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Title: Materials Data on Ca2LaF7 by Materials Project

Abstract

Ca2LaF7 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 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.35–2.81 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 2.26–2.51 Å. La3+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of La–F bond distances ranging from 2.32–2.69 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with twelve FCa4 tetrahedra and edges with six FCa3La tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent La3+ atoms. In the third F1- site, F1- is bonded to three equivalent Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing FCa3La tetrahedra. In the fourth F1- site, F1- is bonded to three equivalent Ca2+ and one La3+ atom to form a mixturemore » of corner and edge-sharing FCa3La tetrahedra. In the fifth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with twelve FCa3La tetrahedra and edges with six FCa4 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent La3+ atoms.« less

Publication Date:
Other Number(s):
mp-676459
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; Ca2LaF7; Ca-F-La
OSTI Identifier:
1283063
DOI:
https://doi.org/10.17188/1283063

Citation Formats

The Materials Project. Materials Data on Ca2LaF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283063.
The Materials Project. Materials Data on Ca2LaF7 by Materials Project. United States. doi:https://doi.org/10.17188/1283063
The Materials Project. 2020. "Materials Data on Ca2LaF7 by Materials Project". United States. doi:https://doi.org/10.17188/1283063. https://www.osti.gov/servlets/purl/1283063. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1283063,
title = {Materials Data on Ca2LaF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2LaF7 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 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.35–2.81 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 2.26–2.51 Å. La3+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of La–F bond distances ranging from 2.32–2.69 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with twelve FCa4 tetrahedra and edges with six FCa3La tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent La3+ atoms. In the third F1- site, F1- is bonded to three equivalent Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing FCa3La tetrahedra. In the fourth F1- site, F1- is bonded to three equivalent Ca2+ and one La3+ atom to form a mixture of corner and edge-sharing FCa3La tetrahedra. In the fifth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with twelve FCa3La tetrahedra and edges with six FCa4 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent La3+ atoms.},
doi = {10.17188/1283063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}