U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2Mo2H12C4N(OF3)3 by Materials Project
Abstract
K2Mo2(OF3)3N(CH3)4 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of four tetramethylammonium molecules and two K2Mo2(OF3)3 sheets oriented in the (0, 1, 0) direction. In each K2Mo2(OF3)3 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.81–3.11 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.90 Å. There are a spread of K–F bond distances ranging from 2.74–3.07 Å. Mo6+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing MoOF5 octahedra. The corner-sharing octahedral tilt angles are 10°. The Mo–O bond length is 1.71 Å. There are a spread of Mo–F bond distances ranging from 1.97–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two equivalent F1- atoms. Bothmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-744190
- 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; K2Mo2H12C4N(OF3)3; C-F-H-K-Mo-N-O
- OSTI Identifier:
- 1288197
- DOI:
- https://doi.org/10.17188/1288197
Citation Formats
The Materials Project. Materials Data on K2Mo2H12C4N(OF3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288197.
The Materials Project. Materials Data on K2Mo2H12C4N(OF3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1288197
The Materials Project. 2020.
"Materials Data on K2Mo2H12C4N(OF3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1288197. https://www.osti.gov/servlets/purl/1288197. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1288197,
title = {Materials Data on K2Mo2H12C4N(OF3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Mo2(OF3)3N(CH3)4 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of four tetramethylammonium molecules and two K2Mo2(OF3)3 sheets oriented in the (0, 1, 0) direction. In each K2Mo2(OF3)3 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.81–3.11 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.90 Å. There are a spread of K–F bond distances ranging from 2.74–3.07 Å. Mo6+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing MoOF5 octahedra. The corner-sharing octahedral tilt angles are 10°. The Mo–O bond length is 1.71 Å. There are a spread of Mo–F bond distances ranging from 1.97–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two equivalent F1- atoms. Both O–F bond lengths are 2.84 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Mo6+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Mo6+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two K1+ and two equivalent Mo6+ atoms.},
doi = {10.17188/1288197},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}