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Title: Materials Data on RbAg4I5 by Materials Project

Abstract

RbAg4I5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Rb–I bond distances ranging from 3.59–4.07 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.52–4.39 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share corners with two AgI4 trigonal pyramids and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.62–4.31 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share a cornercorner with one RbI6 octahedra and a cornercorner with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 59°.more » There are a spread of Ag–I bond distances ranging from 2.73–3.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–3.54 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.75–3.41 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.66 Å) and one longer (2.72 Å) Ag–I bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.90 Å. There are a spread of Ag–I bond distances ranging from 2.76–3.15 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two I1- atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share an edgeedge with one RbI6 octahedra. The Ag–Ag bond length is 3.13 Å. There are a spread of Ag–I bond distances ranging from 2.84–2.98 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–3.22 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and four I1- atoms. The Ag–Ag bond length is 3.05 Å. There are a spread of Ag–I bond distances ranging from 2.76–3.22 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 3.16 Å. There are a spread of Ag–I bond distances ranging from 2.84–3.04 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–2.87 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one Ag1+ and five I1- atoms. There are a spread of Ag–I bond distances ranging from 2.81–3.81 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.70–3.46 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to one Ag1+ and two I1- atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Ag–I bond lengths. In the fifteenth Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share a cornercorner with one RbI6 octahedra and a cornercorner with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 84°. There are a spread of Ag–I bond distances ranging from 2.76–3.41 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.86–3.19 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+ and three Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Rb1+ and one Ag1+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Ag1+ atom. In the eleventh I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.« less

Publication Date:
Other Number(s):
mp-676391
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; RbAg4I5; Ag-I-Rb
OSTI Identifier:
1283037
DOI:
https://doi.org/10.17188/1283037

Citation Formats

The Materials Project. Materials Data on RbAg4I5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283037.
The Materials Project. Materials Data on RbAg4I5 by Materials Project. United States. doi:https://doi.org/10.17188/1283037
The Materials Project. 2020. "Materials Data on RbAg4I5 by Materials Project". United States. doi:https://doi.org/10.17188/1283037. https://www.osti.gov/servlets/purl/1283037. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283037,
title = {Materials Data on RbAg4I5 by Materials Project},
author = {The Materials Project},
abstractNote = {RbAg4I5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Rb–I bond distances ranging from 3.59–4.07 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.52–4.39 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share corners with two AgI4 trigonal pyramids and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.62–4.31 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share a cornercorner with one RbI6 octahedra and a cornercorner with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ag–I bond distances ranging from 2.73–3.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–3.54 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.75–3.41 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.66 Å) and one longer (2.72 Å) Ag–I bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.90 Å. There are a spread of Ag–I bond distances ranging from 2.76–3.15 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two I1- atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share an edgeedge with one RbI6 octahedra. The Ag–Ag bond length is 3.13 Å. There are a spread of Ag–I bond distances ranging from 2.84–2.98 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–3.22 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and four I1- atoms. The Ag–Ag bond length is 3.05 Å. There are a spread of Ag–I bond distances ranging from 2.76–3.22 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 3.16 Å. There are a spread of Ag–I bond distances ranging from 2.84–3.04 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–2.87 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one Ag1+ and five I1- atoms. There are a spread of Ag–I bond distances ranging from 2.81–3.81 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.70–3.46 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to one Ag1+ and two I1- atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Ag–I bond lengths. In the fifteenth Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share a cornercorner with one RbI6 octahedra and a cornercorner with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 84°. There are a spread of Ag–I bond distances ranging from 2.76–3.41 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.86–3.19 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+ and three Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Rb1+ and one Ag1+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Ag1+ atom. In the eleventh I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.},
doi = {10.17188/1283037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}