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Title: Materials Data on CdBi8(Br5O4)2 by Materials Project

Abstract

CdBi8(O4Br5)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CdBi8(O4Br5)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Br1- atoms to form corner-sharing CdBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.79 Å) and two longer (3.06 Å) Cd–Br bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Br bond lengths are 3.22 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.21 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.35 Å. There are two shorter (3.20 Å) and two longer (3.24 Å) Bi–Br bond lengths. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are four inequivalent Br1- sites. In themore » first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two equivalent Cd2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1226909
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; CdBi8(Br5O4)2; Bi-Br-Cd-O
OSTI Identifier:
1731976
DOI:
https://doi.org/10.17188/1731976

Citation Formats

The Materials Project. Materials Data on CdBi8(Br5O4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731976.
The Materials Project. Materials Data on CdBi8(Br5O4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731976
The Materials Project. 2020. "Materials Data on CdBi8(Br5O4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731976. https://www.osti.gov/servlets/purl/1731976. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1731976,
title = {Materials Data on CdBi8(Br5O4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdBi8(O4Br5)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CdBi8(O4Br5)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Br1- atoms to form corner-sharing CdBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.79 Å) and two longer (3.06 Å) Cd–Br bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Br bond lengths are 3.22 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.21 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.35 Å. There are two shorter (3.20 Å) and two longer (3.24 Å) Bi–Br bond lengths. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two equivalent Cd2+ atoms.},
doi = {10.17188/1731976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}