skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mo5(O4F)3 by Materials Project

Abstract

Mo5(O4F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.80–2.07 Å. The Mo–F bond length is 2.20 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.82–2.01 Å. The Mo–F bond length is 2.13 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.08 Å. The Mo–F bond length is 2.19 Å. In the fourth Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form distorted corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.09 Å.more » The Mo–F bond length is 2.23 Å. In the fifth Mo+5.40+ site, Mo+5.40+ is bonded to four O2- and two F1- atoms to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mo–O bond distances ranging from 1.85–2.00 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mo–F bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms.« less

Publication Date:
Other Number(s):
mp-705844
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; Mo5(O4F)3; F-Mo-O
OSTI Identifier:
1286078
DOI:
https://doi.org/10.17188/1286078

Citation Formats

The Materials Project. Materials Data on Mo5(O4F)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286078.
The Materials Project. Materials Data on Mo5(O4F)3 by Materials Project. United States. doi:https://doi.org/10.17188/1286078
The Materials Project. 2020. "Materials Data on Mo5(O4F)3 by Materials Project". United States. doi:https://doi.org/10.17188/1286078. https://www.osti.gov/servlets/purl/1286078. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286078,
title = {Materials Data on Mo5(O4F)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo5(O4F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.80–2.07 Å. The Mo–F bond length is 2.20 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.82–2.01 Å. The Mo–F bond length is 2.13 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.08 Å. The Mo–F bond length is 2.19 Å. In the fourth Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form distorted corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.09 Å. The Mo–F bond length is 2.23 Å. In the fifth Mo+5.40+ site, Mo+5.40+ is bonded to four O2- and two F1- atoms to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mo–O bond distances ranging from 1.85–2.00 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mo–F bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms.},
doi = {10.17188/1286078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}