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Title: Materials Data on Ca4ThF12 by Materials Project

Abstract

Ca4ThF12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.30–2.83 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 2.31–2.55 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 2.32–2.54 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 2.30–2.69 Å. Th4+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.63 Å. There are twelve 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 mixturemore » 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 to three equivalent Ca2+ and one Th4+ atom to form a mixture of distorted corner and edge-sharing FCa3Th tetrahedra. 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 in a 2-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eighth 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 ninth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Th4+ atom.« less

Publication Date:
Other Number(s):
mp-676893
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; Ca4ThF12; Ca-F-Th
OSTI Identifier:
1283199
DOI:
https://doi.org/10.17188/1283199

Citation Formats

The Materials Project. Materials Data on Ca4ThF12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283199.
The Materials Project. Materials Data on Ca4ThF12 by Materials Project. United States. doi:https://doi.org/10.17188/1283199
The Materials Project. 2020. "Materials Data on Ca4ThF12 by Materials Project". United States. doi:https://doi.org/10.17188/1283199. https://www.osti.gov/servlets/purl/1283199. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283199,
title = {Materials Data on Ca4ThF12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4ThF12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.30–2.83 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 2.31–2.55 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 2.32–2.54 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 2.30–2.69 Å. Th4+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.63 Å. There are twelve 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 to three equivalent Ca2+ and one Th4+ atom to form a mixture of distorted corner and edge-sharing FCa3Th tetrahedra. 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 in a 2-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eighth 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 ninth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Th4+ atom.},
doi = {10.17188/1283199},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}