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Title: Materials Data on Bi24Cl10O31 by Materials Project

Abstract

Bi24O31Cl10 is alpha Pu-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.11 Å) and two longer (2.15 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.29–3.46 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.99 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.36 Å. There are a spread of Bi–Cl bond distances ranging from 3.29–3.44 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.24–2.44 Å.more » The Bi–Cl bond length is 3.51 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 2.26–2.29 Å. There are a spread of Bi–Cl bond distances ranging from 3.32–3.37 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.69 Å. There are one shorter (3.30 Å) and one longer (3.38 Å) Bi–Cl bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.16 Å. There are a spread of Bi–Cl bond distances ranging from 3.26–3.50 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.60 Å. There are one shorter (3.26 Å) and one longer (3.44 Å) Bi–Cl bond lengths. 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 2.18–2.40 Å. There are a spread of Bi–Cl bond distances ranging from 3.39–3.53 Å. In the eleventh 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 2.24–2.31 Å. There are a spread of Bi–Cl bond distances ranging from 3.25–3.40 Å. In the twelfth 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 2.22–2.33 Å. There are a spread of Bi–Cl bond distances ranging from 3.42–3.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4Cl tetrahedra and edges with four OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ and one Cl1- atom to form a mixture of distorted corner and edge-sharing OBi4Cl tetrahedra. The O–Cl bond length is 3.39 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-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 to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Bi3+ atoms. 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 8-coordinate geometry to six Bi3+ and two O2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to six Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-560085
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; Bi24Cl10O31; Bi-Cl-O
OSTI Identifier:
1271256
DOI:
https://doi.org/10.17188/1271256

Citation Formats

The Materials Project. Materials Data on Bi24Cl10O31 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271256.
The Materials Project. Materials Data on Bi24Cl10O31 by Materials Project. United States. doi:https://doi.org/10.17188/1271256
The Materials Project. 2020. "Materials Data on Bi24Cl10O31 by Materials Project". United States. doi:https://doi.org/10.17188/1271256. https://www.osti.gov/servlets/purl/1271256. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1271256,
title = {Materials Data on Bi24Cl10O31 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi24O31Cl10 is alpha Pu-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.11 Å) and two longer (2.15 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.29–3.46 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.99 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.36 Å. There are a spread of Bi–Cl bond distances ranging from 3.29–3.44 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.24–2.44 Å. The Bi–Cl bond length is 3.51 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 2.26–2.29 Å. There are a spread of Bi–Cl bond distances ranging from 3.32–3.37 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.69 Å. There are one shorter (3.30 Å) and one longer (3.38 Å) Bi–Cl bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.16 Å. There are a spread of Bi–Cl bond distances ranging from 3.26–3.50 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.60 Å. There are one shorter (3.26 Å) and one longer (3.44 Å) Bi–Cl bond lengths. 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 2.18–2.40 Å. There are a spread of Bi–Cl bond distances ranging from 3.39–3.53 Å. In the eleventh 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 2.24–2.31 Å. There are a spread of Bi–Cl bond distances ranging from 3.25–3.40 Å. In the twelfth 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 2.22–2.33 Å. There are a spread of Bi–Cl bond distances ranging from 3.42–3.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4Cl tetrahedra and edges with four OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ and one Cl1- atom to form a mixture of distorted corner and edge-sharing OBi4Cl tetrahedra. The O–Cl bond length is 3.39 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-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 to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Bi3+ atoms. 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 8-coordinate geometry to six Bi3+ and two O2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to six Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.},
doi = {10.17188/1271256},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}