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Title: Materials Data on K2MoO3F4 by Materials Project

Abstract

K2MoO3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.71–2.97 Å. There are a spread of K–F bond distances ranging from 2.64–2.83 Å. In the second K site, K is bonded in a 10-coordinate geometry to one O and seven F atoms. The K–O bond length is 2.98 Å. There are a spread of K–F bond distances ranging from 2.84–2.96 Å. Mo is bonded in a distorted octahedral geometry to two O and four F atoms. Both Mo–O bond lengths are 1.75 Å. There are a spread of Mo–F bond distances ranging from 1.97–2.10 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the third O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent Fmore » sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the second F site, F is bonded in a 1-coordinate geometry to two K and one Mo atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the fourth F site, F is bonded to three K and one Mo atom to form distorted corner-sharing FK3Mo tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1198169
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; K2MoO3F4; F-K-Mo-O
OSTI Identifier:
1689642
DOI:
https://doi.org/10.17188/1689642

Citation Formats

The Materials Project. Materials Data on K2MoO3F4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689642.
The Materials Project. Materials Data on K2MoO3F4 by Materials Project. United States. doi:https://doi.org/10.17188/1689642
The Materials Project. 2019. "Materials Data on K2MoO3F4 by Materials Project". United States. doi:https://doi.org/10.17188/1689642. https://www.osti.gov/servlets/purl/1689642. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1689642,
title = {Materials Data on K2MoO3F4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2MoO3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.71–2.97 Å. There are a spread of K–F bond distances ranging from 2.64–2.83 Å. In the second K site, K is bonded in a 10-coordinate geometry to one O and seven F atoms. The K–O bond length is 2.98 Å. There are a spread of K–F bond distances ranging from 2.84–2.96 Å. Mo is bonded in a distorted octahedral geometry to two O and four F atoms. Both Mo–O bond lengths are 1.75 Å. There are a spread of Mo–F bond distances ranging from 1.97–2.10 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the third O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the second F site, F is bonded in a 1-coordinate geometry to two K and one Mo atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the fourth F site, F is bonded to three K and one Mo atom to form distorted corner-sharing FK3Mo tetrahedra.},
doi = {10.17188/1689642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}