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Title: Materials Data on ZnMoF5 by Materials Project

Abstract

MoZnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MoZnF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mo–F bond distances ranging from 2.17–2.43 Å. In the second Mo3+ site, Mo3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Mo–F bond distances ranging from 1.76–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.54–2.63 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.55–2.60 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the third F1- site, F1- ismore » bonded in a distorted linear geometry to one Mo3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to one Mo3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Mo3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to one Mo3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to one Mo3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Mo3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Mo3+ and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-3081
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; ZnMoF5; F-Mo-Zn
OSTI Identifier:
1320439
DOI:
https://doi.org/10.17188/1320439

Citation Formats

The Materials Project. Materials Data on ZnMoF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320439.
The Materials Project. Materials Data on ZnMoF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320439
The Materials Project. 2020. "Materials Data on ZnMoF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320439. https://www.osti.gov/servlets/purl/1320439. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1320439,
title = {Materials Data on ZnMoF5 by Materials Project},
author = {The Materials Project},
abstractNote = {MoZnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MoZnF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mo–F bond distances ranging from 2.17–2.43 Å. In the second Mo3+ site, Mo3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Mo–F bond distances ranging from 1.76–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.54–2.63 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.55–2.60 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Mo3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to one Mo3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Mo3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to one Mo3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to one Mo3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Mo3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Mo3+ and one Zn2+ atom.},
doi = {10.17188/1320439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}