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Title: Materials Data on Mo2N3O4F5 by Materials Project

Abstract

(Mo2O4F5)2(N2)3 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of twelve ammonia molecules and two Mo2O4F5 clusters. In each Mo2O4F5 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. There are two shorter (1.90 Å) and one longer (2.19 Å) Mo–F bond lengths. In the second Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. There are two shorter (1.90 Å) and one longer (2.18 Å) Mo–F bond lengths. There are three 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 water-like geometry to two Mo6+ atoms. In the third O2- site, O2- is bondedmore » in a single-bond geometry to one Mo6+ atom. There are three 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 single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Mo6+ atoms.« less

Publication Date:
Other Number(s):
mp-1196295
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mo2N3O4F5; F-Mo-N-O
OSTI Identifier:
1744015
DOI:
https://doi.org/10.17188/1744015

Citation Formats

The Materials Project. Materials Data on Mo2N3O4F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744015.
The Materials Project. Materials Data on Mo2N3O4F5 by Materials Project. United States. doi:https://doi.org/10.17188/1744015
The Materials Project. 2020. "Materials Data on Mo2N3O4F5 by Materials Project". United States. doi:https://doi.org/10.17188/1744015. https://www.osti.gov/servlets/purl/1744015. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744015,
title = {Materials Data on Mo2N3O4F5 by Materials Project},
author = {The Materials Project},
abstractNote = {(Mo2O4F5)2(N2)3 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of twelve ammonia molecules and two Mo2O4F5 clusters. In each Mo2O4F5 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. There are two shorter (1.90 Å) and one longer (2.19 Å) Mo–F bond lengths. In the second Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. There are two shorter (1.90 Å) and one longer (2.18 Å) Mo–F bond lengths. There are three 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 water-like geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are three 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 single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Mo6+ atoms.},
doi = {10.17188/1744015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}