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Title: Materials Data on Cd5Bi6(Cl3O2)4 by Materials Project

Abstract

Cd5Bi6(O2Cl3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Cd–O bond lengths are 2.33 Å. There are two shorter (3.10 Å) and two longer (3.17 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cd–Cl bond distances ranging from 2.57–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–Cl bond distances ranging from 2.60–2.78 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. The Bi–Cl bond length is 3.08 Å. In the second Bi3+ site, Bi3+ is bonded in amore » 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.30 Å. Both Bi–Cl bond lengths are 3.13 Å. O2- is bonded to one Cd2+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OCdBi3 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four Cd2+ 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 1-coordinate geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a T-shaped geometry to three Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1226955
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; Cd5Bi6(Cl3O2)4; Bi-Cd-Cl-O
OSTI Identifier:
1716919
DOI:
https://doi.org/10.17188/1716919

Citation Formats

The Materials Project. Materials Data on Cd5Bi6(Cl3O2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716919.
The Materials Project. Materials Data on Cd5Bi6(Cl3O2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1716919
The Materials Project. 2020. "Materials Data on Cd5Bi6(Cl3O2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1716919. https://www.osti.gov/servlets/purl/1716919. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1716919,
title = {Materials Data on Cd5Bi6(Cl3O2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd5Bi6(O2Cl3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Cd–O bond lengths are 2.33 Å. There are two shorter (3.10 Å) and two longer (3.17 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cd–Cl bond distances ranging from 2.57–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–Cl bond distances ranging from 2.60–2.78 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. The Bi–Cl bond length is 3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.30 Å. Both Bi–Cl bond lengths are 3.13 Å. O2- is bonded to one Cd2+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OCdBi3 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four Cd2+ 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 1-coordinate geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a T-shaped geometry to three Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.},
doi = {10.17188/1716919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}