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Title: Materials Data on Ag3(Bi2Br3)7 by Materials Project

Abstract

(AgBi4Br7)3(Bi)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four bismuth molecules and one AgBi4Br7 framework. In the AgBi4Br7 framework, there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, an edgeedge with one AgBr6 octahedra, and edges with three BiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ag–Br bond distances ranging from 2.68–3.18 Å. In the second Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, edges with two AgBr6 octahedra, and edges with two BiBr6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ag–Br bond distances ranging from 2.67–3.33 Å. In the third Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, an edgeedge with one AgBr6 octahedra, and edges with three BiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ag–Br bond distances ranging from 2.74–3.12 Å. Theremore » are fifteen inequivalent Bi+1.29+ sites. In the first Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (3.55 Å) and one longer (3.59 Å) Bi–Br bond lengths. In the second Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, edges with two AgBr6 octahedra, and edges with two BiBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Bi–Br bond distances ranging from 2.78–3.01 Å. In the third Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.43–3.57 Å. In the fourth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (3.32 Å) and one longer (3.52 Å) Bi–Br bond lengths. In the fifth Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, an edgeedge with one BiBr6 octahedra, and edges with three AgBr6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Bi–Br bond distances ranging from 2.81–3.05 Å. In the sixth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.33–3.53 Å. In the seventh Bi+1.29+ site, Bi+1.29+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.88 Å) and two longer (2.91 Å) Bi–Br bond lengths. In the eighth Bi+1.29+ site, Bi+1.29+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (3.02 Å) and one longer (3.35 Å) Bi–Br bond lengths. In the ninth Bi+1.29+ site, Bi+1.29+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.31 Å. In the tenth Bi+1.29+ site, Bi+1.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Bi–Br bond lengths. In the eleventh Bi+1.29+ site, Bi+1.29+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.04 Å) and one longer (3.40 Å) Bi–Br bond lengths. In the twelfth Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, an edgeedge with one BiBr6 octahedra, and edges with three AgBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–Br bond distances ranging from 2.76–3.16 Å. In the thirteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 1-coordinate geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.25–3.57 Å. In the fourteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.89–3.26 Å. In the fifteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.43 Å) and two longer (3.50 Å) Bi–Br bond lengths. There are twenty-six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.29+ atoms. In the second Br1- site, Br1- is bonded in a 10-coordinate geometry to two equivalent Bi+1.29+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ag1+ and two Bi+1.29+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Bi+1.29+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.29+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Bi+1.29+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Bi+1.29+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the eleventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Ag1+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Bi+1.29+ atom. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.29+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi+1.29+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ag1+ and one Bi+1.29+ atom. In the sixteenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Ag1+ and one Bi+1.29+ atom. In the seventeenth Br1- site, Br1- is bonded in an L-shaped geometry to one Ag1+ and one Bi+1.29+ atom. In the eighteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ag1+ and one Bi+1.29+ atom. In the nineteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to four Bi+1.29+ atoms. In the twentieth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Bi+1.29+ atom. In the twenty-first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Bi+1.29+ atoms. In the twenty-second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+1.29+ atoms. In the twenty-third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Bi+1.29+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ag1+ and two Bi+1.29+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Bi+1.29+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ag1+ and two Bi+1.29+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-685586
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; Ag3(Bi2Br3)7; Ag-Bi-Br
OSTI Identifier:
1284199
DOI:
10.17188/1284199

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ag3(Bi2Br3)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284199.
Persson, Kristin, & Project, Materials. Materials Data on Ag3(Bi2Br3)7 by Materials Project. United States. doi:10.17188/1284199.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ag3(Bi2Br3)7 by Materials Project". United States. doi:10.17188/1284199. https://www.osti.gov/servlets/purl/1284199. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284199,
title = {Materials Data on Ag3(Bi2Br3)7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(AgBi4Br7)3(Bi)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four bismuth molecules and one AgBi4Br7 framework. In the AgBi4Br7 framework, there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, an edgeedge with one AgBr6 octahedra, and edges with three BiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ag–Br bond distances ranging from 2.68–3.18 Å. In the second Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, edges with two AgBr6 octahedra, and edges with two BiBr6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ag–Br bond distances ranging from 2.67–3.33 Å. In the third Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, an edgeedge with one AgBr6 octahedra, and edges with three BiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ag–Br bond distances ranging from 2.74–3.12 Å. There are fifteen inequivalent Bi+1.29+ sites. In the first Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (3.55 Å) and one longer (3.59 Å) Bi–Br bond lengths. In the second Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, edges with two AgBr6 octahedra, and edges with two BiBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Bi–Br bond distances ranging from 2.78–3.01 Å. In the third Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.43–3.57 Å. In the fourth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (3.32 Å) and one longer (3.52 Å) Bi–Br bond lengths. In the fifth Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, an edgeedge with one BiBr6 octahedra, and edges with three AgBr6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Bi–Br bond distances ranging from 2.81–3.05 Å. In the sixth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.33–3.53 Å. In the seventh Bi+1.29+ site, Bi+1.29+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.88 Å) and two longer (2.91 Å) Bi–Br bond lengths. In the eighth Bi+1.29+ site, Bi+1.29+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (3.02 Å) and one longer (3.35 Å) Bi–Br bond lengths. In the ninth Bi+1.29+ site, Bi+1.29+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.31 Å. In the tenth Bi+1.29+ site, Bi+1.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Bi–Br bond lengths. In the eleventh Bi+1.29+ site, Bi+1.29+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.04 Å) and one longer (3.40 Å) Bi–Br bond lengths. In the twelfth Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, an edgeedge with one BiBr6 octahedra, and edges with three AgBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–Br bond distances ranging from 2.76–3.16 Å. In the thirteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 1-coordinate geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.25–3.57 Å. In the fourteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.89–3.26 Å. In the fifteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.43 Å) and two longer (3.50 Å) Bi–Br bond lengths. There are twenty-six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.29+ atoms. In the second Br1- site, Br1- is bonded in a 10-coordinate geometry to two equivalent Bi+1.29+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ag1+ and two Bi+1.29+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Bi+1.29+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.29+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Bi+1.29+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Bi+1.29+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the eleventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Ag1+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Bi+1.29+ atom. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.29+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi+1.29+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ag1+ and one Bi+1.29+ atom. In the sixteenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Ag1+ and one Bi+1.29+ atom. In the seventeenth Br1- site, Br1- is bonded in an L-shaped geometry to one Ag1+ and one Bi+1.29+ atom. In the eighteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ag1+ and one Bi+1.29+ atom. In the nineteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to four Bi+1.29+ atoms. In the twentieth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Bi+1.29+ atom. In the twenty-first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Bi+1.29+ atoms. In the twenty-second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+1.29+ atoms. In the twenty-third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Bi+1.29+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ag1+ and two Bi+1.29+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Bi+1.29+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ag1+ and two Bi+1.29+ atoms.},
doi = {10.17188/1284199},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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