Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

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.
Copy to clipboard
The Materials Project. Materials Data on Ca2NdF7 by Materials Project. United States. doi:https://doi.org/10.17188/1282879
Copy to clipboard
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
Copy to clipboard
@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 = {2020},
month = {5}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1282879
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: