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Title: Materials Data on TlB2O5 by Materials Project

Abstract

(Tl(BO2)2)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Tl(BO2)2 framework. In the Tl(BO2)2 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.07–2.78 Å. In the second Tl site, Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.74 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three Omore » atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a 2-coordinate geometry to two Tl and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Tl and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Tl and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Tl and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms.« less

Publication Date:
Other Number(s):
mp-1179220
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; TlB2O5; B-O-Tl
OSTI Identifier:
1729513
DOI:
https://doi.org/10.17188/1729513

Citation Formats

The Materials Project. Materials Data on TlB2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729513.
The Materials Project. Materials Data on TlB2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1729513
The Materials Project. 2020. "Materials Data on TlB2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1729513. https://www.osti.gov/servlets/purl/1729513. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729513,
title = {Materials Data on TlB2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {(Tl(BO2)2)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Tl(BO2)2 framework. In the Tl(BO2)2 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.07–2.78 Å. In the second Tl site, Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.74 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a 2-coordinate geometry to two Tl and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Tl and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Tl and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Tl and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms.},
doi = {10.17188/1729513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}