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Title: Materials Data on Tl4Si5O12 by Materials Project

Abstract

Tl4Si5O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.49–2.76 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.69 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- ismore » bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201442
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; Tl4Si5O12; O-Si-Tl
OSTI Identifier:
1715642
DOI:
https://doi.org/10.17188/1715642

Citation Formats

The Materials Project. Materials Data on Tl4Si5O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715642.
The Materials Project. Materials Data on Tl4Si5O12 by Materials Project. United States. doi:https://doi.org/10.17188/1715642
The Materials Project. 2020. "Materials Data on Tl4Si5O12 by Materials Project". United States. doi:https://doi.org/10.17188/1715642. https://www.osti.gov/servlets/purl/1715642. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1715642,
title = {Materials Data on Tl4Si5O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl4Si5O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.49–2.76 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.69 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Si4+ atom.},
doi = {10.17188/1715642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}