U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MoH12N3O3F5 by Materials Project
Abstract
MoO3F4N3H12F crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight MoO3F4 clusters and eight N3H12F clusters. In each MoO3F4 cluster, Mo6+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are a spread of Mo–O bond distances ranging from 1.72–1.97 Å. There are a spread of Mo–F bond distances ranging from 2.01–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one O2-, and one F1- atom. The O–O bond length is 1.45 Å. The O–F bond length is 2.49 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to 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 single-bond geometry to one Mo6+ atom.more »
- Publication Date:
- Other Number(s):
- mp-744776
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-H-Mo-N-O; MoH12N3O3F5; crystal structure
- OSTI Identifier:
- 1288327
- DOI:
- https://doi.org/10.17188/1288327
Citation Formats
Materials Data on MoH12N3O3F5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1288327.
Materials Data on MoH12N3O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1288327
2019.
"Materials Data on MoH12N3O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1288327. https://www.osti.gov/servlets/purl/1288327. Pub date:Sat Nov 16 04:00:00 UTC 2019
@article{osti_1288327,
title = {Materials Data on MoH12N3O3F5 by Materials Project},
abstractNote = {MoO3F4N3H12F crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight MoO3F4 clusters and eight N3H12F clusters. In each MoO3F4 cluster, Mo6+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are a spread of Mo–O bond distances ranging from 1.72–1.97 Å. There are a spread of Mo–F bond distances ranging from 2.01–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one O2-, and one F1- atom. The O–O bond length is 1.45 Å. The O–F bond length is 2.49 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to 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 single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Mo6+ atom. In each N3H12F cluster, there are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N+2.33- site, N+2.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the third N+2.33- site, N+2.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+2.33- and one F1- atom. The H–F bond length is 1.60 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+2.33- and one F1- atom. The H–F bond length is 1.58 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one F1- atom. The H–F bond length is 1.68 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. F1- is bonded in a 2-coordinate geometry to three H1+ atoms.},
doi = {10.17188/1288327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}