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Title: Materials Data on Bi3Te4(ClO2)5 by Materials Project

Abstract

Bi3Te4O10Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.45 Å. Both Bi–Cl bond lengths are 2.69 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.39 Å. Both Bi–Cl bond lengths are 3.20 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.18 Å. There are one shorter (3.14 Å) and two longer (3.24 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Bi3+ and two equivalent Te4+ atoms. In the secondmore » O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Te4+ and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Te4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Te4+ and two equivalent O2- atoms to form distorted edge-sharing ClTe4O2 octahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-1191023
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; Bi3Te4(ClO2)5; Bi-Cl-O-Te
OSTI Identifier:
1665714
DOI:
https://doi.org/10.17188/1665714

Citation Formats

The Materials Project. Materials Data on Bi3Te4(ClO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665714.
The Materials Project. Materials Data on Bi3Te4(ClO2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1665714
The Materials Project. 2020. "Materials Data on Bi3Te4(ClO2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1665714. https://www.osti.gov/servlets/purl/1665714. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1665714,
title = {Materials Data on Bi3Te4(ClO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi3Te4O10Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.45 Å. Both Bi–Cl bond lengths are 2.69 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.39 Å. Both Bi–Cl bond lengths are 3.20 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.18 Å. There are one shorter (3.14 Å) and two longer (3.24 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Bi3+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Te4+ and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Te4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Te4+ and two equivalent O2- atoms to form distorted edge-sharing ClTe4O2 octahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Bi3+ atom.},
doi = {10.17188/1665714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}