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Title: Materials Data on Ca2NdF7 by Materials Project

Abstract

Ca2NdF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 2.37–2.44 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.46 Å. In the third 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 2.32–2.44 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.46 Å. In the fifth 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 2.37–2.51 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.46 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site,more » Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.26–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.29–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.28–2.72 Å. There are twenty-one inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the third F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the sixth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the seventh F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the ninth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Nd3+ atoms. In the eleventh F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the seventeenth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with ten FCa4 tetrahedra and edges with three equivalent FCa3Nd tetrahedra. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the nineteenth F1- site, F1- is bonded to three equivalent Ca2+ and one Nd3+ atom to form a mixture of corner and edge-sharing FCa3Nd tetrahedra. In the twentieth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the twenty-first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675896
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; Ca2NdF7; Ca-F-Nd
OSTI Identifier:
1282879
DOI:
https://doi.org/10.17188/1282879

Citation Formats

The Materials Project. Materials Data on Ca2NdF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282879.
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The Materials Project. Materials Data on Ca2NdF7 by Materials Project. United States. doi:https://doi.org/10.17188/1282879
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The Materials Project. 2020. "Materials Data on Ca2NdF7 by Materials Project". United States. doi:https://doi.org/10.17188/1282879. https://www.osti.gov/servlets/purl/1282879. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1282879,
title = {Materials Data on Ca2NdF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2NdF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 2.37–2.44 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.46 Å. In the third 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 2.32–2.44 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.46 Å. In the fifth 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 2.37–2.51 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.46 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.26–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.29–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.28–2.72 Å. There are twenty-one inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the third F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the sixth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the seventh F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the ninth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Nd3+ atoms. In the eleventh F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the seventeenth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with ten FCa4 tetrahedra and edges with three equivalent FCa3Nd tetrahedra. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the nineteenth F1- site, F1- is bonded to three equivalent Ca2+ and one Nd3+ atom to form a mixture of corner and edge-sharing FCa3Nd tetrahedra. In the twentieth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the twenty-first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1282879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1282879
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