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Title: Materials Data on Bi4Cl2O5 by Materials Project

Abstract

Bi4O5Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.73 Å. Both Bi–Cl bond lengths are 3.15 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. Both Bi–Cl bond lengths are 3.07 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.34 Å. There are two shorter (3.19 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.94 Å. Both Bi–Cl bond lengths are 3.22 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms.more » There are a spread of Bi–O bond distances ranging from 2.30–2.73 Å. Both Bi–Cl bond lengths are 3.08 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.33 Å. There are two shorter (3.13 Å) and two longer (3.18 Å) Bi–Cl bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.85 Å. In the eighth 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 2.19–2.45 Å. Both Bi–Cl bond lengths are 3.18 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. Both Bi–Cl bond lengths are 3.23 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.33 Å. There are two shorter (3.09 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Bi–O bond lengths. There are two shorter (3.25 Å) and two longer (3.34 Å) Bi–Cl bond lengths. In the twelfth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.85 Å. Both Bi–Cl bond lengths are 3.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-651836
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; Bi4Cl2O5; Bi-Cl-O
OSTI Identifier:
1281104
DOI:
10.17188/1281104

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Bi4Cl2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281104.
Persson, Kristin, & Project, Materials. Materials Data on Bi4Cl2O5 by Materials Project. United States. doi:10.17188/1281104.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Bi4Cl2O5 by Materials Project". United States. doi:10.17188/1281104. https://www.osti.gov/servlets/purl/1281104. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281104,
title = {Materials Data on Bi4Cl2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Bi4O5Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.73 Å. Both Bi–Cl bond lengths are 3.15 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. Both Bi–Cl bond lengths are 3.07 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.34 Å. There are two shorter (3.19 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.94 Å. Both Bi–Cl bond lengths are 3.22 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.73 Å. Both Bi–Cl bond lengths are 3.08 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.33 Å. There are two shorter (3.13 Å) and two longer (3.18 Å) Bi–Cl bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.85 Å. In the eighth 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 2.19–2.45 Å. Both Bi–Cl bond lengths are 3.18 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. Both Bi–Cl bond lengths are 3.23 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.33 Å. There are two shorter (3.09 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Bi–O bond lengths. There are two shorter (3.25 Å) and two longer (3.34 Å) Bi–Cl bond lengths. In the twelfth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.85 Å. Both Bi–Cl bond lengths are 3.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.},
doi = {10.17188/1281104},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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