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Title: Materials Data on Ca5ThF14 by Materials Project

Abstract

Ca5ThF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.37–2.46 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 2.24–2.48 Å. In the third 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 2.33–2.46 Å. In the fourth 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 2.33–2.46 Å. In the fifth 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 2.22–2.52 Å. Th4+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Th–F bond distances ranging from 2.36–2.70 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to fourmore » Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the third F1- site, F1- is bonded to three equivalent Ca2+ and one Th4+ atom to form distorted FCa3Th tetrahedra that share corners with thirteen FCa3Th tetrahedra and edges with three equivalent FCa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fifth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with thirteen FCa4 tetrahedra and edges with six FCa3Th tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the ninth 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 FCa3Th tetrahedra. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the twelfth F1- site, F1- is bonded to three equivalent Ca2+ and one Th4+ atom to form distorted FCa3Th tetrahedra that share corners with ten FCa3Th tetrahedra and edges with three equivalent FCa4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.« less

Publication Date:
Other Number(s):
mp-675846
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; Ca5ThF14; Ca-F-Th
OSTI Identifier:
1282866
DOI:
https://doi.org/10.17188/1282866

Citation Formats

The Materials Project. Materials Data on Ca5ThF14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282866.
The Materials Project. Materials Data on Ca5ThF14 by Materials Project. United States. doi:https://doi.org/10.17188/1282866
The Materials Project. 2020. "Materials Data on Ca5ThF14 by Materials Project". United States. doi:https://doi.org/10.17188/1282866. https://www.osti.gov/servlets/purl/1282866. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1282866,
title = {Materials Data on Ca5ThF14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5ThF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.37–2.46 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 2.24–2.48 Å. In the third 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 2.33–2.46 Å. In the fourth 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 2.33–2.46 Å. In the fifth 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 2.22–2.52 Å. Th4+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Th–F bond distances ranging from 2.36–2.70 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the third F1- site, F1- is bonded to three equivalent Ca2+ and one Th4+ atom to form distorted FCa3Th tetrahedra that share corners with thirteen FCa3Th tetrahedra and edges with three equivalent FCa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fifth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with thirteen FCa4 tetrahedra and edges with six FCa3Th tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the ninth 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 FCa3Th tetrahedra. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the twelfth F1- site, F1- is bonded to three equivalent Ca2+ and one Th4+ atom to form distorted FCa3Th tetrahedra that share corners with ten FCa3Th tetrahedra and edges with three equivalent FCa4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1282866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}