Materials Project. United States. doi:https://doi.org/10.17188/1717232
The Materials Project. 2020. "Materials Data on K3Mo3C3(Se2N)2 by Materials Project". United States. doi:https://doi.org/10.17188/1717232. https://www.osti.gov/servlets/purl/1717232. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1717232,
title = {Materials Data on K3Mo3C3(Se2N)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Mo3C3(NSe2)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to two equivalent C+1.33-, one N3-, and four equivalent Se2- atoms. Both K–C bond lengths are 3.08 Å. The K–N bond length is 2.92 Å. There are two shorter (3.43 Å) and two longer (3.45 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent N3- atoms. All K–N bond lengths are 2.97 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to one C+1.33- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.22 Å. All Mo–Se bond lengths are 2.61 Å. In the second Mo5+ site, Mo5+ is bonded to one C+1.33- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.17 Å. There are two shorter (2.59 Å) and two longer (2.60 Å) Mo–Se bond lengths. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 2-coordinate geometry to four equivalent K1+, one Mo5+, and one C+1.33- atom. The C–C bond length is 1.26 Å. In the second C+1.33- site, C+1.33- is bonded in a distorted single-bond geometry to one Mo5+ and one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.33- atom. Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo5+ atoms.},
doi = {10.17188/1717232},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}