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Title: Materials Data on CaMnF4 by Materials Project

Abstract

CaMnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.63 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.63 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to twomore » Ca2+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded to two Ca2+ and two Mn2+ atoms to form distorted corner-sharing FCa2Mn2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the eighth F1- site, F1- is bonded to two Ca2+ and two Mn2+ atoms to form distorted corner-sharing FCa2Mn2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mvc-14349
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; CaMnF4; Ca-F-Mn
OSTI Identifier:
1319118
DOI:
https://doi.org/10.17188/1319118

Citation Formats

The Materials Project. Materials Data on CaMnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319118.
The Materials Project. Materials Data on CaMnF4 by Materials Project. United States. doi:https://doi.org/10.17188/1319118
The Materials Project. 2020. "Materials Data on CaMnF4 by Materials Project". United States. doi:https://doi.org/10.17188/1319118. https://www.osti.gov/servlets/purl/1319118. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1319118,
title = {Materials Data on CaMnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.63 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.63 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded to two Ca2+ and two Mn2+ atoms to form distorted corner-sharing FCa2Mn2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the eighth F1- site, F1- is bonded to two Ca2+ and two Mn2+ atoms to form distorted corner-sharing FCa2Mn2 tetrahedra.},
doi = {10.17188/1319118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}