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Title: Materials Data on Ba4Mo2O6F13 by Materials Project

Abstract

Ba4Mo2O6F13 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to three O and seven F atoms. There are two shorter (2.94 Å) and one longer (3.01 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.73–2.92 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.65 Å) and one longer (2.87 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.68–2.85 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to two O and nine F atoms. There are one shorter (3.06 Å) and one longer (3.20 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.73–2.96 Å. Mo is bonded to three O and three F atoms to form distorted corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.72–1.91 Å. There are a spread of Mo–F bond distances ranging from 2.02–2.25 Å.more » There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and two equivalent Mo atoms. In the third O site, O is bonded in an L-shaped geometry to two Ba atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one Mo atom. There are eight inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Mo atom. In the third F site, F is bonded to three Ba and one Mo atom to form FBa3Mo tetrahedra that share corners with three equivalent FBa4 tetrahedra and an edgeedge with one FBa3Mo tetrahedra. In the fourth F site, F is bonded in a water-like geometry to two Ba atoms. In the fifth F site, F is bonded to four Ba atoms to form corner-sharing FBa4 tetrahedra. In the sixth F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the seventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Mo atom. In the eighth F site, F is bonded in a water-like geometry to two Ba atoms.« less

Publication Date:
Other Number(s):
mp-1202067
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; Ba4Mo2O6F13; Ba-F-Mo-O
OSTI Identifier:
1651466
DOI:
https://doi.org/10.17188/1651466

Citation Formats

The Materials Project. Materials Data on Ba4Mo2O6F13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651466.
The Materials Project. Materials Data on Ba4Mo2O6F13 by Materials Project. United States. doi:https://doi.org/10.17188/1651466
The Materials Project. 2020. "Materials Data on Ba4Mo2O6F13 by Materials Project". United States. doi:https://doi.org/10.17188/1651466. https://www.osti.gov/servlets/purl/1651466. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1651466,
title = {Materials Data on Ba4Mo2O6F13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Mo2O6F13 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to three O and seven F atoms. There are two shorter (2.94 Å) and one longer (3.01 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.73–2.92 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.65 Å) and one longer (2.87 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.68–2.85 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to two O and nine F atoms. There are one shorter (3.06 Å) and one longer (3.20 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.73–2.96 Å. Mo is bonded to three O and three F atoms to form distorted corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.72–1.91 Å. There are a spread of Mo–F bond distances ranging from 2.02–2.25 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and two equivalent Mo atoms. In the third O site, O is bonded in an L-shaped geometry to two Ba atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one Mo atom. There are eight inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Mo atom. In the third F site, F is bonded to three Ba and one Mo atom to form FBa3Mo tetrahedra that share corners with three equivalent FBa4 tetrahedra and an edgeedge with one FBa3Mo tetrahedra. In the fourth F site, F is bonded in a water-like geometry to two Ba atoms. In the fifth F site, F is bonded to four Ba atoms to form corner-sharing FBa4 tetrahedra. In the sixth F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the seventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Mo atom. In the eighth F site, F is bonded in a water-like geometry to two Ba atoms.},
doi = {10.17188/1651466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}