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Title: Materials Data on TlB5O12 by Materials Project

Abstract

TlB5O12 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four TlB5O12 ribbons oriented in the (1, 0, 0) direction. Tl is bonded in a 2-coordinate geometry to three O atoms. There are two shorter (2.06 Å) and one longer (2.54 Å) Tl–O bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second 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 1.35–1.43 Å. In the third 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 1.36–1.40 Å. 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 1.35–1.42 Å. In the fifth 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 1.33–1.46 Å.more » There are twelve 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 single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a single-bond geometry to one Tl atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a water-like geometry to one Tl and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one B atom. In the tenth O site, O is bonded in a water-like geometry to one Tl and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one B and one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199547
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; TlB5O12; B-O-Tl
OSTI Identifier:
1738719
DOI:
https://doi.org/10.17188/1738719

Citation Formats

The Materials Project. Materials Data on TlB5O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738719.
The Materials Project. Materials Data on TlB5O12 by Materials Project. United States. doi:https://doi.org/10.17188/1738719
The Materials Project. 2020. "Materials Data on TlB5O12 by Materials Project". United States. doi:https://doi.org/10.17188/1738719. https://www.osti.gov/servlets/purl/1738719. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738719,
title = {Materials Data on TlB5O12 by Materials Project},
author = {The Materials Project},
abstractNote = {TlB5O12 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four TlB5O12 ribbons oriented in the (1, 0, 0) direction. Tl is bonded in a 2-coordinate geometry to three O atoms. There are two shorter (2.06 Å) and one longer (2.54 Å) Tl–O bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second 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 1.35–1.43 Å. In the third 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 1.36–1.40 Å. 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 1.35–1.42 Å. In the fifth 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 1.33–1.46 Å. There are twelve 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 single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a single-bond geometry to one Tl atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a water-like geometry to one Tl and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one B atom. In the tenth O site, O is bonded in a water-like geometry to one Tl and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one B and one O atom.},
doi = {10.17188/1738719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}