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

Title: Materials Data on ThTl3F7 by Materials Project

Abstract

ThTl3F7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.28–2.55 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.43–2.86 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.13 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.14 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.14 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.14 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Th4+ andmore » two Tl1+ atoms to form distorted FTh2Tl2 tetrahedra that share corners with four FTl6 octahedra, corners with two equivalent FTh2Tl2 tetrahedra, an edgeedge with one FTl6 octahedra, and an edgeedge with one FTh2Tl2 tetrahedra. The corner-sharing octahedra tilt angles range from 12–61°. In the second F1- site, F1- is bonded to six Tl1+ atoms to form FTl6 octahedra that share corners with four equivalent FTh2Tl2 tetrahedra, edges with two equivalent FTl6 octahedra, edges with two equivalent FTh2Tl2 tetrahedra, and faces with two equivalent FTl6 octahedra. In the third F1- site, F1- is bonded to six Tl1+ atoms to form distorted FTl6 octahedra that share corners with four equivalent FTh2Tl2 tetrahedra and faces with two equivalent FTl6 octahedra. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Th4+ and three Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Th4+ and three Tl1+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ and two Tl1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Th4+ and three Tl1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29030
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; ThTl3F7; F-Th-Tl
OSTI Identifier:
1203075
DOI:
https://doi.org/10.17188/1203075

Citation Formats

The Materials Project. Materials Data on ThTl3F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203075.
The Materials Project. Materials Data on ThTl3F7 by Materials Project. United States. doi:https://doi.org/10.17188/1203075
The Materials Project. 2020. "Materials Data on ThTl3F7 by Materials Project". United States. doi:https://doi.org/10.17188/1203075. https://www.osti.gov/servlets/purl/1203075. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203075,
title = {Materials Data on ThTl3F7 by Materials Project},
author = {The Materials Project},
abstractNote = {ThTl3F7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.28–2.55 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.43–2.86 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.13 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.14 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.14 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.14 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Th4+ and two Tl1+ atoms to form distorted FTh2Tl2 tetrahedra that share corners with four FTl6 octahedra, corners with two equivalent FTh2Tl2 tetrahedra, an edgeedge with one FTl6 octahedra, and an edgeedge with one FTh2Tl2 tetrahedra. The corner-sharing octahedra tilt angles range from 12–61°. In the second F1- site, F1- is bonded to six Tl1+ atoms to form FTl6 octahedra that share corners with four equivalent FTh2Tl2 tetrahedra, edges with two equivalent FTl6 octahedra, edges with two equivalent FTh2Tl2 tetrahedra, and faces with two equivalent FTl6 octahedra. In the third F1- site, F1- is bonded to six Tl1+ atoms to form distorted FTl6 octahedra that share corners with four equivalent FTh2Tl2 tetrahedra and faces with two equivalent FTl6 octahedra. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Th4+ and three Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Th4+ and three Tl1+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ and two Tl1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Th4+ and three Tl1+ atoms.},
doi = {10.17188/1203075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}