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Title: Materials Data on Tc4Br7O by Materials Project

Abstract

Tc4OBr7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Tc4OBr7 clusters. there are four inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.55–2.80 Å. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.58 Å. In the third Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Tc–Br bond lengths. In the fourth Tc+2.25+ site, Tc+2.25+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.90 Å. O2- is bonded in a distorted single-bond geometry to one Br1- atom. The O–Br bond length is 1.74 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Tc+2.25+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to one Tc+2.25+ and one O2- atom.more » In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tc+2.25+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms.« less

Publication Date:
Other Number(s):
mp-1179410
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; Tc4Br7O; Br-O-Tc
OSTI Identifier:
1745014
DOI:
https://doi.org/10.17188/1745014

Citation Formats

The Materials Project. Materials Data on Tc4Br7O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745014.
The Materials Project. Materials Data on Tc4Br7O by Materials Project. United States. doi:https://doi.org/10.17188/1745014
The Materials Project. 2020. "Materials Data on Tc4Br7O by Materials Project". United States. doi:https://doi.org/10.17188/1745014. https://www.osti.gov/servlets/purl/1745014. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745014,
title = {Materials Data on Tc4Br7O by Materials Project},
author = {The Materials Project},
abstractNote = {Tc4OBr7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Tc4OBr7 clusters. there are four inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.55–2.80 Å. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.58 Å. In the third Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Tc–Br bond lengths. In the fourth Tc+2.25+ site, Tc+2.25+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.90 Å. O2- is bonded in a distorted single-bond geometry to one Br1- atom. The O–Br bond length is 1.74 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Tc+2.25+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to one Tc+2.25+ and one O2- atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tc+2.25+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms.},
doi = {10.17188/1745014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}