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Title: Materials Data on MgTiF4 by Materials Project

Abstract

MgTiF4 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.16–2.22 Å. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.15–2.22 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.22–2.24 Å. In the second Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.22–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the second F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra.more » In the third F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the fourth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the fifth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the sixth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the seventh F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the eighth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mvc-14177
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; MgTiF4; F-Mg-Ti
OSTI Identifier:
1319059
DOI:
https://doi.org/10.17188/1319059

Citation Formats

The Materials Project. Materials Data on MgTiF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319059.
The Materials Project. Materials Data on MgTiF4 by Materials Project. United States. doi:https://doi.org/10.17188/1319059
The Materials Project. 2020. "Materials Data on MgTiF4 by Materials Project". United States. doi:https://doi.org/10.17188/1319059. https://www.osti.gov/servlets/purl/1319059. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1319059,
title = {Materials Data on MgTiF4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTiF4 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.16–2.22 Å. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.15–2.22 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.22–2.24 Å. In the second Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.22–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the second F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the third F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the fourth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the fifth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the sixth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the seventh F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the eighth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra.},
doi = {10.17188/1319059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}