Materials Data on Na2MoC3SeN3 by Materials Project
Abstract
Na2MoC3N3Se crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N3- atoms to form distorted NaN6 octahedra that share corners with two equivalent NaSeN5 octahedra and edges with seven NaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–N bond distances ranging from 2.39–2.96 Å. In the second Na1+ site, Na1+ is bonded to five N3- and one Se2- atom to form a mixture of distorted edge and corner-sharing NaSeN5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–N bond distances ranging from 2.41–2.78 Å. The Na–Se bond length is 2.97 Å. Mo5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. There are one shorter (2.51 Å) and two longer (2.54 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 single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. Theremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-683943
- 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; Na2MoC3SeN3; C-Mo-N-Na-Se
- OSTI Identifier:
- 1283807
- DOI:
- https://doi.org/10.17188/1283807
Citation Formats
The Materials Project. Materials Data on Na2MoC3SeN3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283807.
The Materials Project. Materials Data on Na2MoC3SeN3 by Materials Project. United States. doi:https://doi.org/10.17188/1283807
The Materials Project. 2020.
"Materials Data on Na2MoC3SeN3 by Materials Project". United States. doi:https://doi.org/10.17188/1283807. https://www.osti.gov/servlets/purl/1283807. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283807,
title = {Materials Data on Na2MoC3SeN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2MoC3N3Se crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N3- atoms to form distorted NaN6 octahedra that share corners with two equivalent NaSeN5 octahedra and edges with seven NaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–N bond distances ranging from 2.39–2.96 Å. In the second Na1+ site, Na1+ is bonded to five N3- and one Se2- atom to form a mixture of distorted edge and corner-sharing NaSeN5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–N bond distances ranging from 2.41–2.78 Å. The Na–Se bond length is 2.97 Å. Mo5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. There are one shorter (2.51 Å) and two longer (2.54 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 single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Na1+ and one C+1.33+ atom to form a mixture of distorted edge and corner-sharing NNa3C trigonal pyramids. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one C+1.33+ atom. Se2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Mo5+ atoms.},
doi = {10.17188/1283807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}